-- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.0060 -1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8682 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 1.7328 -1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8682 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7328 -1.0007 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0060 1.0007 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 8 2 0 0 0 0 > C7H7Br > 171.037 > 591-17-3 > 3-BROMOTOLUENE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.8635 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8635 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0.0034 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7349 -1.0056 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0034 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0.8635 -0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0.8635 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 1.7349 1.0056 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 6 7 2 0 0 0 0 > C6H4Br2 > 235.906 > 106-37-6 > 1,4-DIBROMOBENZENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0011 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8660 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0011 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0.8660 1.0005 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7331 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8660 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 1.7308 0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7331 -0.4991 0.0000 C 0 0 0 0 0 0 0 0 0 2.5979 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 1.7308 -0.4991 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5979 -0.9983 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 6 8 2 0 0 0 0 > C8H8BrNO > 214.062 > 103-88-8 > 4'-BROMOACETANILIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.0000 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8644 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.0004 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8667 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 1.7310 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8644 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7310 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 9 2 0 0 0 0 > C9H11Br > 199.09 > 576-83-0 > 2-BROMOMESITYLENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4323 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4323 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4346 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4346 -1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 -1.4998 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.2992 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 1.4998 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 9 2 0 0 0 0 > C8H7Br > 183.048 > 2039-88-5 > 2-BROMOSTYRENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.7527 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 1.5089 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0.9478 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1843 -0.6382 0.0000 O 0 0 0 0 0 0 0 0 0 2.4603 -0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 1.8991 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9429 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 2.6578 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8943 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6578 0.3516 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H9BrO > 201.063 > 589-10-6 > 2-BROMOETHYL PHENYL ETHER $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.1385 -0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0.5312 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0.1458 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1238 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 1.5093 -0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 1.1239 0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8080 0.2915 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8080 0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 > C7H7Br > 171.037 > 100-39-0 > BENZYL BROMIDE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.4298 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0.4274 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 1.0006 0.0000 F 0 0 0 0 0 0 0 0 0 0.4274 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 -1.0006 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2992 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 8 1 0 0 0 0 > C6H4BrF > 175 > 1072-85-1 > 1-BROMO-2-FLUOROBENZENE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 0.7632 0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 1.7643 0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0.2260 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0.2961 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 2.2344 0.9494 0.0000 C 0 0 0 0 0 0 0 0 0 2.3137 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7692 0.8211 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6898 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 3.2385 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 3.3119 -0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2331 -0.0733 0.0000 C 0 0 0 0 0 0 0 0 0 3.7819 0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2374 -0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7776 0.7203 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6983 -0.9951 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7819 0.6838 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 > C14H11BrO > 275.145 > 135-73-9 > 2-BROMO-4'-PHENYLACETOPHENONE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.1481 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0.5142 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0.1434 -1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1331 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4968 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0.2083 1.4257 0.0000 F 0 0 0 0 0 0 0 0 0 1.1259 -1.4257 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8026 -0.7875 0.0000 Br 0 0 0 0 0 0 0 0 0 1.8026 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C7H6BrF > 189.027 > 446-48-0 > 2-FLUOROBENZYL BROMIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4031 -0.0829 0.0000 C 0 0 0 0 0 0 0 0 0 1.2140 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0.5017 -1.0817 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5066 0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 2.1309 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 1.1130 1.4908 0.0000 F 0 0 0 0 0 0 0 0 0 1.4211 -1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3199 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 2.2344 -0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2164 -1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2344 0.1360 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 7 9 1 0 0 0 0 > C9H9FO > 152.168 > 2836-82-0 > 2-FLUOROPHENYLACETONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.7824 -0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3683 -0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2047 0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7887 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0.6211 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0.7848 0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9572 1.0412 0.0000 F 0 0 0 0 0 0 0 0 0 -2.7925 -0.0133 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7960 -0.9450 0.0000 F 0 0 0 0 0 0 0 0 0 1.2013 -0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 2.2052 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 2.7925 0.4802 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 1 0 0 0 0 > C8H6BrF3 > 239.035 > 402-49-3 > 4-(TRIFLUOROMETHYL)BENZYL BROMIDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.6752 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0.2835 -0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3593 -0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9763 0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0.9735 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0.5846 -1.1766 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3444 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9585 1.1766 0.0000 C 0 0 0 0 0 0 0 0 0 1.9498 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6366 0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 2.6339 1.0128 0.0000 O 0 0 0 0 0 0 0 0 0 2.2508 -0.6621 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6189 0.6621 0.0000 F 0 0 0 0 0 0 0 0 0 3.6189 0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 8 10 1 0 0 0 0 > C10H9FO3 > 196.178 > 63131-29-3 > METHYL 4-FLUOROBENZOYLACETATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0036 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0.4733 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0.5117 1.2245 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0006 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 1.4751 -0.5238 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0422 -1.3619 0.0000 Br 0 0 0 0 0 0 0 0 0 1.5136 1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2414 1.3619 0.0000 F 0 0 0 0 0 0 0 0 0 -1.9976 0.2348 0.0000 F 0 0 0 0 0 0 0 0 0 -0.9356 -0.6057 0.0000 F 0 0 0 0 0 0 0 0 0 1.9976 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 7 11 1 0 0 0 0 > C7H4BrF3 > 225.008 > 392-83-6 > 2-BROMOBENZOTRIFLUORIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0036 0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0.3213 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9689 0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0.6800 1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3359 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 1.3058 -0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9702 0.9532 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0844 -0.0626 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0195 1.9257 0.0000 F 0 0 0 0 0 0 0 0 0 1.6573 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3203 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0301 -1.9257 0.0000 O 0 0 0 0 0 0 0 0 0 1.9702 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 10 13 1 0 0 0 0 > C9H7F3O > 188.149 > 17408-14-9 > 2'-(TRIFLUOROMETHYL)ACETOPHENONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -1.7308 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8666 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4708 1.9811 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6720 1.3553 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1521 0.1011 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0049 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8666 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0.8642 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0049 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 1.7283 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0.8642 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0049 -1.9811 0.0000 O 0 0 0 0 0 0 0 0 0 1.4683 1.9811 0.0000 F 0 0 0 0 0 0 0 0 0 2.1496 0.1011 0.0000 F 0 0 0 0 0 0 0 0 0 2.6720 1.3553 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 10 8 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 9 11 2 0 0 0 0 > C8H4F6O > 230.11 > 349-58-6 > 3,5-BIS(TRIFLUOROMETHYL)PHENOL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.6994 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0.1072 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0.2877 1.2664 0.0000 C 0 0 0 0 0 0 0 0 0 1.7034 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8752 -0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0.5237 -1.3699 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.6994 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 2.1127 -0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 2.2884 1.0642 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2845 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4602 -1.1604 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.2884 0.6621 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 > C8H5Cl3O > 223.485 > 13608-87-2 > 2',3',4'-TRICHLOROACETOPHENONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4225 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0.4080 1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 1.2986 -0.4670 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3058 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4105 -1.5020 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.4610 1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 2.1651 0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3203 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1651 -0.5271 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 > C7H6Cl2O > 177.029 > 1984-59-4 > 2,3-DICHLOROANISOLE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.6729 0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0.0541 -0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0.3070 1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 1.6722 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9282 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6730 1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 2.0430 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 2.2982 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2990 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5542 -1.2520 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.2982 0.6044 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C8H6Cl2O > 189.04 > 2642-63-9 > 3',4'-DICHLOROACETOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.1107 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8478 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3396 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0.8382 -0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8040 -0.3878 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2958 1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 1.5728 0.3854 0.0000 O 0 0 0 0 0 0 0 0 0 1.0646 -1.2645 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0304 0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5387 -1.0694 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5387 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 9 2 0 0 0 0 > C8H7ClO2 > 170.595 > 2905-65-9 > METHYL 3-CHLOROBENZOATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0076 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0.4924 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0.4924 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0077 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 1.4924 0.4830 0.0000 C 0 0 0 0 0 0 0 0 0 1.4924 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2664 -1.3490 0.0000 F 0 0 0 0 0 0 0 0 0 -0.9205 0.6132 0.0000 F 0 0 0 0 0 0 0 0 0 -1.9924 -0.2094 0.0000 F 0 0 0 0 0 0 0 0 0 1.9924 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 1.9924 1.3490 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 > C7H4ClF3 > 180.557 > 98-15-7 > 3-CHLOROBENZOTRIFLUORIDE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.6791 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9753 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0.2865 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3702 -1.2088 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.2818 1.2088 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9553 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0.9728 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0.6766 0.9753 0.0000 C 0 0 0 0 0 0 0 0 0 1.9553 -0.2023 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 > C7H6ClF > 144.576 > 452-73-3 > 2-CHLORO-4-FLUOROTOLUENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4778 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1577 0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 1.4669 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0.1456 -1.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0.1649 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1445 0.4789 0.0000 C 0 0 0 0 0 0 0 0 0 1.7991 1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0.7954 -1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 1.1469 1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7991 1.2395 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4766 -0.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 > C8H7ClO2 > 170.595 > 21615-34-9 > 2-METHOXYBENZOYL CHLORIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0024 -0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0.3201 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9652 -0.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0.6788 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3345 0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 1.3046 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0831 0.0662 0.0000 F 0 0 0 0 0 0 0 0 0 -1.9689 -0.9567 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0181 -1.9268 0.0000 F 0 0 0 0 0 0 0 0 0 1.6584 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0313 1.9268 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3166 0.7618 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.9689 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 10 13 1 0 0 0 0 > C8H4ClF3O > 208.567 > 312-94-7 > 2-(TRIFLUOROMETHYL)BENZOYL CHLORIDE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -2.6507 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4158 -0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9254 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6142 0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4523 -1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9583 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8489 1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3499 -0.3924 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.7306 -0.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0.2155 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0.9547 -0.1611 0.0000 C 0 0 0 0 0 0 0 0 0 1.9184 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 2.6472 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 3.6106 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 4.3499 0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 6 9 1 0 0 0 0 > C13H17ClO > 224.73 > 50606-95-6 > 4-N-HEXYLBENZOYL CHLORIDE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -1.0876 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1122 -0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7737 -0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3867 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0.5576 0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7523 -0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3655 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 1.4484 -0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 1.1038 1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2228 0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0482 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 2.3004 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 1.4875 -1.1509 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0334 0.4553 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.1847 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 4.0334 0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 7 11 1 0 0 0 0 > C12H15ClO3 > 242.702 > 637-07-0 > CLOFIBRATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 1.5081 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0.5043 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1.7632 0.9809 0.0000 F 0 0 0 0 0 0 0 0 0 1.4238 -0.9809 0.0000 F 0 0 0 0 0 0 0 0 0 2.4998 -0.1432 0.0000 F 0 0 0 0 0 0 0 0 0 0.0084 -0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9857 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9978 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4936 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4998 -0.0084 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H4ClF3 > 180.557 > 98-56-6 > 4-CHLOROBENZOTRIFLUORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.4033 -0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2853 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0.3986 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3209 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0.6321 1.2883 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0920 1.4906 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3209 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1276 0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4389 -1.4906 0.0000 O 0 0 0 0 0 0 0 0 0 1.4316 0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 2.1276 -0.8982 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C8H6Cl2O > 189.04 > 2476-37-1 > 2',5'-DICHLOROACETOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.1192 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1192 0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5745 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 1.0969 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0970 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5450 -0.7995 0.0000 C 0 0 0 0 0 0 0 0 0 1.8075 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8050 0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 1.5474 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 2.7780 -0.1541 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7780 0.4142 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 6 8 2 0 0 0 0 > C8H8ClNO > 169.61 > 539-03-7 > 4'-CHLOROACETANILIDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.9920 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4936 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4936 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9936 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.5008 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9920 1.7324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.5008 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9920 -1.7324 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.5041 0.8680 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9944 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.9944 1.7324 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9944 -1.7324 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0033 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 2.5041 0.8680 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 7 10 2 0 0 0 0 > C8H4Cl6 > 312.836 > 1079-17-0 > ALPHA,ALPHA',2,3,5,6-HEXACHLORO-P-XYLENE $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0 0 -0.4231 0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0.4257 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2946 0.7217 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4105 -0.7594 0.0000 O 0 0 0 0 0 0 0 0 0 1.2947 0.2457 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1611 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 2.1611 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0376 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 3.0376 0.2709 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 > C6H11ClO2 > 150.605 > 3153-36-4 > ETHYL 4-CHLOROBUTYRATE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.0036 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0.8632 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8632 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0.8632 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 1.7372 -1.0004 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8632 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7372 -1.0004 0.0000 I 0 0 0 0 0 0 0 0 0 -0.0036 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 8 2 0 0 0 0 > C6H4FI > 222 > 1121-86-4 > 3-FLUOROIODOBENZENE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.9968 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4960 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0.4960 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 2.0057 -0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.4983 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4983 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9993 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0057 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 6 7 2 0 0 0 0 > C6H4BrI > 282.906 > 589-87-7 > 1-BROMO-4-IODOBENZENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.6792 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3083 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0674 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6787 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0.6768 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0.9248 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2977 0.4937 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2981 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 2.2977 0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 6 8 2 0 0 0 0 > C8H9Cl > 140.612 > 104-82-5 > 4-METHYLBENZYL CHLORIDE $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 -0.1703 0.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0.8150 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7167 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6247 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 1.3614 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 1.2692 0.9930 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7236 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2655 1.7788 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0783 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0.9039 -1.6193 0.0000 C 0 0 0 0 0 0 0 0 0 2.2699 1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2699 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1778 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5387 -2.5707 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.7243 1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 2.8162 0.2011 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2676 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8126 2.5707 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.1785 -0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 3.7311 1.9937 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.7311 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 2 0 0 0 0 9 10 1 0 0 0 0 19 21 1 0 0 0 0 > C15H10Cl3NO2 > 342.61 > 14405-03-9 > 2-CHLOROACETYLAMINO-2',5-DICHLOROBENZOPHENONE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.6754 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0.0518 -0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0.3046 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 1.6748 -0.2841 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9283 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6755 0.9319 0.0000 C 0 0 0 0 0 0 0 0 0 2.2984 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3015 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2984 0.2841 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 > C7H7IO > 234.036 > 696-62-8 > 4-IODOANISOLE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.9673 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0.1227 -0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 1.9009 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 1.0275 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7532 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.1684 -1.4606 0.0000 O 0 0 0 0 0 0 0 0 0 2.5386 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 1.9996 1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8061 0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6027 -0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6940 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4929 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5386 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 > C12H14O > 174.243 > 5422-88-8 > CYCLOPENTYL PHENYL KETONE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 0.8569 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 1.7283 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 1.7283 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 2.6020 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 1.7283 -2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8569 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 2.6020 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 1.7283 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7283 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7283 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6020 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6020 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 7 11 2 0 0 0 0 9 13 2 0 0 0 0 17 18 1 0 0 0 0 > C14H9NO3 > 239.23 > 116-85-8 > 1-AMINO-4-HYDROXYANTHRAQUINONE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.1420 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0.1420 0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0.5275 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1199 -0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 1.1199 0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 1.5076 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8087 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 1.8087 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 > C8H16 > 112.215 > 1678-91-7 > ETHYLCYCLOHEXANE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.0265 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0230 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0.5656 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 0.5656 -0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5237 -0.8617 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5237 0.8617 0.0000 O 0 0 0 0 0 0 0 0 0 1.5237 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 1.5237 -0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 > C6H8O2 > 112.128 > 1560-11-8 > 1-CYCLOPENTENECARBOXYLIC ACID $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 1.1365 1.5603 0.0000 C 0 4 0 0 0 0 0 0 0 0.4598 1.0715 0.0000 C 0 4 0 0 0 0 0 0 0 -0.0386 1.8611 0.0000 C 0 4 0 0 0 0 0 0 0 2.1236 1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5514 1.0594 0.0000 C 0 4 0 0 0 0 0 0 0 -1.1436 1.5072 0.0000 C 0 4 0 0 0 0 0 0 0 -1.1244 -1.3796 0.0000 C 0 4 0 0 0 0 0 0 0 -0.5056 -0.9631 0.0000 C 0 4 0 0 0 0 0 0 0 0.0000 -1.8611 0.0000 C 0 4 0 0 0 0 0 0 0 -2.1236 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0.4406 -0.9678 0.0000 C 0 4 0 0 0 0 0 0 0 1.1773 -1.3604 0.0000 C 0 4 0 0 0 0 0 0 0 -0.0506 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 > C12H14Fe > 214.09 > 1291-47-0 > 1,1'-DIMETHYLFERROCENE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.0000 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8639 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0.8639 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8639 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0.8639 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7327 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8639 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 1.7327 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7327 0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8639 2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 1.7327 0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 > C11H12O > 160.216 > 19832-98-5 > 4-METHYL-1-TETRALONE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -0.8641 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7329 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0.8641 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7329 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5970 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.8641 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 1.7329 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.8641 1.7510 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5970 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 1.7329 -1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 2.5970 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 2.5970 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 7 10 2 0 0 0 0 9 13 1 0 0 0 0 15 16 1 0 0 0 0 > C15H12O > 208.26 > 1468-95-7 > 9-ANTHRACENEMETHANOL $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.3352 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1.3262 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0088 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2856 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 1.9704 0.5480 0.0000 O 0 0 0 0 0 0 0 0 0 1.6790 -1.1514 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9823 1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2766 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 2.9615 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6206 0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 3.6085 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6175 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6085 0.6121 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 3 0 0 0 0 8 10 2 0 0 0 0 > C10H9NO2 > 175.187 > 7153-22-2 > ETHYL 4-CYANOBENZOATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 1.2468 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.7438 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0.7438 0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 2.2481 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2431 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2431 0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 2.7583 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 2.7583 0.8653 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7462 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7499 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7583 0.0084 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 6 9 1 0 0 0 0 > C9H7NO > 145.161 > 1443-80-7 > 4-ACETYLBENZONITRILE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.1673 -0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3383 0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0.7620 -0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9377 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0.4152 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2819 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 1.5347 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8814 -0.5923 0.0000 C 0 0 0 0 0 0 0 0 0 1.3590 0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0499 0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 2.4759 -0.3370 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6518 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 2.6518 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C11H12O2 > 176.215 > 4133-34-0 > 7-METHOXY-2-TETRALONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.0036 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.4970 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0.4970 -0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9951 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1.5006 0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 1.7327 0.0000 F 0 0 0 0 0 0 0 0 0 1.5006 -0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -1.7327 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.0011 -0.0072 0.0000 N 0 0 0 0 0 0 0 0 0 2.0011 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 5 10 1 0 0 0 0 7 10 2 0 0 0 0 > C7H3ClFN > 155.559 > 668-45-1 > 2-CHLORO-6-FLUOROBENZONITRILE $$$$ -- StrEd -- 11 11 0 0 1 0 0 0 0 0 0 0.6741 -0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0.0505 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0.3034 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 1.6733 -0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9293 0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6741 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 2.0440 0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 2.2968 -0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3024 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5553 1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2968 -0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 6 9 2 0 0 0 0 > C10H14O > 150.221 > 6485-40-1 > (R)-(-)-CARVONE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 -1.0019 -0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9973 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5201 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4596 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5333 0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4823 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0.4596 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0529 1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0.5201 -0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5352 0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4841 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0.9955 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 1.0529 -1.6958 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0202 -0.1165 0.0000 C 0 0 0 0 0 0 0 0 0 1.9973 0.0558 0.0000 C 0 0 0 0 0 0 0 0 0 2.5333 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 2.4823 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 3.5352 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 3.4841 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 4.0202 0.1197 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 19 20 1 0 0 0 0 > C18H12O2 > 260.292 > 844-51-9 > 2,5-DIPHENYL-1,4-BENZOQUINONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.1805 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0.9412 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7511 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0.3683 -1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0.7511 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 1.8897 -0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9412 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5117 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1805 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 1.5117 1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8897 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3683 1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 2 0 0 0 0 > C10H12O2 > 164.204 > 527-17-3 > DUROQUINONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.9979 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4971 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4971 0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0018 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.4995 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9979 -1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4995 0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9979 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 1.0003 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0018 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 7 9 1 0 0 0 0 > C8H8O2 > 136.15 > 527-61-7 > 2,6-DIMETHYLBENZOQUINONE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.6767 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0.0505 -0.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0.3058 0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 1.6736 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9343 -0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6791 0.9247 0.0000 C 0 0 0 0 0 0 0 0 0 2.3021 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3052 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3021 0.2865 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 6 8 1 0 0 0 0 > C8H14O > 126.199 > 5441-51-0 > 4-ETHYLCYCLOHEXANONE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 0.3184 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 1.3071 -0.4488 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3184 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.6627 0.0000 C 0 0 0 0 0 0 0 0 0 1.6463 -1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 1.9593 0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3071 -0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3365 1.6124 0.0000 N 0 0 0 0 0 0 0 0 0 2.6273 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 2.9482 0.1148 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6463 0.0835 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9593 -1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 3.2873 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6273 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9482 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2873 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 10 13 1 0 0 0 0 15 16 1 0 0 0 0 > C15H11N > 205.259 > 2510-95-4 > 2,3-DIPHENYLACRYLONITRILE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.0403 0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0.0386 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 1.5796 0.8717 0.0000 C 0 0 0 0 0 0 0 0 0 1.5027 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4070 0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4839 -0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 1.1174 1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 1.8061 -1.8084 0.0000 F 0 0 0 0 0 0 0 0 0 2.4923 -0.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0.5779 -1.2304 0.0000 F 0 0 0 0 0 0 0 0 0 0.1180 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4857 -0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4923 -0.6719 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 3 0 0 0 0 7 11 1 0 0 0 0 > C9H6F3N > 185.149 > 3038-47-9 > 2-(TRIFLUOROMETHYL)PHENYLACETONITRILE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4082 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 1.2605 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0.4346 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4586 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 2.1464 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 1.2339 -1.4976 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3158 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3110 0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 2.1729 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1729 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 3 0 0 0 0 7 9 1 0 0 0 0 > C8H6BrN > 196.046 > 19472-74-3 > 2-BROMOPHENYLACETONITRILE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4972 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.4996 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9981 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9981 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 1.0005 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 1.0005 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4972 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0021 -0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4989 1.7312 0.0000 N 0 0 0 0 0 0 0 0 0 0.4996 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 2.0021 -0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 1.5013 1.7312 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 3 0 0 0 0 7 10 2 0 0 0 0 > C8H4N2O2 > 160.132 > 4733-50-0 > 2,3-DICYANOHYDROQUINONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4948 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0.1096 -0.5923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1096 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4868 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 1.1088 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0.8680 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4837 -0.0866 0.0000 N 0 0 0 0 0 0 0 0 0 1.4868 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 1.7204 -1.2521 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.4837 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H6ClN > 151.595 > 21423-81-4 > 3-CHLORO-4-METHYLBENZONITRILE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.8210 -1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7318 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0072 -1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7285 -1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0.1612 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0.8979 -1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6384 -1.9186 0.0000 N 0 0 0 0 0 0 0 0 0 0.2455 1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0.9894 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 1.7236 -1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5682 1.9186 0.0000 C 0 0 0 0 0 0 0 0 0 2.6384 -1.3649 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 6 9 2 0 0 0 0 > C9H9NO2 > 163.176 > 19179-31-8 > 3,5-DIMETHOXYBENZONITRILE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7894 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2046 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3682 -0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7881 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0.7845 0.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0.6137 -0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7916 0.2840 0.0000 N 0 0 0 0 0 0 0 0 0 1.2009 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 2.2044 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 2.7916 0.6185 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 8 2 0 0 0 0 > C8H6BrN > 196.046 > 17201-43-3 > 4-CYANOBENZYL BROMIDE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.0048 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8693 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.8598 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 1.5028 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8693 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7340 0.4913 0.0000 F 0 0 0 0 0 0 0 0 0 0.8598 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 1.7340 0.4913 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0048 -1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C6H4F2O > 130.094 > 28177-48-2 > 2,6-DIFLUOROPHENOL $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.2771 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0.5065 -0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 1.1128 0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 2.2219 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4231 -0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0.1731 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 3.0834 -0.8969 0.0000 F 0 0 0 0 0 0 0 0 0 2.8030 0.4168 0.0000 F 0 0 0 0 0 0 0 0 0 1.7849 -1.2960 0.0000 F 0 0 0 0 0 0 0 0 0 -0.5873 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1987 -0.9575 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1360 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0834 -0.2526 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 6 10 2 0 0 0 0 > C9H6F3N > 185.149 > 2338-76-3 > 3-(TRIFLUOROMETHYL)PHENYLACETONITRILE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.0060 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0.8656 -0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0205 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8560 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 1.7323 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0.8463 1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7347 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 1.7179 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 2.6088 -0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6088 -0.0241 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 3 0 0 0 0 6 8 1 0 0 0 0 > C9H9N > 131.177 > 2947-60-6 > M-TOLYLACETONITRILE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.4298 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0.4274 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 1.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0.4274 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 -1.0006 0.0000 O 0 0 0 0 0 0 0 0 0 1.2992 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 8 1 0 0 0 0 > C6H6O2 > 110.112 > 120-80-9 > CATECHOL $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3168 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0.9551 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0.6685 1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6612 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 1.9452 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0.6083 -1.4068 0.0000 O 0 0 0 0 0 0 0 0 0 1.6513 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3068 0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0081 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 2.2969 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2969 0.7275 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H7NO3 > 153.138 > 89-73-6 > SALICYLHYDROXAMIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.3572 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 1.0791 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0.5907 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5954 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 2.0438 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0.8384 -1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 1.5578 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3172 0.6159 0.0000 N 0 0 0 0 0 0 0 0 0 2.2843 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2843 0.3344 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H7NO2 > 137.138 > 94-67-7 > SALICYLALDOXIME $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.4424 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0.3826 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3396 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3826 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 1.2824 -0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0.3253 -1.5478 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1796 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2150 1.5478 0.0000 C 0 0 0 0 0 0 0 0 0 1.3397 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 2.1123 -0.6505 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1223 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0769 -0.3365 0.0000 O 0 0 0 0 0 0 0 0 0 2.2345 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 3.0121 -0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 3.0769 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 8 11 2 0 0 0 0 14 15 2 0 0 0 0 > C13H10O2 > 198.221 > 13020-57-0 > 3-HYDROXYBENZOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -1.5049 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5008 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7263 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4992 0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4592 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0313 -0.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0.0241 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0.9559 -0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5706 -1.3724 0.0000 O 0 0 0 0 0 0 0 0 0 1.0305 1.1581 0.0000 C 0 0 0 0 0 0 0 0 0 1.4976 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 2.4992 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 10 11 2 0 0 0 0 > C11H16O > 164.247 > 613-92-3 > 6-TERT-BUTYL-M-CRESOL $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.9983 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4973 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4973 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0051 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.4973 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0.4973 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0.9959 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0051 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 > C6H5FO > 112.104 > 371-41-5 > 4-FLUOROPHENOL $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.9993 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4983 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4983 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0057 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.4960 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0.4960 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0.9968 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0057 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 > C6H5ClO > 128.558 > 106-48-9 > 4-CHLOROPHENOL $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 1.3179 -0.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0.3373 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 2.0082 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 1.5981 -1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3373 -0.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0.0571 0.9522 0.0000 O 0 0 0 0 0 0 0 0 0 2.9862 0.2386 0.0000 C 0 0 0 0 0 0 0 0 0 1.7280 1.4399 0.0000 O 0 0 0 0 0 0 0 0 0 2.5685 -1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3179 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 3.2690 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5981 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0082 -1.2117 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5685 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9862 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2690 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 9 11 1 0 0 0 0 15 16 1 0 0 0 0 > C13H10O3 > 214.221 > 118-55-8 > PHENYL SALICYLATE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.6812 -0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9748 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0.2841 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3672 -1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2840 1.2059 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9545 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0.9748 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0.6812 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 1.9545 -0.2021 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C6H6O3 > 126.112 > 533-73-3 > 1,2,4-TRIHYDROXYBENZENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.2511 -0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9939 -0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4741 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0.6872 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9498 -0.3664 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4300 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 1.4300 0.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0.9102 -1.2715 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1653 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6876 -1.0510 0.0000 O 0 0 0 0 0 0 0 0 0 2.3884 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1313 0.8938 0.0000 O 0 0 0 0 0 0 0 0 0 3.1313 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 6 9 1 0 0 0 0 > C9H10O4 > 182.176 > 3943-89-3 > ETHYL 3,4-DIHYDROXYBENZOATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3105 -0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0.9581 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0.6644 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6644 -0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 1.9426 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0.6042 1.4082 0.0000 O 0 0 0 0 0 0 0 0 0 1.6490 -1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3023 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0086 0.7992 0.0000 O 0 0 0 0 0 0 0 0 0 2.2965 -0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2965 -0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 7 10 1 0 0 0 0 > C9H10O2 > 150.177 > 610-99-1 > 2'-HYDROXYPROPIOPHENONE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.1492 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0.5128 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0.1492 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1242 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 1.4998 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0.2071 1.4251 0.0000 O 0 0 0 0 0 0 0 0 0 1.1242 -1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8055 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 1.8055 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C8H10O > 122.167 > 90-00-6 > 2-ETHYLPHENOL $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.9404 -0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1162 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0037 -1.3232 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7109 -1.6314 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3480 0.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0.7645 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0.5815 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5237 1.6314 0.0000 F 0 0 0 0 0 0 0 0 0 1.7109 -1.0174 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 > C6H4F2O > 130.094 > 2713-34-0 > 3,5-DIFLUOROPHENOL $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.6812 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0.9773 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2817 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 1.3672 -1.2060 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.2840 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 1.9546 0.7053 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.9726 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6813 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9546 -0.2022 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C6H4Cl2O > 163.003 > 95-77-2 > 3,4-DICHLOROPHENOL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.7416 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2384 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2384 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7505 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.7465 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0.7465 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2562 -0.8645 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2562 0.8644 0.0000 O 0 0 0 0 0 0 0 0 0 1.2473 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 1.2473 -1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 1.2473 1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 2.2562 -0.0096 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 > C7H5BrO4 > 233.018 > 16534-12-6 > 4-BROMO-3,5-DIHYDROXYBENZOIC ACID $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 1.3078 -0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0.3256 -0.3700 0.0000 Se 0 0 0 0 0 0 0 0 0 1.9668 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 1.6334 0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3256 0.3700 0.0000 Se 0 0 0 0 0 0 0 0 0 2.9569 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 2.6182 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3078 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 3.2825 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9668 0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6334 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9569 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6182 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2825 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 7 9 1 0 0 0 0 13 14 1 0 0 0 0 > C12H10Se2 > 312.131 > 1666-13-3 > DIPHENYL DISELENIDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -1.1629 0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8633 -0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4834 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1443 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0.1060 -1.0594 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5477 -1.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0.4835 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7781 1.8047 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4439 1.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0.7830 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2408 -2.5376 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0986 2.5376 0.0000 C 0 0 0 0 0 0 0 0 0 1.7645 -0.5455 0.0000 O 0 0 0 0 0 0 0 0 0 2.4439 0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 7 10 1 0 0 0 0 > C10H12O4 > 196.203 > 830-79-5 > 2,4,6-TRIMETHOXYBENZALDEHYDE $$$$ -- StrEd -- 20 19 0 0 0 0 0 0 0 0 0 -1.7357 0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8633 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5960 0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0094 0.1091 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4748 0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3225 0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 1.7110 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2014 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 2.5898 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0490 0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 3.4439 0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9340 0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 4.3227 0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 -7.7881 0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 -6.9465 -0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 5.1704 0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 6.0493 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 6.9031 -0.0031 0.0000 C 0 0 0 0 0 0 0 0 0 7.7881 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 > C18H36O2 > 284.483 > 57-11-4 > STEARIC ACID $$$$ -- StrEd -- 26 29 0 0 0 0 0 0 0 0 0 0.4648 -0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4648 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 1.2149 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0.6810 -1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6810 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2149 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 2.1722 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 1.6338 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6338 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1722 -0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 2.3840 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3840 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 3.3459 -1.0722 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3459 1.0722 0.0000 N 0 0 0 0 0 0 0 0 0 4.0869 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0869 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 5.0441 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 3.8798 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0441 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8798 -0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 5.7988 -0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 4.6300 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7988 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6300 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 5.5872 0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5872 -0.9251 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 > C24H20N2 > 336.44 > 531-91-9 > N,N'-DIPHENYLBENZIDINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.8460 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6559 0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0950 -1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7944 -1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0.2733 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0.8437 -1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9893 -2.1326 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5551 -0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 1.0339 -0.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0.4682 1.4683 0.0000 O 0 0 0 0 0 0 0 0 0 1.6044 -1.8005 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2780 2.1326 0.0000 C 0 0 0 0 0 0 0 0 0 2.5551 -1.4755 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 6 9 2 0 0 0 0 > C9H10O4 > 182.176 > 1132-21-4 > 3,5-DIMETHOXYBENZOIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.3478 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0.3477 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0879 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3201 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 1.3201 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0.8701 1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5801 -1.2227 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0302 0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 1.5800 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 2.0302 -1.1577 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 > C7H6O3 > 138.123 > 99-06-9 > 3-HYDROXYBENZOIC ACID $$$$ -- StrEd -- 18 21 0 0 0 0 0 0 0 0 0 -0.2500 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2499 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 1.2499 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2500 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7500 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 1.2499 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 1.7500 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2499 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7501 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7501 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 2.7499 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 2.7499 1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2500 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 3.2500 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 7 12 2 0 0 0 0 9 10 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 > C18H12 > 228.293 > 218-01-9 > CHRYSENE $$$$ -- StrEd -- 18 21 0 0 0 0 0 0 0 0 0 0.0000 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8565 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0.8565 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8565 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0.8565 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7295 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 1.7350 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7295 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 1.7350 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6082 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 2.6082 -0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6082 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 2.6082 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4812 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 3.4812 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4812 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 3.4812 0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 > C18H12 > 228.293 > 92-24-0 > NAPHTHACENE $$$$ -- StrEd -- 6 6 0 0 0 0 0 0 0 0 0 -0.2684 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.3117 0.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0.3117 -0.8076 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2697 -0.0060 0.0000 S 0 0 0 0 0 0 0 0 0 1.2697 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 1.2697 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 > C3H4N2S > 100.144 > 872-35-5 > 2-MERCAPTOIMIDAZOLE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4278 -0.1414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0085 0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1231 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 1.4343 -0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9980 0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1297 -0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 2.0021 0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5658 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 3.0062 0.5337 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5700 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0062 0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 8 2 0 0 0 0 > C9H10O2 > 150.177 > 10031-82-0 > 4-ETHOXYBENZALDEHYDE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.7019 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0.9620 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2516 0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 1.4097 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0.2541 -1.2243 0.0000 C 0 0 0 0 0 0 0 0 0 1.9298 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9691 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 2.3848 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7090 -0.9571 0.0000 C 0 0 0 0 0 0 0 0 0 2.6449 -0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9370 0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1970 1.2243 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6449 -0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 > C11H8O2 > 172.183 > 93-09-4 > 2-NAPHTHOIC ACID $$$$ -- StrEd -- 5 5 0 0 0 0 0 0 0 0 0 0.7839 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0.1433 -0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0.2420 0.8092 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7839 -0.4359 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7261 0.5539 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 > C3H4N2 > 68.078 > 288-13-1 > PYRAZOLE $$$$ -- StrEd -- 22 21 0 0 0 0 0 0 0 0 0 -3.9007 0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8852 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0246 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0246 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0246 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0246 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1577 1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1577 -2.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2878 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2878 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4272 1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4272 -2.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0.4272 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0.4272 -2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 1.2878 1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0.4272 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 2.1577 1.4921 0.0000 O 0 0 0 0 0 0 0 0 0 1.2878 2.9967 0.0000 O 0 0 0 0 0 0 0 0 0 1.2878 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 2.1577 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 3.0246 -0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 3.9007 -1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 > C20H32O2 > 304.473 > 506-32-1 > ARACHIDONIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4177 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.4586 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 1.2725 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4490 -0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 1.3447 1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3792 1.5301 0.0000 F 0 0 0 0 0 0 0 0 0 2.1634 -0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 1.2412 -1.5301 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.3014 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 2.1946 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2677 1.0631 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1946 -0.4032 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 7 10 2 0 0 0 0 > C8H6ClFO2 > 188.586 > 37777-76-7 > 2-CHLORO-6-FLUOROPHENYLACETIC ACID $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.5814 -0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3232 -0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0.3630 -0.3308 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8029 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2868 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 1.1016 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7633 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4988 0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0255 -1.0889 0.0000 C 0 0 0 0 0 0 0 0 0 2.0620 0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9826 -0.7966 0.0000 O 0 0 0 0 0 0 0 0 0 2.2771 -0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 2.7975 0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 3.2375 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 3.7577 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 3.9826 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 7 8 2 0 0 0 0 15 16 1 0 0 0 0 > C14H12O2 > 212.248 > 1700-37-4 > 3-BENZYLOXYBENZALDEHYDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.5766 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0.1529 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3672 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5396 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 1.1134 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0.5766 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2835 0.2456 0.0000 O 0 0 0 0 0 0 0 0 0 1.3229 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 1.8526 -1.1628 0.0000 O 0 0 0 0 0 0 0 0 0 2.2835 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C7H6O3 > 138.123 > 139-85-5 > 3,4-DIHYDROXYBENZALDEHYDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.7960 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0.0277 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0.6130 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7426 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8996 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3215 1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 2.3159 0.4408 0.0000 F 0 0 0 0 0 0 0 0 0 1.3259 -1.2814 0.0000 F 0 0 0 0 0 0 0 0 0 2.6217 -0.8647 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0826 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6679 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6217 -0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 6 10 2 0 0 0 0 > C8H5F3O > 174.122 > 454-89-7 > 3-(TRIFLUOROMETHYL)BENZALDEHYDE $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 -0.1794 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0.1336 -0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1810 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0.4779 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 1.1160 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6681 -1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4819 -0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7805 1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 1.4603 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 1.7805 -0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 > C9H8O > 132.162 > 83-33-0 > 1-INDANONE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.6693 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2986 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.9752 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 1.3435 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9752 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6044 0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0.2986 -1.9046 0.0000 C 0 0 0 0 0 0 0 0 0 1.9575 -1.3773 0.0000 C 0 0 0 0 0 0 0 0 0 2.3211 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6693 -1.6903 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9575 -0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9101 1.9046 0.0000 N 0 0 0 0 0 0 0 0 0 2.6342 -0.6381 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6342 -1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 3 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 > C12H9NO > 183.21 > 16000-39-8 > 2-METHOXY-1-NAPHTHONITRILE $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 -0.6997 0.4022 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5166 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6967 0.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0.0614 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0.4178 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4053 -1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1326 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0.9983 0.7153 0.0000 C 0 0 0 0 0 0 0 0 0 1.1813 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 2.1326 -0.5973 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 > C8H6ClN > 151.595 > 17422-32-1 > 5-CHLOROINDOLE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.9488 0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0313 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 1.6014 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 1.2931 -0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3684 1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6670 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 1.2546 1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 1.4713 -1.9023 0.0000 F 0 0 0 0 0 0 0 0 0 2.2972 -0.8259 0.0000 F 0 0 0 0 0 0 0 0 0 0.3251 -1.1751 0.0000 F 0 0 0 0 0 0 0 0 0 0.2673 1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6543 -0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9986 0.5370 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2972 -1.1631 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 11 1 0 0 0 0 > C9H7F3O2 > 204.149 > 3038-48-0 > 2-(TRIFLUOROMETHYL)PHENYLACETIC ACID $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 -3.0553 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1486 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8800 -0.5766 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1375 0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3239 0.1374 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4108 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0.4012 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 1.3144 -0.1312 0.0000 C 0 0 0 0 0 0 0 0 0 2.1390 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 3.0459 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 3.1312 -0.9937 0.0000 O 0 0 0 0 0 0 0 0 0 3.8800 0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 > C8H14O4 > 174.197 > 505-48-6 > SUBERIC ACID $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.0229 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0150 0.0061 0.0000 N 0 3 0 0 0 0 0 0 0 0.5696 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0.5696 0.8055 0.0000 S 0 0 0 0 0 0 0 0 0 -1.5232 -0.8634 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5232 0.8634 0.0000 O 0 5 0 0 0 0 0 0 0 1.5232 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 1.5232 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 7 8 2 0 0 0 0 > C4H3NO2S > 129.139 > 609-40-5 > 2-NITROTHIOPHENE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -1.2204 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6450 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6450 0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0266 -0.5849 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0387 0.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0.3057 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9604 -1.7619 0.0000 O 0 0 0 0 0 0 0 0 0 0.3057 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9676 1.7619 0.0000 O 0 0 0 0 0 0 0 0 0 1.1722 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 1.1722 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 2.0387 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 2.0387 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 6 8 2 0 0 0 0 12 13 1 0 0 0 0 > C9H6O4 > 178.144 > 485-47-2 > NINHYDRIN $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7453 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7541 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2420 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2420 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2574 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2574 0.8656 0.0000 O 0 0 0 0 0 0 0 0 0 0.7453 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0.7453 0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 1.2460 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 2.2574 0.0084 0.0000 F 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 > C8H9FO > 140.157 > 403-41-8 > 1-(4-FLUOROPHENYL)ETHANOL $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 -0.6985 0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5179 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6958 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0.0554 1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0.4191 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4019 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1317 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0.9996 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 1.1875 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 2.1317 -0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 > C9H10O > 134.178 > 1470-94-6 > 5-INDANOL $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.2733 0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0.8319 -0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7163 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0.7140 1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0.3961 -1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 1.8335 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1569 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2749 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 1.7156 1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5983 -1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 2.2766 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2766 1.1052 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 > C11H11N > 157.215 > 118-31-0 > 1-NAPHTHALENEMETHYLAMINE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.2708 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0.4730 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6700 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 1.0199 1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 1.4216 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2683 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4216 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 1.9762 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 2.1784 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2194 -0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3728 0.4562 0.0000 O 0 0 0 0 0 0 0 0 0 3.1296 -0.4562 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.1296 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 > C11H9BrO > 237.096 > 5111-65-9 > 2-BROMO-6-METHOXYNAPHTHALENE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 1.5009 -0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 1.7006 0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0.5501 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 2.2567 -1.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0.9473 0.8184 0.0000 C 0 0 0 0 0 0 0 0 0 2.6467 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1889 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 2.0617 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 1.1422 1.8005 0.0000 O 0 0 0 0 0 0 0 0 0 2.8488 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1398 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0.3863 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8883 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6934 0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8488 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 7 9 1 0 0 0 0 > C11H14O5 > 226.229 > 951-82-6 > 3,4,5-TRIMETHOXYPHENYLACETIC ACID $$$$ -- StrEd -- 5 5 0 0 0 0 0 0 0 0 0 0.2394 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0.7832 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7255 0.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0.1432 -0.8085 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7832 -0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 > C3H4N2 > 68.078 > 288-32-4 > IMIDAZOLE $$$$ -- StrEd -- 16 15 0 0 0 0 0 0 0 0 0 -4.8083 0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9033 -0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6585 -0.5188 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8541 1.0170 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0625 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1574 -0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3072 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4114 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0.4113 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 1.3164 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 2.1618 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 3.0531 -0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 3.9033 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 4.8083 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 4.8586 -1.0170 0.0000 O 0 0 0 0 0 0 0 0 0 5.6585 0.5143 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 > C12H20O4 > 228.288 > 6402-36-4 > TRAUMATIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.5067 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4538 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0.8726 -0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 1.2915 0.7270 0.0000 S 0 0 0 0 0 0 0 0 0 -1.1640 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7138 1.3216 0.0000 O 0 0 0 0 0 0 0 0 0 1.8764 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 2.1293 0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8968 -1.3216 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1293 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 8 2 0 0 0 0 > C6H4O3S > 156.162 > 4075-59-6 > 2-THIOPHENEGLYOXYLIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0662 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0.7042 -0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0.0662 0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0051 -0.6006 0.0000 C 0 0 0 0 0 0 0 0 0 1.6455 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0076 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7947 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 1.7947 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 2.4255 -1.1158 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6454 1.0051 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7240 -0.3382 0.0000 O 0 0 0 0 0 0 0 0 0 2.7240 0.8558 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 6 8 1 0 0 0 0 > C8H8O4 > 168.149 > 102-32-9 > 3,4-DIHYDROXYPHENYLACETIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4704 -0.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0.4334 -0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5964 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2755 -0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 1.2434 -0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0.1914 1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2015 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 1.1174 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 2.1694 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3274 0.5186 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0114 -1.0742 0.0000 O 0 0 0 0 0 0 0 0 0 2.7892 0.3359 0.0000 F 0 0 0 0 0 0 0 0 0 1.6927 -1.3260 0.0000 F 0 0 0 0 0 0 0 0 0 3.0114 -0.9877 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 9 5 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 6 8 1 0 0 0 0 > C9H7F3O2 > 204.149 > 351-35-9 > 3-(TRIFLUOROMETHYL)PHENYLACETIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.1216 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0.5766 -1.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0.1289 0.6030 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0918 -0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 1.5468 -0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 1.0967 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7996 0.0831 0.0000 C 0 0 0 0 0 0 0 0 0 1.8092 0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5419 1.0605 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7770 -0.1529 0.0000 O 0 0 0 0 0 0 0 0 0 2.7770 0.4225 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 > C8H7BrO2 > 215.046 > 1878-68-8 > 4-BROMOPHENYLACETIC ACID $$$$ -- StrEd -- 13 15 0 0 0 0 0 0 0 0 0 0.3936 -0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0.4875 -1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4875 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 1.1879 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5477 -1.6369 0.0000 C 0 0 0 0 0 0 0 0 0 1.3757 -1.6513 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1952 -0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5789 1.0857 0.0000 C 0 0 0 0 0 0 0 0 0 1.0965 1.2518 0.0000 C 0 0 0 0 0 0 0 0 0 2.0762 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 2.1701 -1.0857 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1701 -0.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0.2082 1.6513 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 5 7 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 > C12H10O > 170.211 > 6306-07-6 > 1-ACENAPHTHENOL $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.4322 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3914 0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0.1721 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 1.3736 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1835 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8151 -0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 2.1539 -0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1539 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 > C6H10O2 > 114.144 > 695-06-7 > GAMMA-CAPROLACTONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7125 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5705 0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0.0650 -0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6442 -0.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0.3491 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3601 1.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0.9990 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7886 -1.4877 0.0000 C 0 0 0 0 0 0 0 0 0 1.1362 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 1.7886 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 > C8H10O2 > 138.166 > 93-51-6 > 2-METHOXY-4-METHYLPHENOL $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.8607 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0057 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8607 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7329 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0.8636 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7329 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6078 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 1.7329 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0.8636 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6078 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 2.6050 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 1.7329 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4799 0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 2.6050 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 3.4799 0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 > C13H12O2 > 200.237 > 620-92-8 > 4,4'-DIHYDROXYDIPHENYLMETHANE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.4479 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0.5418 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9751 0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9294 -0.9175 0.0000 O 0 0 0 0 0 0 0 0 0 1.0234 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 1.0619 -0.8644 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4936 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9768 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4094 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0.4960 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 2.0275 0.8933 0.0000 O 0 0 0 0 0 0 0 0 0 2.0708 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4585 -0.0843 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5042 1.6398 0.0000 O 0 0 0 0 0 0 0 0 0 2.5042 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 7 10 2 0 0 0 0 > C10H12O5 > 212.202 > 573-11-5 > 2,3,4-TRIMETHOXYBENZOIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.5271 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9940 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0.4621 0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0662 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4621 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 -0.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0.9940 -0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0698 0.8388 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5969 1.7702 0.0000 O 0 0 0 0 0 0 0 0 0 0.5271 -1.6546 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4670 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 -0.7232 0.0000 O 0 0 0 0 0 0 0 0 0 2.4670 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 7 10 1 0 0 0 0 > C9H10O4 > 182.176 > 2785-98-0 > 2,5-DIMETHOXYBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3961 0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2805 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0.3961 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3208 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0.6298 -1.2883 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0872 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 1.3209 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1276 -0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4389 1.4906 0.0000 O 0 0 0 0 0 0 0 0 0 1.4317 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 2.1276 0.8982 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C9H10O2 > 150.177 > 610-72-0 > 2,5-DIMETHYLBENZOIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.3503 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0.3455 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0879 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3206 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 1.3182 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0.8679 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5831 -1.2231 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0309 0.4503 0.0000 O 0 0 0 0 0 0 0 0 0 1.5782 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 2.0309 -1.1581 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 > C7H5BrO2 > 201.02 > 585-76-2 > 3-BROMOBENZOIC ACID $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.0000 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8640 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8640 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7330 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8640 2.0037 0.0000 O 0 0 0 0 0 0 0 0 0 1.7330 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7330 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8640 -2.0037 0.0000 O 0 0 0 0 0 0 0 0 0 1.7330 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 10 2 0 0 0 0 9 12 1 0 0 0 0 > C10H8O2 > 160.172 > 571-60-8 > 1,4-DIHYDROXYNAPHTHALENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.4128 -0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0.4128 -0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3599 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3132 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 1.3132 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0.5236 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1533 -0.3033 0.0000 O 0 0 0 0 0 0 0 0 0 1.3662 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 2.1533 -1.0448 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 > C7H5FO > 124.115 > 456-48-4 > 3-FLUOROBENZALDEHYDE $$$$ -- StrEd -- 18 21 0 0 0 0 0 0 0 0 0 0.3429 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 1.3193 0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0.0572 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3377 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 2.0103 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 1.5998 1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9038 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0.7479 -1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3142 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 1.7219 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 2.9841 -0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 2.5737 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5920 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0103 1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 3.2724 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5737 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9841 1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2724 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 12 15 1 0 0 0 0 17 18 1 0 0 0 0 > C18H12 > 228.293 > 56-55-3 > 1,2-BENZANTHRACENE $$$$ -- StrEd -- 22 26 0 0 0 0 0 0 0 0 0 0.4290 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0.4290 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 1.2919 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4290 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 1.2919 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4290 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 2.1643 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 1.2919 1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2919 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 2.1643 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 1.2919 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2919 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 3.0367 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 2.1643 2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1643 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 3.0367 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 2.1643 -2.4969 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1643 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 3.0367 1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0367 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 3.0367 -1.9956 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0367 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 18 22 2 0 0 0 0 7 10 1 0 0 0 0 9 12 2 0 0 0 0 14 19 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 > C22H14 > 278.353 > 215-58-7 > 1,2:3,4-DIBENZANTHRACENE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.6548 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3106 0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0.9751 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 1.3266 0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9751 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6307 1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0.3106 -1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 1.9669 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 2.3112 0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6548 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9669 -0.1758 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6130 1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 2.6290 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6290 -0.9245 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 2 0 0 0 0 11 14 1 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 > C12H10O2 > 186.21 > 5392-12-1 > 2-METHOXY-1-NAPHTHALDEHYDE $$$$ -- StrEd -- 7 6 0 0 0 0 0 0 0 0 0 -0.4151 -0.6701 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3079 -0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0.4127 -0.1142 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1477 -0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3656 0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 1.3054 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 2.1477 -0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 > C4H8O3 > 104.106 > 627-03-2 > ETHOXYACETIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.6381 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0241 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 1.6228 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0.3202 1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0.2817 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9968 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 1.9334 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0.9895 1.7938 0.0000 O 0 0 0 0 0 0 0 0 0 1.2616 -1.7938 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4519 -1.3315 0.0000 F 0 0 0 0 0 0 0 0 0 -0.7103 0.5104 0.0000 F 0 0 0 0 0 0 0 0 0 -1.9334 -0.0577 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 > C8H5F3O > 174.122 > 447-61-0 > 2-(TRIFLUOROMETHYL)BENZALDEHYDE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0 0 0.9721 -0.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0.1031 0.0641 0.0000 C 0 0 1 0 0 0 0 0 0 1.8660 0.0446 0.0000 C 0 0 1 0 0 0 0 0 0 0.9581 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7686 -0.4373 0.0000 C 0 0 2 0 0 0 0 0 0 0.1114 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 1.8939 1.0639 0.0000 C 0 0 2 0 0 0 0 0 0 2.8408 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0.0919 -1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7883 -1.4454 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6571 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7603 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0.9998 1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 2.8548 1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 1.9997 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 3.4452 0.5487 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6821 -1.9551 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5511 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 3.1918 2.3451 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5511 -1.4510 0.0000 C 0 0 1 0 0 0 0 0 0 -3.4452 -1.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0.9581 0.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0.0975 -0.8076 0.0000 H 0 0 0 0 0 0 0 0 0 1.9078 -0.7882 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8077 -2.3451 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 1 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 1 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 6 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 1 22 1 1 0 0 0 2 23 1 6 0 0 0 3 24 1 6 0 0 0 10 25 1 6 0 0 0 > C19H30O2 > 290.446 > 53-41-8 > ANDROSTERONE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.5115 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0.0926 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5007 0.1156 0.0000 S 0 3 0 0 0 0 0 0 0 -0.1335 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 1.0843 -0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2756 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2793 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8931 1.0422 0.0000 O 0 5 0 0 0 0 0 0 0 -2.4611 -0.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0.8484 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 1.4694 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 1.7053 -1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0.3285 -2.2480 0.0000 C 0 0 0 0 0 0 0 0 0 1.2287 2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 2.4611 0.6619 0.0000 N 0 0 0 0 0 0 0 0 0 1.3274 -2.1109 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 10 11 1 0 0 0 0 13 16 1 0 0 0 0 > C10H9NO4S > 239.252 > 116-63-2 > 1-AMINO-2-NAPHTHOL-4-SULFONIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.2059 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3670 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1962 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 1.2022 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3635 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1950 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 1.7871 0.7124 0.0000 O 0 0 0 0 0 0 0 0 0 1.6187 -1.0061 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7823 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 2.7836 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7836 0.2912 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C8H8O3 > 152.15 > 99-76-3 > METHYL 4-HYDROXYBENZOATE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.1811 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0.7791 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4903 0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8602 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 1.4632 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 1.0857 -1.1681 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4683 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8458 -0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 2.4412 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1448 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1279 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1279 0.6487 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 8 10 2 0 0 0 0 > C9H10O3 > 166.177 > 120-47-8 > ETHYL 4-HYDROXYBENZOATE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.7270 -0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2648 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 1.3191 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 1.3191 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7655 0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7655 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 2.2746 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 2.2746 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7740 0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7740 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2746 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 9 11 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 > C9H8N2 > 144.176 > 1126-00-7 > 1-PHENYLPYRAZOLE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 -1.0336 0.3740 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0385 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4012 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4848 1.2183 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4976 -0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5843 1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0.5200 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6612 -1.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0.4655 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4992 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5923 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 1.3644 -0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 1.2456 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0449 0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 2.2568 -0.1268 0.0000 C 0 0 0 0 0 0 0 0 0 1.3065 -1.5842 0.0000 O 0 0 0 0 0 0 0 0 0 3.0979 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 2.3114 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 3.9936 -0.2231 0.0000 C 0 0 0 0 0 0 0 0 0 3.2070 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 4.0449 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 7 9 1 0 0 0 0 11 14 2 0 0 0 0 20 21 1 0 0 0 0 > C17H14N2O2 > 278.31 > 4551-69-3 > 4-BENZOYL-3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 1.7769 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 2.0324 0.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0.8022 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 2.4882 -0.9616 0.0000 O 0 0 0 0 0 0 0 0 0 1.3159 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 3.0019 0.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0.0936 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 2.2352 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0.3465 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 3.2548 1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8601 -0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5714 0.6165 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5408 0.3556 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8017 -0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2548 1.0669 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 9 1 0 0 0 0 > C11H14O4 > 210.23 > 2107-70-2 > 3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.2283 -0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0.9521 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0.4773 0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7160 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 1.9170 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 1.4423 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4424 0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 2.1633 0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 2.6382 -1.1818 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4047 0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 3.1335 0.7558 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6510 -0.8764 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1335 0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 6 8 1 0 0 0 0 > C9H10O4 > 182.176 > 1078-61-1 > 3-(3,4-DIHYDROXYPHENYL)PROPIONIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3996 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2816 -0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0.3923 0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3168 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0.6259 -1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0881 -1.4901 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3191 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1256 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4323 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 1.4347 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 2.1256 0.8979 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H4BrClO2 > 235.464 > 21739-92-4 > 5-BROMO-2-CHLOROBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7188 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2685 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1721 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7253 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0.7188 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8175 -1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0.8175 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2791 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1828 1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 1.2750 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 2.2791 0.2179 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H6O4 > 154.122 > 89-86-1 > 2,4-DIHYDROXYBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.9966 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5801 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4117 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9981 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0.4092 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0.5777 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5830 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4145 1.0086 0.0000 O 0 0 0 0 0 0 0 0 0 0.9870 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 1.9885 -0.2865 0.0000 O 0 0 0 0 0 0 0 0 0 2.5830 0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 1 0 0 0 0 > C8H8O3 > 152.15 > 100-09-4 > P-ANISIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.7825 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 1.5841 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.9173 -1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1300 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 2.5134 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 1.4469 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 1.8442 -1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9244 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 2.6482 -0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8513 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6482 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 7 9 1 0 0 0 0 > C8H10O3 > 154.166 > 4792-78-3 > 2-(2-HYDROXYETHOXY)PHENOL $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -0.5771 -0.0230 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5786 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0.0618 -0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0618 0.8288 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0044 -1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1513 0.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0.9857 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1453 -1.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0.8964 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4562 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0089 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1586 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 1.8491 -0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 1.6591 1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5902 -0.2763 0.0000 C 0 0 0 0 0 0 0 0 0 2.7268 -0.4059 0.0000 C 0 0 0 0 0 0 0 0 0 2.7470 0.5755 0.0000 C 0 0 0 0 0 0 0 0 0 3.5902 -0.9295 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 7 9 2 0 0 0 0 12 15 2 0 0 0 0 > C13H15N3O2 > 245.281 > 83-15-8 > 4-ACETAMIDOANTIPYRINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.7284 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9566 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4597 -0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0.2253 -0.5675 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9220 0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4252 -0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0.9566 0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6592 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 1.9191 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6217 0.5675 0.0000 O 0 0 0 0 0 0 0 0 0 2.6504 0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 3.6217 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 8 2 0 0 0 0 > C10H14O2 > 166.22 > 122-94-1 > 4-N-BUTOXYPHENOL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.7583 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.1757 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9389 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5168 -1.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0.9365 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0.3588 -1.9694 0.0000 F 0 0 0 0 0 0 0 0 0 -0.1782 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8875 0.6597 0.0000 F 0 0 0 0 0 0 0 0 0 0.7536 0.6404 0.0000 C 0 0 0 0 0 0 0 0 0 1.8875 -0.6644 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3612 1.9694 0.0000 F 0 0 0 0 0 0 0 0 0 1.5168 1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 1 0 0 0 0 > C6H2F4O2 > 182.074 > 771-63-1 > TETRAFLUOROHYDROQUINONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0261 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8172 0.6579 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3557 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0.9326 0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6440 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3583 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 1.6632 -0.3558 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5888 0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 2.6301 -0.0701 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3608 -0.2129 0.0000 O 0 0 0 0 0 0 0 0 0 2.8636 0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 3.3608 -0.7622 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 5 6 2 0 0 0 0 > C8H8O4 > 168.149 > 10551-58-3 > 5-ACETOXYMETHYL-2-FURALDEHYDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.8100 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4970 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7679 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0.8076 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0.4971 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9751 1.1157 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5166 -0.5235 0.0000 O 0 0 0 0 0 0 0 0 0 1.7680 0.1481 0.0000 N 0 3 0 0 0 0 0 0 0 2.5166 -0.5235 0.0000 O 0 0 0 0 0 0 0 0 0 1.9751 1.1157 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 5 6 2 0 0 0 0 > C5H3NO5 > 157.083 > 645-12-5 > 5-NITRO-2-FUROIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.9957 0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0.4443 -0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0.5429 1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 1.9998 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5430 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4467 1.2293 0.0000 C 0 0 0 0 0 0 0 0 0 2.4573 -0.6682 0.0000 O 0 0 0 0 0 0 0 0 0 2.5537 1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9933 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0968 -1.3401 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9998 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5537 -0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4574 1.3401 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 9 1 0 0 0 0 > C8H5BrO4 > 245.029 > 586-35-6 > 2-BROMOTEREPHTHALIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3480 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0.3480 -0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3211 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0951 1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 1.3211 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0.0879 -1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5764 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0315 0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0.8706 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 1.5811 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 2.0315 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 > C8H8O3 > 152.15 > 83-40-9 > 3-METHYLSALICYLIC ACID $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 1.6709 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0.7618 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 2.4856 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 1.7711 1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0446 0.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0.6562 -1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 2.3827 -1.2817 0.0000 C 0 0 0 0 0 0 0 0 0 3.3975 0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 2.6885 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9565 0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 1.4708 -1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 3.5031 1.1121 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7711 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0537 -0.9370 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6885 0.2196 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5031 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 > C14H14O2 > 214.264 > 3121-70-8 > 1-NAPHTHYL BUTYRATE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 1.0002 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 2.0017 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0.4971 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0.4971 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 2.5048 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 2.5048 0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4971 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4971 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9979 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0041 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5048 -0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5048 0.8655 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 9 1 0 0 0 0 > C9H8O3 > 164.161 > 586-89-0 > 4-ACETYLBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 1.5081 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0.5043 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1.7632 0.9809 0.0000 F 0 0 0 0 0 0 0 0 0 1.4238 -0.9809 0.0000 F 0 0 0 0 0 0 0 0 0 2.4998 -0.1432 0.0000 F 0 0 0 0 0 0 0 0 0 0.0084 -0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9857 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9978 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4936 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4998 -0.0084 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H5F3O > 162.111 > 402-45-9 > 4-HYDROXYBENZOTRIFLUORIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.2250 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0.2203 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0.3117 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2240 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2240 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3117 -1.3359 0.0000 I 0 0 0 0 0 0 0 0 0 1.3155 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7728 -0.3924 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6886 1.3359 0.0000 O 0 0 0 0 0 0 0 0 0 1.7728 0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C7H5IO2 > 248.02 > 88-67-5 > 2-IODOBENZOIC ACID $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0 0 -0.3735 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3735 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3259 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0.5392 0.6889 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3259 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0.5392 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2215 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4347 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2215 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 1.4347 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1169 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 2.3080 0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1169 -0.8893 0.0000 C 0 0 0 0 0 0 0 0 0 3.1169 0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 2.3080 1.4088 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 3 5 2 0 0 0 0 8 10 2 0 0 0 0 11 13 1 0 0 0 0 > C14H10O > 194.233 > 779-26-0 > 2-ACETYLBIPHENYLENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.9976 0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5789 -0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4104 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9989 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0.4103 -1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.5788 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5813 -0.7124 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4105 1.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0.9904 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 1.9916 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 2.5813 0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 1 0 0 0 0 > C9H10O2 > 150.177 > 619-64-7 > 4-ETHYLBENZOIC ACID $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 1.1295 0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 1.8893 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 1.3221 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0.1808 -0.1560 0.0000 O 0 0 0 0 0 0 0 0 0 2.8415 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 1.7002 -1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 2.2742 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5591 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 3.0272 0.8128 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5112 0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 3.9795 1.1380 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.2677 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2198 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4055 -0.4712 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9795 1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 9 1 0 0 0 0 > C11H13ClO3 > 228.675 > 94-81-5 > MCPB $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.3572 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 1.0791 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0.5907 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5954 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 2.0438 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0.8384 -1.4531 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5578 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3172 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 2.2843 0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2843 0.3344 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 7 9 1 0 0 0 0 > C8H9ClO > 156.612 > 19819-95-5 > 2-CHLOROPHENETHYLALCOHOL $$$$ -- StrEd -- 31 30 0 0 0 0 0 0 0 0 0 -0.0107 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0.8616 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8721 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 1.7439 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7761 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 2.6480 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6589 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 3.5203 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5307 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 4.4135 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4243 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 5.3071 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3389 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 6.2107 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2107 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 7.0935 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0935 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 7.9867 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -7.9976 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 8.8589 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -8.8912 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 9.7739 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -9.7844 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 10.6458 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -10.6566 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 11.5390 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -11.5390 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 12.4322 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -12.4535 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 13.3363 0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -13.3363 0.2288 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 > C30H62O > 438.82 > 593-50-0 > 1-TRIACONTANOL $$$$ -- StrEd -- 23 22 0 0 1 0 0 0 0 0 0 0.7344 0.9372 0.0000 C 0 0 2 0 0 0 0 0 0 0.5262 -0.0300 0.0000 O 0 0 0 0 0 0 0 0 0 1.6935 1.2496 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0055 1.6141 0.0000 S 0 0 0 0 0 0 0 0 0 1.2743 -0.6961 0.0000 C 0 0 1 0 0 0 0 0 0 2.4362 0.5782 0.0000 C 0 0 2 0 0 0 0 0 0 1.9018 2.2334 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9482 1.3017 0.0000 C 0 0 0 0 0 0 0 0 0 2.2251 -0.3863 0.0000 C 0 0 2 0 0 0 0 0 0 1.0659 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 3.3925 0.8852 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1564 0.3206 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6908 1.9731 0.0000 C 0 0 0 0 0 0 0 0 0 2.9733 -1.0550 0.0000 O 0 0 0 0 0 0 0 0 0 1.8031 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1046 0.0192 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6444 1.6606 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3128 -0.9536 0.0000 S 0 0 0 0 0 0 0 0 0 -3.3925 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3512 -1.9538 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3131 -1.0029 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3181 -1.0742 0.0000 O 0 5 0 0 0 0 0 0 0 -0.5289 -1.1290 0.0000 K 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 18 16 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 6 9 1 0 0 0 0 > C10H16KNO9S2 > 397.47 > 3952-98-5 > SINIGRIN $$$$ -- StrEd -- 21 21 0 0 1 0 0 0 0 0 0 -0.1042 0.6454 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1042 -0.3636 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9920 1.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0.7272 1.1442 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9920 -0.8710 0.0000 C 0 0 2 0 0 0 0 0 0 0.7525 -0.8710 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8544 0.6454 0.0000 C 0 0 1 0 0 0 0 0 0 1.6235 0.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0.7272 2.1449 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8544 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9920 -1.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0.7525 -1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3421 1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8579 0.6454 0.0000 O 0 0 0 0 0 0 0 0 0 2.4830 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 1.6235 -0.3383 0.0000 O 0 0 0 0 0 0 0 0 0 1.6094 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1211 -2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8544 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3511 1.4909 0.0000 O 0 0 0 0 0 0 0 0 0 3.3511 0.6567 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 1 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 7 10 1 0 0 0 0 > C11H19NO9 > 309.273 > 131-48-6 > N-ACETYLNEURAMINIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.3873 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0.3848 -0.6217 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2343 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3272 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 1.3199 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0.6833 1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1118 0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4753 -1.3519 0.0000 O 0 0 0 0 0 0 0 0 0 1.4727 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 2.1019 -0.8881 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0442 -0.1036 0.0000 N 0 0 0 0 0 0 0 0 0 3.0442 -0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 6 9 1 0 0 0 0 > C8H10N2O2 > 166.18 > 5785-06-8 > 3-METHOXYBENZHYDRAZIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4969 -0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0544 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0.0621 -0.8968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4986 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0.9370 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 1.0509 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0578 0.6899 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9413 -1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 1.4987 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0621 0.6225 0.0000 N 0 0 0 0 0 0 0 0 0 2.5030 0.1306 0.0000 N 0 3 0 0 0 0 0 0 0 2.9457 1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 3.0621 -0.6899 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 9 2 0 0 0 0 > C7H7N3O3 > 181.151 > 636-97-5 > 4-NITROBENZHYDRAZIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.5669 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.3743 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7619 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3156 0.6572 0.0000 N 0 3 0 0 0 0 0 0 0 1.1230 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0229 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7200 -1.2903 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1206 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2737 0.3394 0.0000 O 0 5 0 0 0 0 0 0 0 0.9255 -1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 2.0787 -0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 2.2737 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 2 0 0 0 0 > C7H8N2O3 > 168.152 > 96-96-8 > 4-METHOXY-2-NITROANILINE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.9734 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 1.2718 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -1.1767 0.0000 N 0 0 0 0 0 0 0 0 0 1.6569 -1.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0.5860 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6726 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3718 0.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0.8892 1.6918 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6569 -0.6569 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 > C4H7N5 > 125.133 > 1004-38-2 > 2,4,6-TRIAMINOPYRIMIDINE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.9762 -0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 1.2746 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0037 -1.1723 0.0000 N 0 0 0 0 0 0 0 0 0 1.6550 -1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0.5909 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6753 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3768 0.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0.8967 1.6923 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6550 -0.6572 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 > C6H9N3 > 123.158 > 5407-87-4 > 2-AMINO-4,6-DIMETHYLPYRIMIDINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.1985 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.2034 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0.3670 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1998 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 1.2023 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 1.3707 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7823 0.7124 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6115 -1.0061 0.0000 O 0 0 0 0 0 0 0 0 0 1.7871 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7836 0.6162 0.0000 N 0 0 0 0 0 0 0 0 0 2.7836 0.2912 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 2 0 0 0 0 > C7H9N3O > 151.168 > 5351-17-7 > 4-AMINOBENZHYDRAZIDE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0 0 -0.4611 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0.4610 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2387 0.4586 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6296 -1.1568 0.0000 O 0 0 0 0 0 0 0 0 0 1.2387 -0.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0.6296 1.1568 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1824 0.1047 0.0000 N 0 0 0 0 0 0 0 0 0 2.1824 -0.1072 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 > C2H6N4O2 > 118.095 > 996-98-5 > OXALYL DIHYDRAZIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3984 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2805 0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0.3984 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3204 -0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 0.6319 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0869 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 1.3228 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4311 -1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1293 0.0915 0.0000 O 0 5 0 0 0 0 0 0 0 1.4335 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 2.1293 -0.9003 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C6H5FN2O2 > 156.116 > 364-78-3 > 4-FLUORO-2-NITROANILINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 1.4844 -0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0.4852 -0.1782 0.0000 C 0 0 0 0 0 0 0 0 0 1.5349 -1.0329 0.0000 F 0 0 0 0 0 0 0 0 0 2.4861 -0.0674 0.0000 F 0 0 0 0 0 0 0 0 0 1.6000 0.9559 0.0000 F 0 0 0 0 0 0 0 0 0 -0.1191 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0.1120 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1160 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8680 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4844 -0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7373 1.2472 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4861 -0.6019 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 9 10 1 0 0 0 0 > C7H5ClF3N > 195.571 > 121-50-6 > 3-AMINO-4-CHLOROBENZOTRIFLUORIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.8603 0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0782 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7039 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7917 -0.2262 0.0000 N 0 3 0 0 0 0 0 0 0 0.8531 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2226 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0.2154 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5738 0.3827 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9409 -1.2250 0.0000 O 0 5 0 0 0 0 0 0 0 1.0023 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 1.6353 -0.7484 0.0000 O 0 0 0 0 0 0 0 0 0 2.5738 -0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 7 10 1 0 0 0 0 > C8H9NO3 > 167.164 > 4837-88-1 > 2-METHYL-3-NITROANISOLE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3481 0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0.3481 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3213 -0.0313 0.0000 N 0 3 0 0 0 0 0 0 0 -0.0952 1.1924 0.0000 C 0 0 0 0 0 0 0 0 0 1.3213 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0.0879 -1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0319 0.6696 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5742 -0.9973 0.0000 O 0 5 0 0 0 0 0 0 0 0.8708 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 1.5814 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 2.0319 -0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 > C8H9NO2 > 151.165 > 83-41-0 > 3-NITRO-O-XYLENE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -1.8219 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8355 0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9469 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7728 -0.8413 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9685 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7918 0.7680 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0798 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3797 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0935 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0.7815 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 1.6431 -0.4809 0.0000 N 0 0 0 0 0 0 0 0 0 2.5154 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 1.6296 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 3.3797 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 2.4965 1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 3.3742 0.5187 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 15 16 1 0 0 0 0 > C12H16N2O2 > 220.271 > 32231-06-4 > 1-PIPERONYLPIPERAZINE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.3864 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0.5430 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5357 0.8524 0.0000 O 0 0 0 0 0 0 0 0 0 1.1666 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2299 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 1.4820 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3231 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 2.1081 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1666 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 2.2621 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2621 0.5779 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C9H8O2 > 148.161 > 119-84-6 > DIHYDROCOUMARIN $$$$ -- StrEd -- 18 16 0 0 0 0 0 0 0 0 0 -0.8190 0.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0.0928 0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9292 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6259 1.1162 0.0000 S 0 0 0 0 0 0 0 0 0 0.8942 0.3227 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1224 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8546 -0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2548 2.0549 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5242 1.5653 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1530 0.2581 0.0000 O 0 5 0 0 0 0 0 0 0 0.7786 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 1.8141 0.7261 0.0000 S 0 0 0 0 0 0 0 0 0 -0.2408 -2.0549 0.0000 O 0 0 0 0 0 0 0 0 0 1.6635 1.7160 0.0000 O 0 0 0 0 0 0 0 0 0 2.1315 -0.2125 0.0000 O 0 0 0 0 0 0 0 0 0 2.7904 0.9629 0.0000 O 0 5 0 0 0 0 0 0 0 -3.0890 0.1103 0.0000 Na 0 3 0 0 0 0 0 0 0 3.0890 0.1103 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 6 11 2 0 0 0 0 > C6H4Na2O8S2 > 314.204 > 149-45-1 > TIRON $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 0.4973 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0.0679 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0678 1.2267 0.0000 C 0 0 0 0 0 0 0 0 0 1.4918 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9191 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0.6404 -1.3122 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0673 1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0.3466 2.1359 0.0000 C 0 0 0 0 0 0 0 0 0 2.0644 -0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 1.9213 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4917 0.2322 0.0000 C 0 0 0 0 0 0 0 0 0 1.6400 -1.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0.2161 -2.2238 0.0000 O 0 0 0 0 0 0 0 0 0 1.3487 2.2238 0.0000 C 0 0 0 0 0 0 0 0 0 3.0639 -0.2323 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4913 0.1469 0.0000 N 0 3 0 0 0 0 0 0 0 -3.0639 0.9731 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9206 -0.7472 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 > C12H5NO5 > 243.175 > 3027-38-1 > 3-NITRO-1,8-NAPHTHALIC ANHYDRIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.2443 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2419 0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2419 -0.8652 0.0000 C 0 0 0 0 0 0 0 0 0 1.2479 -0.0036 0.0000 N 0 3 0 0 0 0 0 0 0 -1.2479 0.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0.2443 1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2479 -0.8652 0.0000 N 0 0 0 0 0 0 0 0 0 0.2443 -1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 1.7533 0.8652 0.0000 O 0 0 0 0 0 0 0 0 0 1.7533 -0.8652 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7533 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 7 11 1 0 0 0 0 > C4H3N3O4 > 157.086 > 2164-83-2 > 4,6-DIHYDROXY-5-NITROPYRIMIDINE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.0036 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8676 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.8701 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8676 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7365 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 0.8701 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 1.7365 0.9988 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0036 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 > C5H7N3 > 109.131 > 141-86-6 > 2,6-DIAMINOPYRIDINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3961 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2781 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0.3937 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3205 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0.6344 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0846 1.4927 0.0000 N 0 0 0 0 0 0 0 0 0 1.3181 -0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1271 0.0915 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4312 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 1.4361 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 2.1271 -0.8956 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H6ClNO2 > 171.583 > 635-21-2 > 2-AMINO-5-CHLOROBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3996 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2816 -0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0.3923 0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3168 0.4910 0.0000 N 0 3 0 0 0 0 0 0 0 0.6259 -1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0881 -1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 1.3191 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4323 1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1256 -0.0987 0.0000 O 0 5 0 0 0 0 0 0 0 1.4347 -0.6909 0.0000 C 0 0 0 0 0 0 0 0 0 2.1256 0.8979 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C6H4ClNO3 > 173.555 > 89-64-5 > 4-CHLORO-2-NITROPHENOL $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.8245 -0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1408 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5331 0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8042 -0.8076 0.0000 N 0 3 0 0 0 0 0 0 0 0.8245 -1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4344 -2.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0.4345 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4855 -0.0711 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0954 -1.7681 0.0000 O 0 5 0 0 0 0 0 0 0 1.1158 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 1.5058 -1.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0.7258 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 2.4855 -1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0.0446 2.2808 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 7 10 1 0 0 0 0 > C8H7NO5 > 197.147 > 6635-20-7 > 5-NITROVANILLIN $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -1.7953 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1550 0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4373 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7852 0.1537 0.0000 N 0 3 0 0 0 0 0 0 0 -0.1650 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4419 -1.0934 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1432 1.0934 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4228 -0.6125 0.0000 O 0 5 0 0 0 0 0 0 0 0.1733 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 1.1661 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 1.8036 0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 2.7935 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 3.1515 -0.7859 0.0000 O 0 0 0 0 0 0 0 0 0 3.4228 0.9172 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 9 2 0 0 0 0 > C9H7NO4 > 193.159 > 619-89-6 > 4-NITROCINNAMIC ACID $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.0650 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8955 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0.8258 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1300 -1.3337 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8258 1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7959 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0.8955 1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 1.6659 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0256 -1.7767 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6659 1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6289 0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 1.7959 1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 2.5639 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5639 1.3312 0.0000 C 0 0 0 0 0 0 0 0 0 2.6289 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 > C13H12N2 > 196.252 > 5350-57-2 > BENZOPHENONE HYDRAZONE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.6849 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9762 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0.2853 0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3687 1.2086 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2877 -1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9537 -0.7054 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9714 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0.6777 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 1.9537 0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C7H8ClN > 141.6 > 95-81-8 > 2-CHLORO-5-METHYLANILINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.3022 0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0.0662 -0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0.3022 1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2964 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 1.0653 -0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5357 -1.4456 0.0000 N 0 0 0 0 0 0 0 0 0 1.2989 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9104 -0.3767 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6744 1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 1.6744 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1.4409 -1.7201 0.0000 I 0 0 0 0 0 0 0 0 0 1.9104 1.7201 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 10 2 0 0 0 0 > C7H5I2NO2 > 388.93 > 609-86-9 > 2-AMINO-3,5-DIIODOBENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.7437 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.2431 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0.2431 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 1.7522 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7438 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7438 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 2.2529 -0.8642 0.0000 O 0 0 0 0 0 0 0 0 0 2.2529 0.8641 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2516 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2516 -1.7354 0.0000 I 0 0 0 0 0 0 0 0 0 -1.2516 1.7354 0.0000 I 0 0 0 0 0 0 0 0 0 -2.2529 -0.0096 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 > C7H5I2NO2 > 388.93 > 2122-61-4 > 4-AMINO-3,5-DIIODOBENZOIC ACID $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.9024 0.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0.0842 0.6485 0.0000 N 0 0 0 0 0 0 0 0 0 1.8143 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0.8110 -0.9180 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8110 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 2.6349 -0.0710 0.0000 C 0 0 0 0 0 0 0 0 0 1.9058 1.4955 0.0000 N 0 0 0 0 0 0 0 0 0 1.6387 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6387 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9024 -0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 2.5434 -1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5434 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8143 -1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6349 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 > C12H12N2 > 184.241 > 534-85-0 > 2-AMINODIPHENYLAMINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.2251 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0.2203 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0.3069 -1.2337 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2264 -0.4369 0.0000 N 0 3 0 0 0 0 0 0 0 1.2241 0.5453 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3141 1.3324 0.0000 N 0 0 0 0 0 0 0 0 0 1.3108 -1.1832 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6814 -1.3324 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7729 0.3960 0.0000 O 0 5 0 0 0 0 0 0 0 1.7729 -0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C6H6N2O2 > 138.126 > 88-74-4 > 2-NITROANILINE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.9088 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 1.1568 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0445 -0.5825 0.0000 C 0 0 0 0 0 0 0 0 0 1.6238 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0.4394 1.3506 0.0000 C 0 0 0 0 0 0 0 0 0 2.1198 0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7644 0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 2.4496 -1.5769 0.0000 F 0 0 0 0 0 0 0 0 0 2.2618 -0.2359 0.0000 F 0 0 0 0 0 0 0 0 0 1.1303 -1.8898 0.0000 F 0 0 0 0 0 0 0 0 0 -0.5164 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 2.3725 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7322 -0.1516 0.0000 N 0 3 0 0 0 0 0 0 0 -2.4496 0.5441 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9801 -1.1218 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 7 11 1 0 0 0 0 > C8H6F3NO3 > 221.136 > 654-76-2 > 2-METHOXY-5-NITROBENZOTRIFLUORIDE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.3864 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0.5430 -0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5357 0.8524 0.0000 O 0 0 0 0 0 0 0 0 0 1.1666 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2299 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 1.4820 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3231 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 2.1081 0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1666 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 2.2621 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2621 0.5779 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C9H6O2 > 146.145 > 91-64-5 > COUMARIN $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.0806 0.6811 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0734 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6727 1.3286 0.0000 O 0 0 0 0 0 0 0 0 0 1.0242 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0169 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0.6800 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6162 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 1.7943 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7846 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1926 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 1.6186 -0.5920 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3864 1.6270 0.0000 O 0 0 0 0 0 0 0 0 0 2.7379 0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7379 -0.3394 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 > C10H7ClO3 > 210.616 > 6174-86-3 > 3-CHLORO-7-HYDROXY-4-METHYLCOUMARIN $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.2443 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.2467 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0.2467 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2479 -0.0060 0.0000 N 0 3 0 0 0 0 0 0 0 1.2526 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2443 1.7364 0.0000 O 0 0 0 0 0 0 0 0 0 1.2526 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2443 -1.7364 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7532 0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7532 -0.8628 0.0000 O 0 5 0 0 0 0 0 0 0 1.7532 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 11 2 0 0 0 0 > C6H5NO4 > 155.11 > 601-89-8 > 2-NITRORESORCINOL $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.9774 -0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 1.2783 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -1.1784 0.0000 N 0 0 0 0 0 0 0 0 0 1.6538 -1.6935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.5922 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6693 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3683 0.5115 0.0000 N 0 0 0 0 0 0 0 0 0 0.8932 1.6935 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.6538 -0.6560 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 > C4HCl3N2 > 183.424 > 3764-01-0 > 2,4,6-TRICHLOROPYRIMIDINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7452 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2420 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2371 1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7563 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0.7451 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0.7499 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2642 -0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 1.2554 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 1.2482 -1.3024 0.0000 O 0 0 0 0 0 0 0 0 0 2.2642 0.4213 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 6 8 2 0 0 0 0 > C6H6O4 > 142.111 > 501-30-4 > KOJIC ACID $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.5271 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5271 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0.3273 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4828 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0.3273 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4828 -0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 1.1987 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0.3273 2.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.0701 -0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7885 1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 1.1987 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0.3273 -2.0015 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7885 -1.7608 0.0000 O 0 0 0 0 0 0 0 0 0 2.0701 0.9953 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.0701 -1.0002 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 > C8HCl4NO2 > 284.912 > 1571-13-7 > 3,4,5,6-TETRACHLOROPHTHALIMIDE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.3960 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0.3960 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5428 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 1.2698 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5428 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 1.2698 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1351 -0.0073 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8558 -1.7646 0.0000 O 0 0 0 0 0 0 0 0 0 2.1389 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8558 1.7646 0.0000 O 0 0 0 0 0 0 0 0 0 2.1389 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1389 -0.0073 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 > C8H4BrNO2 > 226.029 > 2439-85-2 > N-BROMOPHTHALIMIDE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 -0.9896 -0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2907 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0193 -0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8203 -1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5996 1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2947 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0.6549 -0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6198 -0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0.3636 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 1.6349 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 2.6198 -0.4984 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 3 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 > C8H5NO2 > 147.133 > 4421-09-4 > PIPERONYLONITRILE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.8472 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1384 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0.1179 -0.7281 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6727 -1.0674 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4501 1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1420 0.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0.8086 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4765 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0.5150 0.9591 0.0000 C 0 0 0 0 0 0 0 0 0 1.7833 -0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 2.0722 -1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 2.4765 0.4946 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 > C9H8O3 > 164.161 > 3162-29-6 > 3',4'-(METHYLENEDIOXY)ACETOPHENONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.2039 0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9030 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0.7560 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4825 1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8730 -0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6243 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 1.4475 0.7091 0.0000 O 0 0 0 0 0 0 0 0 0 1.0296 -0.9600 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4576 1.4436 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1515 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 2.4226 0.4686 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1266 0.9624 0.0000 S 0 0 0 0 0 0 0 0 0 3.1266 1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 9 10 2 0 0 0 0 > C7H8N2O3S > 200.218 > 38026-46-9 > 5-CARBETHOXY-2-THIOURACIL $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.6836 -0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9700 0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0.2864 -0.7041 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3696 -1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2864 1.2047 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9545 0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0.9700 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0.6836 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 1.9545 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 > C7H10N2 > 122.17 > 14667-55-1 > 2,3,5-TRIMETHYLPYRAZINE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.3393 0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6138 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0.6185 0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0421 1.4345 0.0000 N 0 0 0 0 0 0 0 0 0 0.0650 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5861 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 1.3189 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0.8905 1.9279 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0169 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 1.0469 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1902 -1.9279 0.0000 I 0 0 0 0 0 0 0 0 0 -2.2889 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 2.2889 0.4838 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 10 1 0 0 0 0 9 12 2 0 0 0 0 > C9H5I2NO > 396.95 > 83-73-8 > 5,7-DIIODO-8-HYDROXYQUINOLINE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.2564 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0.2493 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2580 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0.2155 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2178 1.2977 0.0000 O 0 0 0 0 0 0 0 0 0 1.2580 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7394 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7780 -1.2591 0.0000 C 0 0 0 0 0 0 0 0 0 1.2194 -1.3313 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2194 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 1.7347 -0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1415 -2.1957 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8751 -1.7093 0.0000 F 0 0 0 0 0 0 0 0 0 -2.7435 -0.9799 0.0000 F 0 0 0 0 0 0 0 0 0 -1.6937 2.1957 0.0000 O 0 0 0 0 0 0 0 0 0 2.7435 -0.4984 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 > C10H6F3NO2 > 229.158 > 53518-15-3 > 7-AMINO-4-(TRIFLUOROMETHYL)COUMARIN $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.4994 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.0060 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0.0060 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 1.5029 -0.0072 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.9951 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9951 -0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5029 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 > C5H4BrN > 157.997 > 626-55-1 > 3-BROMOPYRIDINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.5669 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.3743 0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7619 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3156 0.6572 0.0000 N 0 3 0 0 0 0 0 0 0 1.1230 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0229 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7200 -1.2903 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.1206 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2737 0.3394 0.0000 O 0 5 0 0 0 0 0 0 0 0.9255 -1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 2.0787 -0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 2.2737 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 2 0 0 0 0 > C7H6ClNO3 > 187.582 > 10298-80-3 > 4-CHLORO-3-NITROANISOLE $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.4933 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.0024 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0.0024 -0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 1.5017 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0011 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0011 -0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5017 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 > C5H5NO > 95.101 > 109-00-2 > 3-HYDROXYPYRIDINE $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0 0 -2.8941 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8941 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0183 -0.2558 0.0000 N 0 0 0 0 0 0 0 0 0 -3.7605 -0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0183 -2.2466 0.0000 N 0 0 0 0 0 0 0 0 0 -3.7605 -2.2466 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1522 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6314 -0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 -3.7605 0.7351 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1522 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6314 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2995 -0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5070 -2.2466 0.0000 N 0 0 0 0 0 0 0 0 0 0.5576 -0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 1.4332 -0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 1.4332 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 2.3132 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 2.3132 1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 3.1798 -0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 3.1798 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 4.0553 1.2328 0.0000 C 0 0 0 0 0 0 0 0 0 4.0599 2.2466 0.0000 O 0 0 0 0 0 0 0 0 0 4.9078 0.7398 0.0000 O 0 5 0 0 0 0 0 0 0 5.5070 2.1684 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 19 20 1 0 0 0 0 > C14H12N7NaO2 > 333.29 > 100929-45-1 > 4-(N-[2,4-DIAMINO-6-PTERIDINYLMETHYL]-AMINO)BENZOIC ACID SODIUM SALT $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.0048 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8693 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.8598 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 1.5028 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8693 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7340 0.4913 0.0000 F 0 0 0 0 0 0 0 0 0 0.8598 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 1.7340 0.4913 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0048 -1.5028 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C6H5F2N > 129.109 > 5509-65-9 > 2,6-DIFLUOROANILINE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.4298 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0.4274 1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 1.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0.4274 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 -1.0006 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2992 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 -0.4998 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 8 1 0 0 0 0 > C6H6ClN > 127.573 > 95-51-2 > 2-CHLOROANILINE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 1.6735 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 2.0509 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0.6805 0.7218 0.0000 O 0 0 0 0 0 0 0 0 0 2.2920 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 1.4419 -1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 3.0471 -0.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0.0682 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 3.2819 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0.4458 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 1.8225 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 3.6625 0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 3.4279 -1.3943 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9122 0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 3.8973 2.0352 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1507 -1.7844 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5212 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2864 0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5173 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2890 1.1246 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9012 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1360 -1.3752 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6664 2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8973 0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 19 20 2 0 0 0 0 > C15H10O8 > 318.24 > 529-44-2 > MYRICETIN $$$$ -- StrEd -- 43 47 0 0 1 0 0 0 0 0 0 1.4121 1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 2.2033 0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0.4738 0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 1.5780 2.1039 0.0000 O 0 0 0 0 0 0 0 0 0 3.1275 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 2.0328 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2843 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0.3222 -0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 2.5208 2.4592 0.0000 C 0 0 0 0 0 0 0 0 0 3.2932 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 3.8903 0.2226 0.0000 O 0 0 0 0 0 0 0 0 0 1.7959 -1.4595 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2272 1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6017 -0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 2.6725 3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 4.2078 2.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0.8292 -1.7106 0.0000 O 0 0 0 0 0 0 0 0 0 2.5208 -2.1560 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3789 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9902 1.6583 0.0000 O 0 0 0 0 0 0 0 0 0 3.5870 3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 4.3736 3.1747 0.0000 C 0 0 0 0 0 0 0 0 0 4.9849 1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0.5971 -2.6962 0.0000 C 0 0 2 0 0 0 0 0 0 2.2650 -3.1512 0.0000 C 0 0 2 0 0 0 0 0 0 3.4734 -1.9049 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3170 -0.2890 0.0000 O 0 0 0 0 0 0 0 0 0 3.7482 4.7858 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3744 -2.9710 0.0000 C 0 0 0 0 0 0 0 0 0 1.3267 -3.3787 0.0000 C 0 0 2 0 0 0 0 0 0 3.0042 -3.8098 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1137 -2.2745 0.0000 O 0 0 0 0 0 0 0 0 0 1.0803 -4.3831 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0754 -2.5541 0.0000 C 0 0 1 0 0 0 0 0 0 -2.3170 -3.5302 0.0000 C 0 0 1 0 0 0 0 0 0 -2.7862 -1.8670 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2885 -3.8239 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5968 -4.2316 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7671 -2.1324 0.0000 C 0 0 2 0 0 0 0 0 0 -4.0181 -3.1133 0.0000 C 0 0 2 0 0 0 0 0 0 -3.5396 -4.7858 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5016 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9849 -3.4022 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 12 6 1 1 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 6 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 1 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 29 32 1 0 0 0 0 30 33 1 6 0 0 0 34 32 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 6 0 0 0 39 42 1 6 0 0 0 40 43 1 1 0 0 0 9 10 2 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 25 30 1 0 0 0 0 39 40 1 0 0 0 0 > C27H30O16 > 610.53 > 153-18-4 > RUTIN $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 2.0592 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 1.6750 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 1.4433 -1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 3.0499 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0.6811 0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 2.2942 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0.4462 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 1.8179 -2.0465 0.0000 O 0 0 0 0 0 0 0 0 0 3.6659 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 3.4311 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0.0682 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 3.2913 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9130 0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 3.9010 2.0465 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2940 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5290 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2911 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5197 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9039 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9010 0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 18 19 1 0 0 0 0 > C15H10O5 > 270.241 > 520-36-5 > APIGENIN $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.5860 0.7268 0.0000 C 0 0 0 0 0 0 0 0 0 1.2718 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3718 0.5126 0.0000 N 0 0 0 0 0 0 0 0 0 0.8892 1.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0.9734 -0.9554 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6726 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -1.1767 0.0000 N 0 0 0 0 0 0 0 0 0 1.6569 -1.6918 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6569 -0.6569 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 > C4H6N4O > 126.118 > 56-06-4 > 2,4-DIAMINO-6-HYDROXYPYRIMIDINE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 -0.3051 0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3014 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0.3051 1.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0.0495 -0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9196 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6639 1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 1.3014 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 1.0458 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5581 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9132 -0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6603 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 1.6639 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 1.9196 1.7135 0.0000 C 0 0 0 0 0 0 0 0 0 1.4161 -1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2862 0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 2.6603 -0.1331 0.0000 C 0 0 0 0 0 0 0 0 0 2.9132 1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 3.2862 0.6337 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 8 12 1 0 0 0 0 11 15 2 0 0 0 0 17 18 1 0 0 0 0 > C15H10O3 > 238.243 > 577-85-5 > 3-HYDROXYFLAVONE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -0.1552 -0.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0.8115 -1.0386 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4884 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8140 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 1.4677 -0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 1.1422 -1.9801 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4727 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8034 -1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 1.1422 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 2.4571 -0.4657 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1264 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8034 1.2254 0.0000 N 0 3 0 0 0 0 0 0 0 1.7933 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 3.1159 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1159 -0.2839 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.1522 1.9801 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7928 1.4122 0.0000 O 0 5 0 0 0 0 0 0 0 2.7777 1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 8 11 1 0 0 0 0 14 18 2 0 0 0 0 > C13H8ClNO3 > 261.664 > 56107-02-9 > 4-CHLORO-3-NITROBENZOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3960 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2804 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0.3960 0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3205 0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 0.6296 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0870 -1.4903 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3133 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4385 1.4903 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1271 -0.0987 0.0000 O 0 5 0 0 0 0 0 0 0 1.4314 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 2.1271 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H6ClNO2 > 171.583 > 89-60-1 > 4-CHLORO-3-NITROTOLUENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.3478 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0.3478 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3180 -0.1264 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0879 1.0965 0.0000 N 0 3 0 0 0 0 0 0 0 1.3203 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0.0854 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5803 -1.0893 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0281 0.5766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8703 1.3565 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7956 1.8067 0.0000 O 0 5 0 0 0 0 0 0 0 1.5803 0.6487 0.0000 O 0 0 0 0 0 0 0 0 0 2.0281 -1.0243 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8678 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 > C7H4ClNO4 > 201.566 > 4771-47-5 > 3-CHLORO-2-NITROBENZOIC ACID $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 1.3047 -0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0.3033 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 1.7048 0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 1.9035 -1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0.0808 0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4252 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0.9524 1.0014 0.0000 N 0 0 0 0 0 0 0 0 0 2.7035 0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 2.8968 -1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8596 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3815 -0.8530 0.0000 C 0 0 0 0 0 0 0 0 0 3.3022 -0.3391 0.0000 N 0 0 0 0 0 0 0 0 0 3.0983 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6014 0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5578 0.4159 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3022 -0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 5 7 1 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 > C13H14N2O > 214.267 > 304-21-2 > HARMALINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.6835 -0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0.2816 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9699 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3742 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0.9652 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9495 0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3538 -0.7245 0.0000 N 0 0 0 0 0 0 0 0 0 1.9496 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6403 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 2.2288 -0.9338 0.0000 O 0 0 0 0 0 0 0 0 0 2.6403 0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 7 9 1 0 0 0 0 > C8H7NO2 > 149.149 > 1126-74-5 > 3-(3-PYRIDYL)ACRYLIC ACID $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.8076 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0060 0.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0.4947 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 1.7679 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8075 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4946 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7679 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 > C5H6O2 > 98.101 > 591-12-8 > ALPHA-ANGELICALACTONE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -2.3199 -0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5860 0.3945 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3400 -0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1589 -1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8784 1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5878 0.4414 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6356 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9447 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9048 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0.3162 -0.3506 0.0000 O 0 0 0 0 0 0 0 0 0 1.0206 0.3506 0.0000 C 0 0 0 0 0 0 0 0 0 1.9974 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 2.2667 -0.8516 0.0000 C 0 0 0 0 0 0 0 0 0 2.7019 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 3.2371 -1.1051 0.0000 C 0 0 0 0 0 0 0 0 0 3.6723 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 3.9447 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 > C15H13NO > 223.274 > 1215-59-4 > 5-BENZYLOXYINDOLE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.5405 0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4231 -0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5312 0.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0.2421 1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0.4868 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3331 -1.0041 0.0000 S 0 0 0 0 0 0 0 0 0 -2.0106 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 1.1692 0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 1.2939 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0183 -0.3999 0.0000 N 0 0 0 0 0 0 0 0 0 2.2135 -0.7570 0.0000 O 0 0 0 0 0 0 0 0 0 3.0183 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 > C8H8N2OS > 180.23 > 1747-60-0 > 2-AMINO-6-METHOXYBENZOTHIAZOLE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.0073 1.0004 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8620 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0.8693 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8620 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7360 1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0.8693 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 1.7360 1.0004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0073 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 > C5H4ClNO > 129.546 > 2-CHLORO-6-HYDROXYPYRIDINE $$$$ -- StrEd -- 17 18 0 0 1 0 0 0 0 0 0 -0.7451 -0.2356 0.0000 C 0 0 2 0 0 0 0 0 0 0.2290 -0.3726 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2322 0.6201 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4349 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0.5950 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8609 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2222 0.4383 0.0000 C 0 0 1 0 0 0 0 0 0 -2.3380 -0.5490 0.0000 C 0 0 1 0 0 0 0 0 0 1.5876 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0369 -2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 1.8562 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9435 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2173 -1.0229 0.0000 O 0 0 0 0 0 0 0 0 0 2.2222 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 2.4801 1.0308 0.0000 F 0 0 0 0 0 0 0 0 0 -2.7250 2.0971 0.0000 O 0 0 0 0 0 0 0 0 0 3.2173 -0.8281 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 2 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 > C9H11FN2O5 > 246.195 > 50-91-9 > 5-FLUORO-2'-DEOXYURIDINE $$$$ -- StrEd -- 18 19 0 0 1 0 0 0 0 0 0 -0.7438 -0.2405 0.0000 C 0 0 1 0 0 0 0 0 0 0.2365 -0.3798 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4272 -0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2275 0.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0.6019 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0.8595 0.3851 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3445 -0.5560 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2380 -1.9673 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2158 0.4270 0.0000 C 0 0 1 0 0 0 0 0 0 1.5902 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0315 -2.0988 0.0000 O 0 0 0 0 0 0 0 0 0 1.8504 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2119 -1.0448 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9386 1.1131 0.0000 C 0 0 0 0 0 0 0 0 0 2.2158 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 2.4734 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7152 2.0988 0.0000 O 0 0 0 0 0 0 0 0 0 3.2119 -0.8346 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 6 0 0 0 9 14 1 1 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 7 9 1 0 0 0 0 12 15 1 0 0 0 0 > C10H14N2O6 > 258.231 > 1463-10-1 > 5-METHYLURIDINE $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0 0 -0.5946 0.0572 0.0000 C 0 0 1 0 0 0 0 0 0 0.3715 -0.1225 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3267 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0219 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0.6982 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 1.0356 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2113 -0.1225 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0181 0.8437 0.0000 C 0 0 1 0 0 0 0 0 0 1.6861 -1.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0.0423 -1.8317 0.0000 O 0 0 0 0 0 0 0 0 0 2.0236 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1148 -0.5443 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7012 1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 2.3419 -0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 2.6795 1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2047 -1.5650 0.0000 N 0 3 0 0 0 0 0 0 0 -2.4072 2.5393 0.0000 O 0 0 0 0 0 0 0 0 0 3.3300 -0.7021 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3300 -2.5393 0.0000 N 0 5 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 6 0 0 0 8 13 1 1 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 2 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 > C10H13N5O4 > 267.245 > 30516-87-1 > 3'-AZIDO-3'-DEOXYTHYMIDINE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.0695 -0.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0.2295 0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0635 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0.5993 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5678 1.5305 0.0000 N 0 0 0 0 0 0 0 0 0 1.2130 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3756 0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6510 -0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 1.5856 -0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 1.8898 0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6477 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 2.2544 -1.2760 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0595 0.1876 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2405 -1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 3.2405 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C11H11NO3 > 205.213 > 3471-31-6 > 5-METHOXYINDOLE-3-ACETIC ACID $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 1.2077 -0.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0.2710 0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 1.8528 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 1.5535 -1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5574 -0.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0.3432 1.1703 0.0000 C 0 0 0 0 0 0 0 0 0 1.3135 1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 2.8412 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 2.5418 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4502 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 3.1869 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3019 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4839 1.1057 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2631 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1869 0.0452 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 > C11H11NO3 > 205.213 > 1821-52-9 > DL-INDOLE-3-LACTIC ACID $$$$ -- StrEd -- 6 6 0 0 0 0 0 0 0 0 0 -0.2684 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.3117 0.8076 0.0000 N 0 0 0 0 0 0 0 0 0 0.3117 -0.8076 0.0000 S 0 0 0 0 0 0 0 0 0 -1.2697 -0.0060 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2697 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 1.2697 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 > C3H2BrNS > 164.026 > 3034-53-5 > 2-BROMOTHIAZOLE $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0 0 -0.8960 -0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1175 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.9682 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6353 -1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4937 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0832 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0.8960 -0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5986 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0.4937 1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8178 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 1.1175 0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 1.6353 -1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 2.0832 0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 2.5986 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 2.8178 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 14 15 2 0 0 0 0 > C14H13N > 195.264 > 494-19-9 > IMINODIBENZYL $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.3829 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0.5394 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5394 0.8512 0.0000 N 0 0 0 0 0 0 0 0 0 1.1678 1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2263 -1.1209 0.0000 N 0 0 0 0 0 0 0 0 0 1.4808 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3243 0.2179 0.0000 C 0 0 0 0 0 0 0 0 0 2.1044 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1678 -0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 2.2609 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2609 0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 > C9H8N2 > 144.176 > 7251-61-8 > 2-METHYLQUINOXALINE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.2420 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2420 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2420 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 1.2510 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2534 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2534 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 1.7543 -0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 1.7543 0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7543 -0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 > C6H5NO2 > 123.111 > 55-22-1 > ISONICOTINIC ACID $$$$ -- StrEd -- 32 35 0 0 0 0 0 0 0 0 0 0.4886 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0.6443 -0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4918 0.6751 0.0000 C 0 0 0 0 0 0 0 0 0 1.4982 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0.3067 1.7464 0.0000 O 0 0 0 0 0 0 0 0 0 1.5858 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1314 -0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9332 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0729 1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 1.9363 1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 2.0695 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 1.1962 2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 1.7350 -1.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0.0049 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7905 -0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9363 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0823 1.4217 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6313 2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 2.9460 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 3.0791 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 1.3293 3.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0.9398 -2.2334 0.0000 C 0 0 0 0 0 0 0 0 0 2.6765 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5141 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3777 -1.2173 0.0000 C 0 0 0 0 0 0 0 0 0 3.5172 0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 1.0956 -3.2332 0.0000 O 0 0 0 0 0 0 0 0 0 3.4653 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 2.8258 -2.9735 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5172 0.4350 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3873 -1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7968 -2.0516 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 23 13 1 0 0 0 0 16 24 1 0 0 0 0 25 16 1 0 0 0 0 19 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 10 12 1 0 0 0 0 14 22 2 0 0 0 0 17 24 2 0 0 0 0 20 26 1 0 0 0 0 > C28H30O4 > 430.54 > 125-20-2 > THYMOLPHTHALEIN $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.0036 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8601 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0.8601 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8601 0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7312 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0.8601 0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 1.7312 -0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0036 0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6045 -0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 2.6045 -0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H10O2 > 138.166 > 6971-51-3 > 3-METHOXYBENZYL ALCOHOL $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.4914 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4986 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9924 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9924 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0.9996 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0.9996 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9944 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9944 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 2.0016 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 2.0016 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5026 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 > C10H17NO > 167.251 > 670-80-4 > 1-(4-MORPHOLINO)CYCLOHEXENE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.0048 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0.4912 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0.4912 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9969 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4978 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 1.4978 -0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0035 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 2.0035 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 > C5H8N2O > 112.131 > 1530-89-8 > 4-MORPHOLINECARBONITRILE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.4274 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4274 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0.4322 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2991 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0.4322 1.0005 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2991 1.0005 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2991 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 1.2991 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 > C5H4BrNO > 173.997 > 6602-32-0 > 2-BROMO-3-HYDROXYPYRIDINE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 1.0011 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.5005 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0.5005 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 2.0046 0.0084 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.4933 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4933 0.8651 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9939 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0046 0.0084 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 6 7 2 0 0 0 0 > C5H3Br2N > 236.894 > 624-28-2 > 2,5-DIBROMOPYRIDINE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.0061 -0.9978 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8654 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0.8679 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8654 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7368 -0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0.8679 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 1.7368 -0.9978 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0061 0.9978 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 > C5H4ClNO > 129.546 > 74115-12-1 > 5-CHLORO-3-PYRIDINOL $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 -0.7003 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5127 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6993 -0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0.0505 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0.4140 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4008 1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1277 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 1.0013 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 1.1818 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 2.1277 0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 > C9H9N > 131.177 > 3420-02-8 > 6-METHYLINDOLE $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 -0.0301 -0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2950 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0.9497 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8486 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0.3864 1.4432 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2988 0.7523 0.0000 N 0 0 0 0 0 0 0 0 0 1.6406 0.2396 0.0000 N 0 0 0 0 0 0 0 0 0 1.2289 -1.4432 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6406 -0.1769 0.0000 N 0 0 0 0 0 0 0 0 0 1.3662 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 > C5H5N5 > 135.128 > 20289-44-5 > 4-AMINOPYRAZOLO[3,4-D]PYRIMIDINE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 -0.1493 0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0241 -0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1314 0.5898 0.0000 N 0 0 0 0 0 0 0 0 0 0.6427 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9292 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0.8883 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6201 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 1.5671 0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 1.6899 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6191 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 2.6191 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 > C10H11N > 145.204 > 1196-79-8 > 2,5-DIMETHYLINDOLE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0590 -0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8581 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0.8581 0.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0.1890 -1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9881 1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6525 -0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0.7281 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 1.7849 -0.0698 0.0000 O 0 0 0 0 0 0 0 0 0 1.1181 -1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1962 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5840 -0.1420 0.0000 O 0 0 0 0 0 0 0 0 0 2.5840 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 7 10 1 0 0 0 0 > C9H12O3 > 168.192 > 5653-67-8 > 2,3-DIMETHOXYBENZYL ALCOHOL $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.4864 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4937 -0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 1.1125 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0.8573 -1.6363 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1125 -1.3353 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8573 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 2.1070 -0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0.7465 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 1.8469 -1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1070 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8469 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 2.4731 -0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 1.3726 1.7856 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4731 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 9 12 1 0 0 0 0 11 14 2 0 0 0 0 > C13H12O > 184.238 > 2928-43-0 > 2-BIPHENYLMETHANOL $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.1481 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0.5142 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0.1434 1.2163 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1307 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 1.4920 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0.2083 -1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 1.1259 1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8027 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 1.8027 0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C8H10O > 122.167 > 89-95-2 > 2-METHYLBENZYL ALCOHOL $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7162 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5718 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0.0638 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6455 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0.3503 -1.2327 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3591 -1.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0.9955 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7876 1.4854 0.0000 O 0 0 0 0 0 0 0 0 0 1.1376 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 1.7876 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 > C9H12O > 136.194 > 53957-33-8 > 2,5-DIMETHYLBENZYL ALCOHOL $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 0.7345 0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 1.6905 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0.0096 0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0.5129 -0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 2.4273 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 1.9120 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9560 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 1.2498 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 2.2058 -1.3135 0.0000 C 0 0 0 0 0 0 0 0 0 2.8680 1.6122 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6905 1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1704 -0.5454 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6536 0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1335 -0.8440 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8680 -0.1673 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 8 9 1 0 0 0 0 14 15 1 0 0 0 0 > C14H14O > 198.265 > 1586-00-1 > 2-BENZYLBENZYL ALCOHOL $$$$ -- StrEd -- 27 29 0 0 1 0 0 0 0 0 0 0.6047 0.3917 0.0000 N 0 0 0 0 0 0 0 0 0 1.5565 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0.3686 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1109 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 2.2900 -0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 1.7962 1.6549 0.0000 C 0 0 0 0 0 0 0 0 0 1.1057 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5689 -0.8570 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0699 0.7890 0.0000 C 0 0 1 0 0 0 0 0 0 2.0682 -0.9751 0.0000 N 0 0 0 0 0 0 0 0 0 3.2490 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 2.7480 1.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0.8696 -2.2346 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7943 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7997 1.4724 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3024 -0.1772 0.0000 O 0 0 0 0 0 0 0 0 0 3.4851 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 2.9841 2.9179 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0788 -2.5316 0.0000 N 0 0 0 0 0 0 0 0 0 1.6065 -2.9179 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7604 -2.1236 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7587 1.1860 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5744 2.4527 0.0000 O 0 0 0 0 0 0 0 0 0 4.4440 1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4922 1.8731 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9913 0.2094 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4440 1.5868 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 6 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 1 0 0 0 17 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 25 27 1 0 0 0 0 7 10 2 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 > C17H20N4O6 > 376.37 > 83-88-5 > RIBOFLAVIN $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.2504 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2432 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2432 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 1.2544 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2472 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2472 -0.8632 0.0000 N 0 0 0 0 0 0 0 0 0 1.7553 -0.8632 0.0000 N 0 0 0 0 0 0 0 0 0 1.7553 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7553 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 > C6H6N2O > 122.127 > 98-92-0 > NICOTINAMIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7225 -0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2673 0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1710 -1.2282 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7268 -0.4479 0.0000 N 0 3 0 0 0 0 0 0 0 0.7177 0.5492 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8213 1.3390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8213 -1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1820 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2783 0.3805 0.0000 O 0 5 0 0 0 0 0 0 0 1.2716 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 2.2783 -0.2216 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 10 2 0 0 0 0 > C5H2Cl2N2O2 > 192.989 > 13901-10-5 > 2,6-DICHLORO-3-NITROPYRIDINE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.8518 -0.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 1.7733 0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0.9601 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8445 -0.1263 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 1.3438 0.0000 O 0 0 0 0 0 0 0 0 0 2.4495 -0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 1.9515 -1.3438 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7638 0.2731 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9553 -1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4495 -0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9610 -1.3245 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 > C7H6N4O > 162.151 > 530-62-1 > N,N'-CARBONYLDIIMIDAZOLE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 0.8573 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0.8573 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 1.7315 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.9969 0.0000 N 0 0 0 0 0 0 0 0 0 1.7315 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8573 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 2.6032 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8573 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.0060 0.0000 C 0 0 0 0 0 0 0 0 0 2.6032 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7315 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7315 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6032 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6032 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 7 10 2 0 0 0 0 9 12 2 0 0 0 0 15 16 1 0 0 0 0 > C14H11NO > 209.247 > 719-54-0 > 10-METHYL-9(10H)-ACRIDONE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.2504 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2432 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2432 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 1.2544 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2472 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2472 -0.8632 0.0000 N 0 0 0 0 0 0 0 0 0 1.7553 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 1.7553 0.8632 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7553 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 > C7H7NO > 121.139 > 350-03-8 > 3-ACETYLPYRIDINE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.4297 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0.4297 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4249 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 1.3011 0.9990 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4249 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 1.3011 -0.9990 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3011 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3011 -0.5007 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 8 1 0 0 0 0 > C5H7N3 > 109.131 > 54-96-6 > 3,4-DIAMINOPYRIDINE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.0372 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0284 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9754 -1.3176 0.0000 N 0 0 0 0 0 0 0 0 0 0.8322 -1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 0.8243 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9831 0.3004 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5718 -0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 1.7028 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 1.6962 -0.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0.8162 1.5010 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5721 -0.5108 0.0000 O 0 0 0 0 0 0 0 0 0 2.5721 -1.4963 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 > C5H5N5O2 > 167.127 > 5614-64-2 > 8-HYDROXYGUANINE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -1.8619 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0866 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8067 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9202 1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1500 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2450 -1.2561 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4376 0.7754 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9624 -0.9810 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8846 1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0.6169 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1870 -1.6118 0.0000 C 0 0 0 0 0 0 0 0 0 1.5562 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 2.3344 -0.8142 0.0000 C 0 0 0 0 0 0 0 0 0 1.7091 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 3.2708 -0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 2.6483 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 3.4376 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 16 17 1 0 0 0 0 > C12H11N5 > 225.253 > 1214-39-7 > 6-BENZYLAMINOPURINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.7960 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0.0277 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0.6130 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7426 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8996 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3215 1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 2.3159 0.4408 0.0000 F 0 0 0 0 0 0 0 0 0 1.3259 -1.2814 0.0000 F 0 0 0 0 0 0 0 0 0 2.6217 -0.8647 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0826 0.6286 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6679 -0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6217 -0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 2 0 0 0 0 > C8H7F3O > 176.138 > 349-75-7 > 3-(TRIFLUOROMETHYL)BENZYL ALCOHOL $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0 0 0.4362 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4362 0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 1.2990 0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2990 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 2.1807 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1807 0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 3.0404 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0404 -0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 3.9252 -0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9252 0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C10H20 > 140.269 > 7433-56-9 > TRANS-5-DECENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0927 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0.6991 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0120 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 1.6185 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0.9061 1.0806 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8255 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 1.7220 0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 2.4319 -1.0806 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6413 0.4501 0.0000 N 0 0 0 0 0 0 0 0 0 2.6413 0.8977 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 3 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 > C8H5F2N > 153.131 > 658-99-1 > 3,4-DIFLUOROPHENYLACETONITRILE $$$$ -- StrEd -- 5 4 0 0 0 0 0 0 0 0 0 0.1614 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 1.1539 0.3758 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8094 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 1.8068 -0.3758 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8068 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 > C5H8 > 68.119 > 627-21-4 > 2-PENTYNE $$$$ -- StrEd -- 32 33 0 0 1 0 0 0 0 0 0 -1.2232 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7247 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7441 -0.4302 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2431 0.4341 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7358 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2386 2.1357 0.0000 I 0 0 0 0 0 0 0 0 0 -2.7473 -0.4031 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2386 -1.2945 0.0000 I 0 0 0 0 0 0 0 0 0 0.2431 1.2830 0.0000 N 0 0 0 0 0 0 0 0 0 0.2431 -0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2528 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2411 2.1589 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2528 -1.2829 0.0000 N 0 0 0 0 0 0 0 0 0 1.2385 1.2713 0.0000 C 0 0 2 0 0 0 0 0 0 -4.2445 0.4341 0.0000 I 0 0 0 0 0 0 0 0 0 -4.2560 2.1589 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7358 3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7588 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 1.7402 2.1203 0.0000 C 0 0 2 0 0 0 0 0 0 1.7170 0.4187 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7500 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7615 3.0386 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7441 -2.1589 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2528 -3.0386 0.0000 O 0 0 0 0 0 0 0 0 0 2.7627 2.1087 0.0000 C 0 0 1 0 0 0 0 0 0 1.2502 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.7241 0.4072 0.0000 O 0 0 0 0 0 0 0 0 0 1.2116 -0.4688 0.0000 O 0 0 0 0 0 0 0 0 0 3.2372 1.2713 0.0000 C 0 0 2 0 0 0 0 0 0 3.2643 2.9769 0.0000 O 0 0 0 0 0 0 0 0 0 4.2443 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 4.7615 0.3686 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 12 5 1 0 0 0 0 7 13 1 0 0 0 0 14 9 1 6 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 26 1 1 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 6 0 0 0 29 31 1 1 0 0 0 31 32 1 0 0 0 0 7 11 1 0 0 0 0 27 29 1 0 0 0 0 > C18H22I3N3O8 > 789.1 > 31112-62-6 > METRIZAMIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7188 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2685 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1721 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7253 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0.7188 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8175 -1.3400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8175 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2791 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1828 1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 1.2750 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 2.2791 0.2179 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H4ClFO2 > 174.559 > 2252-51-9 > 2-CHLORO-4-FLUOROBENZOIC ACID $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.3611 -0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0.3611 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5897 -0.8039 0.0000 N 0 0 0 0 0 0 0 0 0 1.1746 -1.0904 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.5897 0.8088 0.0000 N 0 0 0 0 0 0 0 0 0 1.1746 1.0904 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.1746 -0.0072 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 7 1 0 0 0 0 > C2Cl2N2S > 155.007 > 5728-20-1 > 3,4-DICHLORO-1,2,5-THIADIAZOLE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4937 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0.4937 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9946 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0014 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 > C8H6 > 102.136 > 126716-66-3 > PHENYLACETYLENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.5765 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0.1528 -0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3622 0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5393 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 1.1132 -0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0.5765 1.1626 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2830 0.2479 0.0000 N 0 0 0 0 0 0 0 0 0 1.3226 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 1.8522 -1.1626 0.0000 F 0 0 0 0 0 0 0 0 0 2.2830 0.7895 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C7H7F2N > 143.136 > 72235-53-1 > 3,4-DIFLUOROBENZYLAMINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3454 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3455 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 1.3228 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0.0854 1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3155 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0855 -1.4491 0.0000 O 0 0 0 0 0 0 0 0 0 1.5827 -0.9990 0.0000 O 0 0 0 0 0 0 0 0 0 2.0305 0.6692 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8654 1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5828 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0305 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 9 10 2 0 0 0 0 > C7H7NO3 > 153.138 > 570-23-0 > 3-AMINOSALICYLIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.3757 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 1.1345 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0.5589 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5660 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 2.0836 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3224 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.2715 0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2715 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1345 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 6 8 1 0 0 0 0 > C10H12 > 132.205 > 768-49-0 > 2-METHYL-1-PHENYLPROPENE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.6993 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0.1071 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0.2877 1.2638 0.0000 C 0 0 0 0 0 0 0 0 0 1.6982 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8750 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0.5236 -1.3673 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6993 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 2.1147 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 2.2904 1.0616 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2842 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4599 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2904 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 > C9H10O3 > 166.177 > 10139-84-1 > 2',4'-DIHYDROXY-3'-METHYLACETOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.2431 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.2407 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0.2407 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2445 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1.2422 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 1.2422 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7524 0.8594 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7524 -0.8618 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7524 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1.7524 1.7332 0.0000 F 0 0 0 0 0 0 0 0 0 1.7524 -1.7332 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 9 2 0 0 0 0 > C7H3ClF2O > 176.55 > 129714-97-2 > 3,5-DIFLUOROBENZOYL CHLORIDE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.1420 -0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0.5274 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0.1420 0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1221 -0.4358 0.0000 N 0 0 0 0 0 0 0 0 0 1.5073 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 1.1221 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8084 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 1.8084 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 > C7H9N > 107.155 > 100-61-8 > N-METHYLANILINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.0036 0.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0.8607 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8607 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 1.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0.8607 -0.7596 0.0000 C 0 0 0 0 0 0 0 0 0 1.7346 0.7259 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8607 -0.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0.8222 2.2330 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8872 2.2715 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0036 -1.2676 0.0000 C 0 0 0 0 0 0 0 0 0 1.7346 -1.2676 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7346 -1.2676 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0036 -2.2715 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 2 0 0 0 0 > C7H2F4O2 > 194.085 > 1201-31-6 > 2,3,4,5-TETRAFLUOROBENZOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4292 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4292 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 1.2996 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0.4219 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2996 -0.0121 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4219 -1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 2.1653 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1.2876 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1653 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3068 0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 2.1580 1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 3.0380 -0.4774 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0380 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1773 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 8 11 1 0 0 0 0 > C12H17NO > 191.273 > 134-62-3 > N,N-DIETHYL-M-TOLUAMIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4935 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0.9533 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5031 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 1.0375 1.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0.4069 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 1.9546 -0.4839 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0423 -0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0.5778 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5873 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0.8690 -2.1809 0.0000 O 0 0 0 0 0 0 0 0 0 2.5035 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0412 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5035 0.5946 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 7 9 2 0 0 0 0 > C9H10O4 > 182.176 > 29865-90-5 > 3,4-DIMETHOXY-5-HYDROXYBENZALDEHYDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4247 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.4247 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4055 1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3053 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 1.3053 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0.4055 -1.5015 0.0000 F 0 0 0 0 0 0 0 0 0 0.4584 1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1668 0.0433 0.0000 O 0 0 0 0 0 0 0 0 0 1.3198 0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 2.1668 -0.5246 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H6F2O > 144.121 > 75853-18-8 > 2,3-DIFLUOROBENZYL ALCOHOL $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0 0 -0.4221 0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 0.4221 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3001 0.7199 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4076 -0.7610 0.0000 O 0 0 0 0 0 0 0 0 0 1.3001 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1661 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 2.1661 0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0391 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 3.0391 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 > C7H14O2 > 130.187 > 539-82-2 > ETHYL VALERATE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 -1.7147 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2394 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7245 -0.8513 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1938 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2349 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7603 0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2455 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2051 -1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1920 -1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0.2726 -0.7815 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7620 0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 1.2769 -0.7627 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2830 1.7295 0.0000 O 0 0 0 0 0 0 0 0 0 1.7604 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 2.7621 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 3.2830 -0.7143 0.0000 O 0 0 0 0 0 0 0 0 0 3.2454 1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 > C12H10O5 > 234.208 > 64700-15-8 > 7-(CARBOXYMETHOXY)-4-METHYLCOUMARIN $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.5258 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9951 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0.4609 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0601 1.2490 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4680 -1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0035 -0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0.9951 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5909 2.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0.5258 -1.2876 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4704 -1.3982 0.0000 O 0 0 0 0 0 0 0 0 0 2.0011 -0.3634 0.0000 O 0 0 0 0 0 0 0 0 0 1.0602 -2.1396 0.0000 Br 0 0 0 0 0 0 0 0 0 2.4704 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 7 9 2 0 0 0 0 > C9H9BrO3 > 245.073 > 130333-46-9 > 5-BROMO-2,4-DIMETHOXYBENZALDEHYDE $$$$ -- StrEd -- 32 35 0 0 1 0 0 0 0 0 0 0.0272 -0.7758 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8383 -1.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0.0146 0.2112 0.0000 C 0 0 1 0 0 0 0 0 0 0.9723 -1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7123 -0.7884 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8217 -2.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0.9639 0.5164 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8594 0.7003 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0062 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 1.5409 -0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5779 -1.2858 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7250 0.2028 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7123 -2.7914 0.0000 C 0 0 0 0 0 0 0 0 0 1.2900 1.4740 0.0000 C 0 0 1 0 0 0 0 0 0 -2.5779 -2.2937 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4477 -0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5779 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 2.2560 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0.6294 2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4477 -2.7914 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3259 -1.2858 0.0000 C 0 0 0 0 0 0 0 0 0 2.9042 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3259 -2.2937 0.0000 C 0 0 2 0 0 0 0 0 0 3.8868 1.1059 0.0000 C 0 0 1 0 0 0 0 0 0 -5.2040 -2.7996 0.0000 O 0 0 0 0 0 0 0 0 0 4.2214 2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 4.5476 0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 3.5649 2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 5.2040 2.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0.0398 -1.7711 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8510 -0.2950 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7039 -1.7836 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 14 18 1 0 0 0 0 14 19 1 6 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 1 0 0 0 26 24 1 0 0 0 0 24 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 7 10 1 1 0 0 0 8 12 1 0 0 0 0 13 15 2 0 0 0 0 21 23 1 0 0 0 0 1 30 1 6 0 0 0 2 31 1 1 0 0 0 5 32 1 6 0 0 0 > C28H48O > 400.69 > 474-62-4 > CAMPESTEROL $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.9955 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4948 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4948 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0042 -0.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0.4948 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9955 -1.7346 0.0000 F 0 0 0 0 0 0 0 0 0 0.4948 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9955 1.7346 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9979 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -0.0084 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C6H4BrF2N > 208.005 > 444-14-4 > 2-BROMO-4,6-DIFLUOROANILINE $$$$ -- StrEd -- 26 25 0 0 0 0 0 0 0 0 0 -1.7168 2.2254 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8585 2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5822 2.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0.0070 2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4612 2.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0.8585 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3335 2.7100 0.0000 C 0 0 0 0 0 0 0 0 0 1.7100 2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1850 2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 2.5683 2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0572 2.6893 0.0000 C 0 0 0 0 0 0 0 0 0 3.4405 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9362 2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 4.3127 2.8071 0.0000 C 0 0 0 0 0 0 0 0 0 -7.7807 2.6686 0.0000 C 0 0 0 0 0 0 0 0 0 5.1850 2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 -8.6600 2.1701 0.0000 O 0 0 0 0 0 0 0 0 0 -7.8016 3.6379 0.0000 O 0 0 0 0 0 0 0 0 0 5.1640 1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 6.0433 0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 6.0226 -0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 6.8880 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 6.8880 -1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 7.7877 -2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 7.7877 -3.1600 0.0000 C 0 0 0 0 0 0 0 0 0 8.6600 -3.6379 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 > C24H46O2 > 366.63 > 506-37-6 > NERVONIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7075 0.1155 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5631 -0.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0.0650 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6460 0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0.3490 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3597 -1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0.9987 0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7881 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 1.1455 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 1.7881 0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 > C10H12 > 132.205 > 2039-89-6 > 2,5-DIMETHYLSTYRENE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.2733 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 1.2676 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2733 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1692 -0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 1.7180 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 1.8273 -0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2676 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1713 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 2.7253 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 2.8295 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7180 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 3.2798 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7253 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2798 0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 > C14H12 > 180.249 > 2350-89-2 > 4-VINYLBIPHENYL $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 0.3302 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 1.3157 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3302 0.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0.0260 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 1.9917 -0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 1.6147 1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3157 0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0260 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0.7099 -1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 2.9693 -0.3003 0.0000 C 0 0 0 0 0 0 0 0 0 2.5897 1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9917 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6147 -0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 3.2761 0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9693 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5897 -0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2761 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 > C16H16O > 224.302 > 16282-16-9 > ALPHA-ETHYLDEOXYBENZOIN $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 1.3105 -0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0.4161 0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 2.1612 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 1.3446 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4161 -0.2562 0.0000 N 0 0 0 0 0 0 0 0 0 3.0494 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3105 0.1973 0.0000 C 0 0 0 0 0 0 0 0 0 3.9126 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1612 -0.3151 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3446 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0494 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9126 -0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 > C6H12N2O4 > 176.172 > 4114-28-7 > DIETHYL HYDRAZODICARBOXYLATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.1023 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8364 -0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3285 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0.8388 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7968 -0.3851 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2913 1.2637 0.0000 C 0 0 0 0 0 0 0 0 0 1.5754 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0650 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0254 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5357 -1.0687 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5357 0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 9 2 0 0 0 0 > C9H9ClO > 168.623 > 34841-35-5 > 3'-CHLOROPROPIOPHENONE $$$$ -- StrEd -- 22 21 0 0 0 0 0 0 0 0 0 -0.4251 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0.4251 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3046 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 1.3046 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1839 0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 2.1839 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0559 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 3.0559 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9355 0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 3.9355 -0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8297 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 4.8297 0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7165 0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 5.7165 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5886 -0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 6.5886 0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 -7.4681 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 7.4681 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3399 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 8.3399 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2341 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 9.2341 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 > C22H46 > 310.607 > 629-97-0 > N-DOCOSANE $$$$ -- StrEd -- 14 16 0 0 0 0 0 0 0 0 0 -0.3346 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3346 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0.5200 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2061 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0.5200 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2061 -0.9967 0.0000 O 0 0 0 0 0 0 0 0 0 1.3915 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0752 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 1.3915 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0752 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 2.3449 0.8089 0.0000 C 0 0 0 0 0 0 0 0 0 2.3449 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9419 -0.9967 0.0000 O 0 0 0 0 0 0 0 0 0 2.9419 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 12 14 1 0 0 0 0 > C11H6O3 > 186.167 > 66-97-7 > PSORALEN $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4983 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0602 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0.0626 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4949 0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0.9268 -0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6283 -1.2758 0.0000 F 0 0 0 0 0 0 0 0 0 1.0591 1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4987 0.5995 0.0000 N 0 0 0 0 0 0 0 0 0 1.5021 0.2937 0.0000 C 0 0 0 0 0 0 0 0 0 2.4987 0.2215 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H3F2N > 139.104 > 3939-09-1 > 2,4-DIFLUOROBENZONITRILE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.8113 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.1637 0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1507 -0.9365 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4564 0.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0.8088 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5055 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1474 -1.1146 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.1122 1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0.4694 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 1.8055 -0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 2.1474 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 2 0 0 0 0 > C8H9BrO2 > 217.062 > 17715-69-4 > 1-BROMO-2,4-DIMETHOXYBENZENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.2250 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0.2203 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0.3117 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2240 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2240 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3117 -1.3359 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3155 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7728 -0.3924 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6886 1.3359 0.0000 O 0 0 0 0 0 0 0 0 0 1.7728 0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C7H6ClNO > 155.583 > 609-66-5 > 2-CHLOROBENZAMIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7221 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2672 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1685 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7259 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0.7221 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8136 -1.3408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8184 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2771 -0.3900 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1736 1.3408 0.0000 O 0 0 0 0 0 0 0 0 0 1.2734 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 2.2771 0.2118 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H5Cl2NO > 190.028 > 2447-79-2 > 2,4-DICHLOROBENZAMIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.6789 0.1686 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0673 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3082 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6708 0.0241 0.0000 N 0 3 0 0 0 0 0 0 0 0.9245 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0.6693 1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2968 0.8137 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0439 -0.8932 0.0000 O 0 5 0 0 0 0 0 0 0 1.2952 0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 1.5505 -1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 2.2968 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C8H9NO2 > 151.165 > 99-51-4 > 4-NITRO-O-XYLENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.0000 -0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8618 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0.8618 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8618 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7356 -0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0.8618 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 1.7356 -0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6045 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 2.6045 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H10O2 > 138.166 > 151-10-0 > 1,3-DIMETHOXYBENZENE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 -0.2113 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0.7152 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9850 -0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3792 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 1.4889 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0.8908 -1.5297 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9216 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8068 -1.8224 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3210 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 2.4307 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 1.3210 1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0972 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 3.2069 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 2.0946 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0314 0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 3.0314 1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2069 1.8224 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 9 12 1 0 0 0 0 14 16 1 0 0 0 0 > C14H12O3 > 228.247 > 131-57-7 > 2-HYDROXY-4-METHOXYBENZOPHENONE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 -0.4963 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0.4911 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9980 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9980 -1.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0.9954 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4963 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9987 -1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0.4911 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 1.9961 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9980 1.7333 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5030 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5030 -2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 2.5030 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 2.5030 0.8673 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9987 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5030 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5030 2.6020 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 6 8 1 0 0 0 0 > C12H12O5 > 236.224 > 35086-59-0 > 3',5'-DIACETOXYACETOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.7463 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1878 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 1.5069 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0.9412 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9412 0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3827 -1.3059 0.0000 O 0 0 0 0 0 0 0 0 0 2.4578 -0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 1.8921 1.2939 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8921 0.0012 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7463 1.3059 0.0000 O 0 0 0 0 0 0 0 0 0 2.6528 0.6367 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6528 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 8 11 1 0 0 0 0 > C9H8O3 > 164.161 > 15206-55-0 > METHYL BENZOYLFORMATE $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0 0 3.6130 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 4.2735 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 2.6288 -0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 3.9322 -1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 5.2622 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 3.9588 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 1.9639 -0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 4.9164 -1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 5.5858 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0.9752 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0.3104 -1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0.6560 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6560 -1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3104 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9752 -0.2217 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9639 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6288 -0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6130 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9322 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2735 -1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9164 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2674 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2622 -1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5858 -0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 8 9 1 0 0 0 0 14 15 2 0 0 0 0 23 24 1 0 0 0 0 > C24H22 > 310.439 > 13280-61-0 > 1,4-BIS(2-METHYLSTYRYL)BENZENE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.4422 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0.3762 -0.9919 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3389 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3762 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 1.2753 -0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1793 -0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2094 1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 2.1134 -1.1092 0.0000 C 0 0 0 0 0 0 0 0 0 1.3389 0.4373 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1134 0.6669 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0784 -0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 3.0124 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 2.2453 0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 3.0784 0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 7 10 2 0 0 0 0 13 14 1 0 0 0 0 > C13H12O > 184.238 > 3586-14-9 > 3-PHENOXYTOLUENE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.4424 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0.3837 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3394 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3837 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 1.2807 -0.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0.3251 -1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1728 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2171 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 2.1215 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 1.3394 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1142 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0795 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 3.0135 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 2.2387 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 3.0795 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 8 11 2 0 0 0 0 14 15 1 0 0 0 0 > C14H12O > 196.249 > 643-65-2 > 3-METHYLBENZOPHENONE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.4027 -0.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0.4681 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2543 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4342 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 1.3197 0.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0.4997 -1.4980 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1397 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2227 -1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3197 1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 1.2858 1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 2.2027 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1712 0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 2.1397 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 3.0567 0.0812 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0567 1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 3.0228 1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 9 12 1 0 0 0 0 14 16 2 0 0 0 0 > C15H14O > 210.276 > 1140-14-3 > 2,4-DIMETHYLBENZOPHENONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.2250 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0.2203 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0.3117 1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2240 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 1.2240 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3117 -1.3359 0.0000 N 0 0 0 0 0 0 0 0 0 1.3155 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7728 -0.3924 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6886 1.3359 0.0000 O 0 0 0 0 0 0 0 0 0 1.7728 0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C7H8N2O > 136.153 > 88-68-6 > 2-AMINOBENZAMIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.3478 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0.3477 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0879 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3201 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 1.3201 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0.8701 1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5801 -1.2227 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0302 0.4501 0.0000 O 0 0 0 0 0 0 0 0 0 1.5800 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 2.0302 -1.1577 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 > C7H6FNO > 139.129 > 455-37-8 > 3-FLUOROBENZAMIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.8607 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8607 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7371 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0.8607 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7371 -1.5024 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6087 -0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0.8607 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 1.7371 -0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 2.6087 -0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 1.7371 -1.5024 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 9 1 0 0 0 0 > C7H6N2O3 > 166.136 > 645-09-0 > 3-NITROBENZAMIDE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.8473 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0.0876 -1.1398 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0378 0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6122 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0.8473 -0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2833 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4139 -2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5549 -1.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0.6594 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 1.7977 -0.8126 0.0000 N 0 3 0 0 0 0 0 0 0 -0.4713 1.8016 0.0000 N 0 3 0 0 0 0 0 0 0 2.5549 -0.1558 0.0000 O 0 0 0 0 0 0 0 0 0 1.9858 -1.7965 0.0000 O 0 5 0 0 0 0 0 0 0 -1.4216 2.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0.2756 2.4583 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 6 9 1 0 0 0 0 > C7H5N3O5 > 211.134 > 121-81-3 > 3,5-DINITROBENZAMIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7451 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7561 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2419 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2419 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2569 -0.8654 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2569 0.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0.7474 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0.7474 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 1.2530 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 2.2569 -0.0060 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 9 2 0 0 0 0 > C7H7NO2 > 137.138 > 41911-58-4 > 4-HYDROXYBENZAMIDE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -0.3122 -0.3819 0.0000 C 0 0 0 0 0 0 0 0 0 0.3122 0.3852 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2998 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0.0305 -1.3219 0.0000 O 0 0 0 0 0 0 0 0 0 1.2998 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0305 1.3219 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9311 -1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6596 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 1.6596 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 1.9311 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9323 -0.8434 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6506 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 2.6506 -0.8569 0.0000 C 0 0 0 0 0 0 0 0 0 2.9323 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2887 0.0762 0.0000 C 0 0 0 0 0 0 0 0 0 3.2887 -0.0798 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2762 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 4.2762 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 > C16H14O2 > 238.286 > 3457-48-5 > 4,4'-DIMETHYLBENZIL $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 0.8522 0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0120 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 1.7042 0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0.8714 -0.5139 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8714 0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0385 1.9582 0.0000 O 0 0 0 0 0 0 0 0 0 2.5924 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 1.6850 1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 1.7499 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8449 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7499 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 2.6117 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 1.7765 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7042 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6117 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5924 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 9 12 1 0 0 0 0 15 16 2 0 0 0 0 > C15H14O > 210.276 > 4044-60-4 > 2,5-DIMETHYLBENZOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.3705 -0.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0.2450 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0085 0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3579 -0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 1.2323 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0.9861 0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9831 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 1.6113 -0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6113 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9776 0.0942 0.0000 O 0 0 0 0 0 0 0 0 0 2.6058 0.0314 0.0000 O 0 0 0 0 0 0 0 0 0 2.9776 0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 6 8 1 0 0 0 0 > C10H12O2 > 164.204 > 122-84-9 > 4-METHOXYPHENYLACETONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3168 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0.9551 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0.6685 1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6612 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 1.9452 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0.6083 -1.4068 0.0000 O 0 0 0 0 0 0 0 0 0 1.6513 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3068 0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0081 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 2.2969 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2969 0.7275 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H8N2O2 > 152.153 > 936-02-7 > 2-HYDROXYBENZHYDRAZIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.2155 0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4561 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0662 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 1.1998 -0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4309 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0410 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 1.6668 0.6835 0.0000 F 0 0 0 0 0 0 0 0 0 0.8845 -1.1433 0.0000 F 0 0 0 0 0 0 0 0 0 2.1217 -0.5849 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7294 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1217 -1.2083 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 > C7H6F3N > 161.127 > 98-16-8 > 3-AMINOBENZOTRIFLUORIDE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.6778 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0.9715 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2853 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 1.3712 -1.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0.2805 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 1.9515 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9715 0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6850 0.9776 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9515 -0.2022 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C7H10N2 > 122.17 > 95-80-7 > 2,4-DIAMINOTOLUENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.3455 0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0.5863 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1136 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5285 1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0.7621 -0.6742 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9379 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0060 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 1.7059 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7059 -1.6325 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 > C8H11N > 121.182 > 108-69-0 > 3,5-DIMETHYLANILINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.3707 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0.3707 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1805 0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3239 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 1.3239 -0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0.7534 0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0845 -0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 1.5116 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0845 -1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0.9436 1.6344 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 8 1 0 0 0 0 > C9H12O > 136.194 > 874-63-5 > 3,5-DIMETHYLANISOLE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -1.0018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4937 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4937 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0060 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.4937 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0.4937 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5141 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 1.0018 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0060 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.5141 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 8 2 0 0 0 0 > C8H10O2 > 138.166 > 150-78-7 > HYDROQUINONE DIMETHYL ETHER $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 0.0000 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0.8585 0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8585 0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.7454 0.0000 O 0 0 0 0 0 0 0 0 0 1.7392 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7310 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 2.6033 0.7454 0.0000 O 0 0 0 0 0 0 0 0 0 1.7392 -0.7454 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6033 0.7454 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7310 -0.7454 0.0000 O 0 0 0 0 0 0 0 0 0 3.4785 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4785 0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 > C7H10O5 > 174.153 > 1830-54-2 > DIMETHYL 1,3-ACETONEDICARBOXYLATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3492 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0.3492 -0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3247 -0.0313 0.0000 N 0 3 0 0 0 0 0 0 0 -0.0867 1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 1.3222 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0.1035 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0351 0.6720 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5847 -0.9995 0.0000 O 0 5 0 0 0 0 0 0 0 0.8718 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 1.5775 0.7370 0.0000 C 0 0 0 0 0 0 0 0 0 2.0351 -0.9272 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H6ClNO2 > 171.583 > 83-42-1 > 2-CHLORO-6-NITROTOLUENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.6694 0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0506 -0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3058 1.1052 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6710 0.0265 0.0000 N 0 3 0 0 0 0 0 0 0 0.9342 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0.6765 1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2970 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0418 -0.8957 0.0000 O 0 5 0 0 0 0 0 0 0 1.3050 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 1.5602 -1.2496 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.2970 0.6067 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C6H3Cl2NO2 > 192 > 99-54-7 > 3,4-DICHLORONITROBENZENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.9931 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4466 -0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5429 1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9994 0.2178 0.0000 N 0 3 0 0 0 0 0 0 0 0.5428 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0.4442 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5532 1.0605 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4569 -0.6681 0.0000 O 0 5 0 0 0 0 0 0 0 0.9955 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 1.0942 -1.3398 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.9994 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 2.5532 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 2.4568 1.3398 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 9 1 0 0 0 0 > C7H4ClNO4 > 201.566 > 99-60-5 > 2-CHLORO-4-NITROBENZOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.0028 0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0.8377 -0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0.0568 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8887 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 1.7349 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.9540 1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7348 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 1.7917 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 2.5725 -0.5438 0.0000 N 0 3 0 0 0 0 0 0 0 -2.6322 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 3.4783 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 2.5101 -1.5518 0.0000 O 0 5 0 0 0 0 0 0 0 -2.6918 -1.2224 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4783 0.3194 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 6 8 1 0 0 0 0 > C9H7NO4 > 193.159 > 1772-76-5 > 3-NITROCINNAMIC ACID $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.4490 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0.5406 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9763 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9305 -0.9173 0.0000 O 0 0 0 0 0 0 0 0 0 1.0221 0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 1.0605 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4947 1.6925 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9779 0.7873 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4105 -1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0.4948 1.7191 0.0000 C 0 0 0 0 0 0 0 0 0 2.0236 0.8908 0.0000 O 0 0 0 0 0 0 0 0 0 2.0694 -0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4593 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5051 1.6396 0.0000 O 0 0 0 0 0 0 0 0 0 2.5051 1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 7 10 2 0 0 0 0 > C11H14O4 > 210.23 > 13909-73-4 > 2',3',4'-TRIMETHOXYACETOPHENONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.6128 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3480 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.0951 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5807 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0.6055 -0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0607 -0.9570 0.0000 N 0 3 0 0 0 0 0 0 0 1.0534 1.1569 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2886 0.2540 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8407 1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 1.3134 0.1818 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8007 -1.9346 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0286 -0.6970 0.0000 O 0 5 0 0 0 0 0 0 0 2.2886 -0.0614 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 2 0 0 0 0 > C7H4ClNO4 > 201.566 > 6280-88-2 > 4-CHLORO-2-NITROBENZOIC ACID $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.0036 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8606 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8630 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8606 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7368 -0.4935 0.0000 N 0 0 0 0 0 0 0 0 0 0.8630 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 1.7368 -0.4935 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0036 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C7H8FN > 125.146 > 443-86-7 > 3-FLUORO-2-METHYLANILINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.5657 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.3707 0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7679 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3240 0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 1.1266 -0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0120 -1.6429 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7212 -1.2963 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2773 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1193 1.6429 0.0000 O 0 0 0 0 0 0 0 0 0 0.9244 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 2.0798 -0.0180 0.0000 O 0 0 0 0 0 0 0 0 0 2.2773 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 2 0 0 0 0 > C9H10O3 > 166.177 > 705-15-7 > 2'-HYDROXY-5'-METHOXYACETOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0000 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0.8641 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0.8641 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 1.7306 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7306 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 2.0049 0.0000 O 0 0 0 0 0 0 0 0 0 1.7306 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7306 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 -2.0049 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 > C10H10O2 > 162.188 > 704-00-7 > 1,2-DIACETYLBENZENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.9944 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5779 -0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4093 0.8139 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9985 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0.4069 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0.5779 0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5835 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4150 1.0089 0.0000 O 0 0 0 0 0 0 0 0 0 0.9872 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 1.9912 -0.2865 0.0000 O 0 0 0 0 0 0 0 0 0 2.5835 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 1 0 0 0 0 > C9H10O2 > 150.177 > 100-06-1 > 4'-METHOXYACETOPHENONE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.9983 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4973 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4973 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0051 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0.4973 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0.4973 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0.9959 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.0051 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 > C6H7NO > 109.128 > 123-30-8 > 4-AMINOPHENOL $$$$ -- StrEd -- 21 21 0 0 0 0 0 0 0 0 0 5.1926 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 4.2994 -0.4522 0.0000 C 0 0 0 0 0 0 0 0 0 6.0415 -0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 5.2313 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 3.4506 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 4.2606 -1.4618 0.0000 O 0 0 0 0 0 0 0 0 0 6.9344 -0.0749 0.0000 C 0 0 0 0 0 0 0 0 0 6.1190 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 2.5629 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 6.9899 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 1.7088 0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0.8209 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0111 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9043 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7532 0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6461 -0.1581 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4950 0.3578 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3881 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2313 0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1190 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9899 0.4965 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 10 1 0 0 0 0 > C20H32O > 288.473 > 4497-05-6 > N-TETRADECANOPHENONE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 -0.5833 0.0577 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5127 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0.1988 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4552 1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3140 0.2852 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6442 -1.3043 0.0000 O 0 0 0 0 0 0 0 0 0 1.1249 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0.0641 -1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2531 1.6634 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1762 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2370 -0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8428 -1.9166 0.0000 C 0 0 0 0 0 0 0 0 0 1.9166 -0.7596 0.0000 C 0 0 0 0 0 0 0 0 0 1.2531 0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0382 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 2.8460 -0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 2.1762 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 2.9773 0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 3.6408 -0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 3.9068 0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 3.5094 -1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 4.0382 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 9 10 2 0 0 0 0 17 18 1 0 0 0 0 > C17H18O5 > 302.327 > 50625-53-1 > 2,3,3',4'-TETRAMETHOXYBENZOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3528 -0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3480 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0.0926 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 1.3185 -0.0891 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3186 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0951 1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8658 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 2.0313 -0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5786 -0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0313 0.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0.8705 1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 > C8H10O3 > 154.166 > 5150-42-5 > 2,3-DIMETHOXYPHENOL $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.4863 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4935 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 1.1122 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0.8571 -1.6395 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8571 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1122 -1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 2.1090 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0.7463 1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 1.8465 -1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8465 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1090 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 2.4749 -1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 1.3651 1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4749 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 > C13H12O > 184.238 > 292625-97-9 > 2-METHOXYBIPHENYL $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 1.5379 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 1.0759 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0.9916 0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 2.5465 -0.3177 0.0000 O 0 0 0 0 0 0 0 0 0 0.0769 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 1.6221 -2.1036 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 1.4537 1.3575 0.0000 O 0 0 0 0 0 0 0 0 0 2.9989 0.5584 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4525 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3682 -2.1998 0.0000 N 0 0 0 0 0 0 0 0 0 2.6307 -2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0.9074 2.1998 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4537 -0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0001 0.3177 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9158 -1.4080 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9989 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 7 10 1 0 0 0 0 > C11H15NO5 > 241.244 > 5035-82-5 > METHYL 3,4,5-TRIMETHOXYANTHRANILATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7221 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2649 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1685 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7259 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0.7221 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8136 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0.8184 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2771 -0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1736 1.3408 0.0000 O 0 0 0 0 0 0 0 0 0 1.2734 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 2.2771 0.2118 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 10 2 0 0 0 0 > C7H6ClNO2 > 171.583 > 89-77-0 > 2-AMINO-4-CHLOROBENZOIC ACID $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -1.0205 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5103 -0.4552 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0409 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0.5103 1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1660 -1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5511 -0.4552 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5511 1.3121 0.0000 O 0 0 0 0 0 0 0 0 0 1.0205 2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 1.0205 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8170 -2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8695 -1.1129 0.0000 O 0 0 0 0 0 0 0 0 0 2.0409 2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 2.0409 0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 2.5511 1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 > C11H11NO3 > 205.213 > 5469-45-4 > ALPHA-ACETAMIDOCINNAMIC ACID $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 0.2456 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 1.2491 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2456 0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2456 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 1.7510 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 1.7510 0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2571 0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2571 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 2.7546 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 2.7546 0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7589 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 3.2642 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7624 0.0106 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2642 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2642 0.8610 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 > C14H12O > 196.249 > 92-91-1 > 4-ACETYLBIPHENYL $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 0.9028 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.0843 0.5729 0.0000 C 0 0 0 0 0 0 0 0 0 1.8175 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0.8113 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8113 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0.1733 1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 2.6361 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 1.9090 1.4155 0.0000 C 0 0 0 0 0 0 0 0 0 1.6346 -1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6346 0.7295 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9028 -0.8354 0.0000 C 0 0 0 0 0 0 0 0 0 2.5446 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5446 0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8175 -1.2519 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6361 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 9 12 1 0 0 0 0 14 15 1 0 0 0 0 > C14H12O > 196.249 > 131-58-8 > 2-METHYLBENZOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.8489 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0663 -0.6165 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7140 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7880 -0.3612 0.0000 N 0 3 0 0 0 0 0 0 0 0.8561 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0.2107 1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5803 0.2432 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9325 -1.3582 0.0000 O 0 5 0 0 0 0 0 0 0 1.0006 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 1.6483 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 2.5803 -0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 6 9 1 0 0 0 0 > C7H5NO3 > 151.122 > 99-61-6 > 3-NITROBENZALDEHYDE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0 0 0.0048 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8620 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0.8693 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0.0048 -1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7336 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8620 1.2497 0.0000 O 0 0 0 0 0 0 0 0 0 0.8693 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 1.7336 -0.2480 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 > C6H10O2 > 114.144 > 815-57-6 > 3-METHYL-2,4-PENTANEDIONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3984 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2805 0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0.3984 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3204 -0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 0.6319 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0869 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 1.3228 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4311 -1.4901 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1293 0.0915 0.0000 O 0 5 0 0 0 0 0 0 0 1.4335 0.6885 0.0000 C 0 0 0 0 0 0 0 0 0 2.1293 -0.9003 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C6H7N3O2 > 153.141 > 5307-14-2 > 2-NITRO-P-PHENYLENEDIAMINE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -1.9935 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9871 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0127 -0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1427 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9950 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5851 -0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3948 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0.3948 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1845 -1.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0.5851 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0.9871 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 1.1845 1.6143 0.0000 O 0 0 0 0 0 0 0 0 0 1.9935 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 2.1427 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 2.9950 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 2.0127 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 13 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 10 11 1 0 0 0 0 > C14H22O2 > 222.327 > 88-58-4 > 2,5-DI-TERT-BUTYLHYDROQUINONE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 -0.9872 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0120 -0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2592 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6830 -1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0.6742 -0.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0.2455 -1.8780 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5586 0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2488 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9077 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5618 -0.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0.4021 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 1.6445 -0.4406 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8307 1.9695 0.0000 C 0 0 0 0 0 0 0 0 0 2.1381 0.4213 0.0000 C 0 0 0 0 0 0 0 0 0 1.3122 -1.3916 0.0000 C 0 0 0 0 0 0 0 0 0 2.5618 -0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7986 2.2175 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 7 11 1 0 0 0 0 > C15H22O2 > 234.338 > 1620-98-0 > 3,5-DI-TERT-BUTYL-4-HYDROXYBENZALDEHYDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -2.0118 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9974 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2720 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0021 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9203 -0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4939 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4939 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0.4939 -0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0.4939 0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0.9974 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 2.0118 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 2.2720 0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 1.9203 -0.9782 0.0000 C 0 0 0 0 0 0 0 0 0 3.0021 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 10 1 0 0 0 0 > C14H22 > 190.329 > 1012-72-2 > 1,4-DI-TERT-BUTYLBENZENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.3454 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3526 -0.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0.0854 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 1.3228 -0.2527 0.0000 N 0 3 0 0 0 0 0 0 0 -1.3228 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8726 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 2.0305 0.4454 0.0000 O 0 0 0 0 0 0 0 0 0 1.5827 -1.2229 0.0000 O 0 5 0 0 0 0 0 0 0 -1.5828 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0305 -1.1650 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 > C6H6N2O2 > 138.126 > 99-09-2 > 3-NITROANILINE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.0036 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8632 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0.8632 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8632 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7372 -1.0004 0.0000 N 0 0 0 0 0 0 0 0 0 0.8632 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 1.7372 -1.0004 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0036 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 > C6H7NO > 109.128 > 591-27-5 > 3-AMINOPHENOL $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.5116 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0061 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0061 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 1.5060 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9956 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0.4900 1.7359 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0076 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0.4779 -1.7359 0.0000 F 0 0 0 0 0 0 0 0 0 2.0116 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5133 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4820 1.7359 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5036 -1.7359 0.0000 F 0 0 0 0 0 0 0 0 0 2.5075 1.7238 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5075 -0.0025 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 3 0 0 0 0 10 14 1 0 0 0 0 7 10 2 0 0 0 0 > C8H2F5N > 207.103 > 653-30-5 > 2,3,4,5,6-PENTAFLUOROPHENYLACETONITRILE $$$$ -- StrEd -- 15 16 0 0 1 0 0 0 0 0 0 -0.3353 -0.4753 0.0000 C 0 0 2 0 0 0 0 0 0 0.6511 -0.3918 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9907 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8477 -1.3334 0.0000 C 0 0 0 0 0 0 0 0 0 1.0742 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 1.2320 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9145 -0.1118 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8309 -1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 2.0783 0.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0.5020 1.3334 0.0000 O 0 0 0 0 0 0 0 0 0 2.2272 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7755 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 2.6504 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6545 -0.0760 0.0000 O 0 0 0 0 0 0 0 0 0 3.6545 -0.1237 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 1 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 > C9H12N2O4 > 212.205 > 5983-09-5 > 2',3'-DIDEOXYURIDINE $$$$ -- StrEd -- 31 31 0 0 1 0 0 0 0 0 0 0.1758 -0.5806 0.0000 C 0 0 2 0 0 0 0 0 0 1.1612 -0.6011 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3517 -1.4148 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2617 0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 1.6479 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 1.7132 0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4271 -1.3821 0.0000 O 0 0 0 0 0 0 0 0 0 0.1062 -2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2594 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 1.0835 -2.3510 0.0000 C 0 0 0 0 0 0 0 0 0 2.6413 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 1.2390 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3144 -0.9118 0.0000 C 0 0 2 0 0 0 0 0 0 3.0953 -2.4369 0.0000 O 0 0 0 0 0 0 0 0 0 3.1812 -0.7115 0.0000 O 0 0 0 0 0 0 0 0 0 1.7869 1.9627 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3470 0.0737 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1484 -1.4474 0.0000 C 0 0 1 0 0 0 0 0 0 4.0930 -2.4575 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2139 0.5440 0.0000 C 0 0 1 0 0 0 0 0 0 -4.0276 -0.9773 0.0000 C 0 0 2 0 0 0 0 0 0 -3.1198 -2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0766 0.0206 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2630 1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8863 -1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9517 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4166 2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 4.0930 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 4.9517 2.4575 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.2384 2.4248 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.1134 0.9528 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 1 0 0 0 23 26 1 6 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 8 10 1 0 0 0 0 21 23 1 0 0 0 0 > C18H25Cl3O10 > 507.75 > 19351-63-4 > SECOLOGANIN $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.8437 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0387 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0.0902 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6068 0.9820 0.0000 N 0 3 0 0 0 0 0 0 0 -0.2780 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9846 -0.9820 0.0000 N 0 3 0 0 0 0 0 0 0 0.8437 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4166 1.9642 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5574 0.6475 0.0000 O 0 5 0 0 0 0 0 0 0 0.6559 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1796 -1.9642 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7452 -0.3249 0.0000 O 0 5 0 0 0 0 0 0 0 1.7944 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 2.7452 0.6403 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 3 0 0 0 0 7 10 2 0 0 0 0 > C7H3N3O4 > 193.119 > 4248-33-3 > 3,4-DINITROBENZONITRILE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0 0 0.0048 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0.8614 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8614 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0.0048 -1.2489 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8614 1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 1.7350 -0.2478 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.7350 -0.2478 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8614 1.2489 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 > C4H6Br2O2 > 245.898 > 600-30-6 > 2,3-DIBROMOBUTYRIC ACID $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 1.2953 0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0.4845 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 2.1086 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 1.2953 1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0.7907 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4619 -0.0188 0.0000 N 0 0 0 0 0 0 0 0 0 1.7948 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 3.0625 -0.0188 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2642 -0.5309 0.0000 S 0 0 0 0 0 0 0 0 0 -2.9445 -1.2690 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5889 -1.2690 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4710 0.0716 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0625 0.0716 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 2 0 0 0 0 5 7 1 0 0 0 0 > C3H8N4O5S > 212.186 > 3,4-DIAMINO-5-HYDROXYPYRAZOLE SULFATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.8316 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0.7710 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 1.7266 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8894 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1156 1.4443 0.0000 C 0 0 0 0 0 0 0 0 0 2.5665 0.0977 0.0000 O 0 0 0 0 0 0 0 0 0 1.7926 -1.4443 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9528 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7266 -0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 3.4697 -0.3346 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6298 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4697 -0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 9 2 0 0 0 0 > C10H12O3 > 180.203 > 108593-47-1 > METHYL 3-ETHOXYBENZOATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.1617 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 1.1484 -0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1617 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4824 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 1.8008 0.0931 0.0000 O 0 0 0 0 0 0 0 0 0 1.4802 -1.6007 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1484 0.6551 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4664 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 2.7931 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8008 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4802 1.6007 0.0000 N 0 0 0 0 0 0 0 0 0 3.4535 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7931 0.0740 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4535 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 8 10 1 0 0 0 0 > C10H13NO3 > 195.218 > 16357-44-1 > ETHYL 3-AMINO-4-METHOXYBENZOATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.0834 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0879 -0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0.5009 -0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0.2922 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6881 0.5152 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4793 -1.1989 0.0000 O 0 0 0 0 0 0 0 0 0 1.5003 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 1.2915 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6795 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 1.8916 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2874 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 2.8882 0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 3.2874 1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 8 10 1 0 0 0 0 > C11H12O2 > 176.215 > 2715-43-7 > 4-VINYL-BENZOIC ACID ETHYL ESTER $$$$ -- StrEd -- 38 45 0 0 0 0 0 0 0 0 0 0.0018 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0123 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8591 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0.8732 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8732 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0.8416 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7306 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8450 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 1.7340 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0.8732 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7306 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8591 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 1.7165 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.8416 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5913 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0.0158 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7024 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 2.6055 1.0068 0.0000 C 0 0 0 0 0 0 0 0 0 1.7340 2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6054 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0123 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7165 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 2.5774 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 1.7024 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5738 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4522 0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0.0158 3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7024 3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 2.6055 2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 3.4662 0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 1.7340 3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6054 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4662 -0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0123 -3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7024 -3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 2.5633 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 3.4347 -0.5183 0.0000 O 0 0 0 0 0 0 0 0 0 1.7024 -3.5120 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 14 21 1 0 0 0 0 17 25 2 0 0 0 0 19 29 2 0 0 0 0 22 32 2 0 0 0 0 24 36 2 0 0 0 0 > C30H16O8 > 504.45 > 548-04-9 > HYPERICIN $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.8614 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0070 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0.8614 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 1.7299 -0.4979 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8614 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0070 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 2.6055 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8614 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7301 -0.4979 0.0000 O 0 0 0 0 0 0 0 0 0 3.4811 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5985 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 3.4811 -1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 4.3497 -0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4741 -0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4741 -1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3497 -0.0070 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 8 2 0 0 0 0 > C10H10O6 > 226.186 > 102-39-6 > RESORCINOL-O,O'-DIACETIC ACID $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 -1.2775 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2775 -0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4119 0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1431 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4119 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1431 -1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0.4472 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0087 0.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0.4472 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4119 -2.1061 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0087 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 1.3901 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9548 0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 2.2076 0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 1.4673 1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 3.1181 0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 2.3619 2.1061 0.0000 C 0 0 0 0 0 0 0 0 0 3.1985 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 3.9548 0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 17 18 1 0 0 0 0 > C15H10O4 > 254.242 > 108238-40-0 > 7,3'-DIHYDROXYFLAVONE $$$$ -- StrEd -- 34 38 0 0 1 0 0 0 0 0 0 1.2882 -0.2871 0.0000 C 0 0 1 0 0 0 0 0 0 1.2725 0.7190 0.0000 C 0 0 2 0 0 0 0 0 0 0.4273 -0.7916 0.0000 C 0 0 2 0 0 0 0 0 0 2.1493 -0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 1.3482 -1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 2.1209 1.2237 0.0000 C 0 0 1 0 0 0 0 0 0 0.4146 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 1.2283 1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4432 -0.2871 0.0000 C 0 0 1 0 0 0 0 0 0 0.4273 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 2.9977 -0.2429 0.0000 C 0 0 0 0 0 0 0 0 0 2.9977 0.7317 0.0000 C 0 0 1 0 0 0 0 0 0 2.1334 2.2203 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4432 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3072 -0.7916 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4148 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4274 -2.3085 0.0000 C 0 0 0 0 0 0 0 0 0 3.8586 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 3.8428 0.1387 0.0000 C 0 0 0 0 0 0 0 0 0 2.9692 2.7375 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 -1.8039 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1682 -0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 3.8743 2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 3.5905 3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 2.0609 3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1525 -2.3085 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2630 -3.0339 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0418 -0.7916 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0292 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1525 -3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8743 -2.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0.4714 0.1387 0.0000 H 0 0 0 0 0 0 0 0 0 2.1776 0.3469 0.0000 H 0 0 0 0 0 0 0 0 0 -1.3356 0.2429 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 1 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 1 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 1 0 0 0 22 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 1 0 0 0 29 31 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 17 21 1 0 0 0 0 20 23 1 0 0 0 0 28 29 1 0 0 0 0 3 32 1 6 0 0 0 6 33 1 1 0 0 0 15 34 1 6 0 0 0 > C30H50O > 426.73 > 559-74-0 > FRIEDELIN $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0036 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8606 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0.8654 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8606 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7320 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0.8654 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 1.7320 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7320 1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 1.7320 1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 > C8H10O3 > 154.166 > 4463-02-9 > 2,4,6-TRIHYDROXY-1,3-DIMETHYL BENZENE $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 -1.7334 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8631 0.5147 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5931 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7404 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8490 1.5158 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4632 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5931 1.5335 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6177 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8737 -1.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0.8596 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4809 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 1.7263 -0.0195 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3582 -1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 2.6143 0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 1.7263 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 3.4809 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 2.5894 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 3.4668 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 4.3582 0.4510 0.0000 O 0 0 0 0 0 0 0 0 0 4.3334 -1.5335 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 9 12 1 0 0 0 0 18 19 1 0 0 0 0 > C15H12O6 > 288.257 > 14917-41-0 > 2',4',6',3,4-PENTAHYDROXYCHALCONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.1295 0.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0.4854 -0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0.7624 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8438 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 1.4740 -0.3837 0.0000 C 0 0 0 0 0 0 0 0 0 1.7535 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4817 0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 2.1119 0.3838 0.0000 C 0 0 0 0 0 0 0 0 0 1.8324 -1.3139 0.0000 O 0 0 0 0 0 0 0 0 0 2.3915 2.0942 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.4703 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 3.1031 0.2287 0.0000 O 0 0 0 0 0 0 0 0 0 1.1995 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1031 -0.5134 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8286 1.1844 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 6 8 1 0 0 0 0 > C10H9BrO4 > 273.083 > 6948-33-0 > 3-BROMO-4-HYDROXY-5-METHOXYCINNAMIC ACID $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 1.7324 0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 2.6154 -0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0.8778 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 1.7075 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 3.4701 0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0053 -0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 2.5586 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 3.4453 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 4.3532 -0.3919 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8457 -0.5445 0.0000 C 0 0 0 0 0 0 0 0 0 4.3035 1.5941 0.0000 O 0 0 0 0 0 0 0 0 0 4.3851 -1.3955 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7252 -0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8139 -1.5445 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5836 -0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7572 0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4665 -0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5586 -1.5941 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6402 1.4027 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4984 0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3851 1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 20 21 1 0 0 0 0 7 8 1 0 0 0 0 19 20 1 0 0 0 0 > C16H14O5 > 286.284 > 34000-39-0 > HOMOBUTEIN $$$$ -- StrEd -- 14 13 0 0 0 0 0 0 0 0 0 1.6538 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0.9756 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 2.6333 -0.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0.0040 -0.0515 0.0000 C 0 0 0 0 0 0 0 0 0 3.3074 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6742 0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 4.2831 -0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6419 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 4.9613 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 4.5924 0.0636 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3280 1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2798 0.9201 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9817 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9613 1.3842 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 > C12H22O2 > 198.305 > 65423-25-8 > 11-DODECENOIC ACID $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 1.2316 0.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0.2893 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 1.9971 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 1.4008 -0.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0.1226 1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4636 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 1.8303 1.7963 0.0000 C 0 0 0 0 0 0 0 0 0 2.3431 -1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0.8880 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4034 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 3.1187 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 2.5149 -2.1397 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1789 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0020 -1.3971 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1187 -0.0758 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 9 1 0 0 0 0 > C11H10O4 > 206.198 > 16189-10-9 > 2-ACETOXYCINNAMIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -1.4955 0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1102 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8768 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4915 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1140 -1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0.1141 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1023 -0.6514 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8690 1.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0.4915 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 1.4876 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 2.1062 0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 3.1023 0.2398 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H9ClO2 > 184.622 > 20849-78-9 > 4-(2-CHLOROETHYL)BENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -1.5050 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9932 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0030 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5069 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0231 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0.0085 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0065 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0065 0.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0.5082 0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 1.5100 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 2.0048 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 3.0065 0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C10H12O2 > 164.204 > 2438-05-3 > 4-N-PROPYLBENZOIC ACID $$$$ -- StrEd -- 23 24 0 0 0 0 0 0 0 0 0 -1.0860 -1.0311 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4585 -0.2835 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8731 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2059 -1.3922 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3667 -0.0072 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7419 -0.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0.4231 -0.6812 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7419 0.9182 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3117 -0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5542 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 1.3512 -0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0.1213 0.2130 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9253 1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 1.9887 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 1.6531 -1.7786 0.0000 O 0 0 0 0 0 0 0 0 0 2.9196 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 1.6897 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 3.5542 0.3455 0.0000 C 0 0 0 0 0 0 0 0 0 2.3215 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 3.2552 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0310 1.9901 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.6276 0.7912 0.0000 H 0 0 0 0 0 0 0 0 0 -2.6516 -1.9901 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 6 8 1 0 0 0 0 9 10 1 0 0 0 0 19 20 2 0 0 0 0 5 22 1 6 0 0 0 6 23 1 1 0 0 0 > C16H22BrNO3 > 356.26 > 51-56-9 > HOMATROPINE HYDROBROMIDE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 0.3490 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3491 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0.0866 -1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 1.3192 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3192 -0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8690 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 1.5791 0.7281 0.0000 O 0 0 0 0 0 0 0 0 0 2.0293 -0.9449 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5792 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0293 0.6632 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0096 1.7224 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 > C7H8ClNO2 > 173.599 > 15151-51-6 > 3-AMINOBENZOIC ACID HYDROCHLORIDE $$$$ -- StrEd -- 9 7 0 0 0 0 0 0 0 0 0 0.0097 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0.8714 0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8642 0.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0.0097 -1.2530 0.0000 O 0 0 0 0 0 0 0 0 0 1.7452 -0.2443 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7404 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 2.6166 0.2419 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6166 0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0.0097 1.2530 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 > C4H11ClN2O2 > 154.596 > 637-80-9 > ETHYL HYDRAZINOACETATE HYDROCHLORIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7112 -0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5693 0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0.0662 -0.7402 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6451 -0.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0.3526 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3562 1.4838 0.0000 F 0 0 0 0 0 0 0 0 0 1.0001 -0.3622 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7871 -1.4838 0.0000 N 0 0 0 0 0 0 0 0 0 1.1421 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 1.7871 -0.9880 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 > C6H6F2N2 > 144.124 > 97108-50-4 > 2,5-DIFLUOROPHENYLHYDRAZINE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 0.5826 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.5826 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 1.4486 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2834 -0.5001 0.0000 N 0 0 0 0 0 0 0 0 0 1.4486 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2834 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 2.3146 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2834 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 2.3146 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 3.1807 -0.5001 0.0000 F 0 0 0 0 0 0 0 0 0 -3.1807 0.6640 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 > C6H7ClF2N2 > 180.585 > 175135-73-6 > 2,5-DIFLUOROPHENYLHYDRAZINE HYDROCHLORIDE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 -0.5816 -0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0.1505 0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3672 -1.3582 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5351 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 1.1090 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.5816 -1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2793 -0.7466 0.0000 N 0 0 0 0 0 0 0 0 0 1.3233 -0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 1.8507 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 2.2793 -1.2932 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0109 1.6640 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 2 0 0 0 0 > C7H10BrNO2 > 220.066 > 16290-26-9 > 3,4-DIHYDROXYBENZYLAMINE HYDROBROMIDE $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0 0 -0.6827 -0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0542 0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3046 -1.2883 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6772 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0.9259 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0.6779 -1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2937 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 1.2943 -0.6429 0.0000 C 0 0 0 0 0 0 0 0 0 2.2937 -0.7874 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0108 1.4304 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 6 8 2 0 0 0 0 > C7H9BrClN > 222.512 > 26177-44-6 > 4-BROMOBENZYLAMINE HYDROCHLORIDE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 0.9918 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0.4069 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0.5754 0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 1.9958 -0.5982 0.0000 N 0 3 0 0 0 0 0 0 0 -0.5826 -1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4142 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 2.4123 -1.5107 0.0000 O 0 0 0 0 0 0 0 0 0 2.5833 0.2058 0.0000 O 0 5 0 0 0 0 0 0 0 -0.9992 -0.3046 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9982 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5833 -1.0220 0.0000 N 0 0 0 0 0 0 0 0 0 0.0120 1.5107 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 1 0 0 0 0 > C7H9ClN2O2 > 188.613 > 18600-42-5 > 4-NITROBENZYLAMINE HYDROCHLORIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.2216 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0.2263 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0.3130 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2257 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 1.2233 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3130 -1.3352 0.0000 F 0 0 0 0 0 0 0 0 0 1.3147 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7723 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6880 1.3352 0.0000 O 0 0 0 0 0 0 0 0 0 1.7723 0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C8H9FO > 140.157 > 445-26-1 > 1-(2-FLUOROPHENYL)ETHANOL $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.3480 -0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0.3479 -0.7067 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0879 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3185 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 1.3208 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0.8681 1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5809 -1.2221 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0336 0.4443 0.0000 O 0 0 0 0 0 0 0 0 0 1.5833 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 2.0336 -1.1619 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 > C8H9FO > 140.157 > 402-63-1 > 1-(3-FLUOROPHENYL)ETHANOL $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 -0.7102 -0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1517 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2745 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7214 -0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0.8354 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5923 0.8414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7102 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2799 -1.6359 0.0000 N 0 0 0 0 0 0 0 0 0 1.2736 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 2.2799 -1.0894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0047 1.8501 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 9 2 0 0 0 0 > C6H7Cl3N2 > 213.493 > 19763-90-7 > 2,4-DICHLOROPHENYLHYDRAZINE HYDROCHLORIDE $$$$ -- StrEd -- 29 28 0 0 0 0 0 0 0 0 0 3.7532 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 4.5575 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 3.8635 -0.8884 0.0000 C 0 0 0 0 0 0 0 0 0 2.8227 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 5.4773 0.2839 0.0000 C 0 0 0 0 0 0 0 0 0 4.7728 -1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 2.0184 -0.0790 0.0000 O 0 0 0 0 0 0 0 0 0 2.7177 1.4930 0.0000 O 0 0 0 0 0 0 0 0 0 5.5876 -0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 6.2868 0.8779 0.0000 O 0 0 0 0 0 0 0 0 0 4.8831 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 1.0880 0.3050 0.0000 C 0 0 0 0 0 0 0 0 0 6.5076 -1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 6.1762 1.8765 0.0000 C 0 0 0 0 0 0 0 0 0 4.0790 -2.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0.2891 -0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 6.6231 -2.0973 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6149 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4246 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3444 -0.0578 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1538 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0790 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8831 -0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8082 -0.4310 0.0000 N 0 0 0 0 0 0 0 0 0 -5.9188 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6231 -1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1041 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5076 -2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.8805 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 6 9 2 0 0 0 0 > C22H38ClNO5 > 432 > 53464-72-5 > 3,4,5-TRIMETHOXYBENZOIC ACID 8-DIETHYLAMINO-N-OCTYL ESTER HYDROCHLORIDE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 0.4755 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4755 0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0.7234 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 0.8329 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1977 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7235 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -1.5262 0.0000 C 0 0 0 0 0 0 0 0 0 1.6863 -1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 2.1605 0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0.9497 1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9497 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1606 -0.0216 0.0000 N 0 3 0 0 0 0 0 0 0 -0.0181 2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 2.4085 -0.4020 0.0000 O 0 0 0 0 0 0 0 0 0 1.9342 -2.0799 0.0000 O 0 0 0 0 0 0 0 0 0 2.8828 1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8828 -0.7077 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4085 0.9558 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 7 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 > C12H5NO5 > 243.175 > 34087-02-0 > 4-NITRO-1,8-NAPHTHALIC ANHYDRIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.5548 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3647 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.1794 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5083 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0.5622 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1279 1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 1.1303 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0084 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2715 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1.3254 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0.7524 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 1.8911 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 2.2715 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 2 0 0 0 0 > C12H18O > 178.274 > 484-66-2 > 2,3,4,5,6-PENTAMETHYLBENZYL ALCOHOL $$$$ -- StrEd -- 11 9 0 0 0 0 0 0 0 0 0 1.3181 -0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0.3898 -0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 2.1122 0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 1.4476 -1.5722 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3873 -0.8002 0.0000 C 0 0 0 0 0 0 0 0 0 3.0430 -0.3556 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3181 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1098 -1.0249 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4452 0.5705 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0430 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0.0086 1.5722 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 > C6H12ClNO3 > 181.619 > 79416-27-6 > 5-AMINOLEVULINIC ACID METHYL ESTER HYDROCHLORIDE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 0.6800 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2828 -0.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0.9664 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 1.3756 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9736 -0.7594 0.0000 S 0 0 0 0 0 0 0 0 0 1.9412 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 2.3504 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9485 -0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 2.6369 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2325 0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6369 -1.2528 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0060 1.4599 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 7 9 1 0 0 0 0 > C8H11ClN2S > 202.708 > 538-28-3 > 2-BENZYL-2-THIOPSEUDOUREA HYDROCHLORIDE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 -1.2950 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2950 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1593 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1593 -0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0.4308 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 2.2483 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0234 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0.4308 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0234 -0.2648 0.0000 C 0 0 0 0 0 0 0 0 0 1.2950 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 2.1593 0.7582 0.0000 O 0 0 0 0 0 0 0 0 0 1.2950 2.2483 0.0000 O 0 0 0 0 0 0 0 0 0 2.1593 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 3.0234 -0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 1.2950 -0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 3.0234 -1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 1.2950 -1.7524 0.0000 C 0 0 0 0 0 0 0 0 0 2.1593 -2.2483 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 19 20 2 0 0 0 0 > C17H12O3 > 264.28 > 132-54-7 > PHENYL 1-HYDROXY-2-NAPHTHOATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.6415 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 1.1036 -1.4082 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3406 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 1.1879 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0.3935 -2.1230 0.0000 N 0 0 0 0 0 0 0 0 0 2.1049 -1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4898 -1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0483 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 2.1915 0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 2.6513 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0159 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 2.7355 1.1144 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7355 0.4645 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0084 2.1230 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C10H13ClN2O > 212.679 > 153-98-0 > SEROTONIN HYDROCHLORIDE $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0 0 -0.5104 -0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7824 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3482 0.4069 0.0000 N 0 0 0 0 0 0 0 0 0 0.4165 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7912 -1.1388 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1379 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 1.1918 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 1.0232 -1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 2.1379 -0.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0.0097 1.4181 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 5 6 1 0 0 0 0 > C5H7ClN2O2 > 162.576 > 3251-69-2 > 4-IMIDAZOLEACETIC ACID HYDROCHLORIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.7115 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5694 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0.0590 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6481 -0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0.3503 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3544 1.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0.9932 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7901 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 1.1376 0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 1.7901 -0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H8O3 > 140.139 > 824-46-4 > 2-METHOXYHYDROQUINONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4528 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4504 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 1.2720 -0.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0.5343 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2720 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 2.1876 -0.3035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2678 1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1807 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1827 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 2.2739 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 3.0093 -0.8834 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2739 -1.4189 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0093 0.1505 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 7 8 2 0 0 0 0 > C9H9NO3 > 179.175 > 587-48-4 > 3-ACETAMIDOBENZOIC ACID $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -0.2719 1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0.7328 1.7342 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7695 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7695 2.5944 0.0000 C 0 0 0 0 0 0 0 0 0 1.2304 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7741 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7741 2.5944 0.0000 C 0 0 0 0 0 0 0 0 0 2.2350 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0.7328 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2687 1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 2.7296 0.0077 0.0000 C 0 0 0 0 0 0 0 0 0 1.2304 -0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2733 1.7342 0.0000 C 0 0 0 0 0 0 0 0 0 2.2350 -0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7710 2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7710 0.8710 0.0000 O 0 0 0 0 0 0 0 0 0 2.7511 -1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 2.2565 -2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 3.7710 -1.7311 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 > C14H10O5 > 258.23 > 2215-89-6 > 4,4'-DICARBOXYDIPHENYL ETHER $$$$ -- StrEd -- 5 3 0 0 0 0 0 0 0 0 0 0.5044 0.2347 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3647 0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 1.3686 0.7571 0.0000 N 0 0 0 0 0 0 0 0 0 0.5236 -0.7571 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3686 -0.7571 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 > C2H7ClN2 > 94.544 > 124-42-5 > ACETAMIDINE HYDROCHLORIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4308 -0.4567 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0.4406 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3047 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0.4308 1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2949 1.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0.4406 -1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3047 -1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0.4406 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 -2.4859 0.0000 C 0 0 0 0 0 0 0 0 0 1.3047 -2.4760 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2825 2.4859 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 8 10 2 0 0 0 0 > C9H9BrO2 > 229.073 > 24398-88-7 > ETHYL 3-BROMOBENZOATE $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0 0 -0.1385 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0.1458 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0.5240 -1.4574 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1214 -0.9372 0.0000 C 0 0 0 0 0 0 0 0 0 1.1286 0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 1.5116 -1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8055 -0.2024 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.8055 -0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 1.4574 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 > C6H7Cl2N > 164.034 > 6959-47-3 > 2-(CHLOROMETHYL)PYRIDINE HYDROCHLORIDE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 -0.1577 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0.1577 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0.4756 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1450 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 1.1475 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 1.4653 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7977 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 1.7977 -0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7850 -0.7104 0.0000 N 0 0 0 0 0 0 0 0 0 2.7850 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0109 1.4401 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H12ClNO > 173.642 > 60-19-5 > TYRAMINE HYDROCHLORIDE $$$$ -- StrEd -- 28 30 0 0 0 0 0 0 0 0 0 -2.2439 -1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2439 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3679 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1009 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3679 -2.5243 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1009 -2.5243 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5110 -1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3679 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9614 -1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5110 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3679 -3.5119 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9614 -2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5110 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5110 -4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5110 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0.3306 2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 1.1872 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0.3306 3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 2.0441 2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 1.1872 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 1.1872 3.9267 0.0000 C 0 0 0 0 0 0 0 0 0 2.0441 3.4350 0.0000 N 0 3 0 0 0 0 0 0 0 2.9086 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 2.0441 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 3.1660 3.2775 0.0000 C 0 0 0 0 0 0 0 0 0 2.9086 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 3.9614 4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 2.9202 -1.3870 0.0000 I 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 7 10 2 0 0 0 0 9 12 1 0 0 0 0 21 22 1 0 0 0 0 24 26 1 0 0 0 0 > C25H25IN2 > 480.39 > 4727-50-8 > 1,1'-DIETHYL-4,4'-CARBOCYANINE IODIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.2431 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.2407 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0.2407 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2517 -0.0072 0.0000 N 0 3 0 0 0 0 0 0 0 1.2494 0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 1.2494 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7525 0.8594 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7525 -0.8618 0.0000 O 0 5 0 0 0 0 0 0 0 1.7525 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1.7525 1.7332 0.0000 F 0 0 0 0 0 0 0 0 0 1.7525 -1.7332 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 9 2 0 0 0 0 > C6H3F2NO2 > 159.092 > 2265-94-3 > 3,5-DIFLUORONITROBENZENE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 0.3368 0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 1.3158 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3368 1.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0.0570 -0.4727 0.0000 O 0 0 0 0 0 0 0 0 0 2.0049 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 1.5955 1.6746 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3158 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0570 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0.7486 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 2.9814 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 2.5721 1.9155 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0049 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5955 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0.4688 -2.1615 0.0000 C 0 0 0 0 0 0 0 0 0 3.2637 1.1851 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9814 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5721 -0.2189 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2637 0.4883 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 11 15 1 0 0 0 0 17 18 1 0 0 0 0 > C16H16O2 > 240.302 > 574-09-4 > BENZOIN ETHYL ETHER $$$$ -- StrEd -- 11 9 0 0 0 0 0 0 0 0 0 -1.7826 -0.3276 0.0000 N 0 3 0 0 0 0 0 0 0 -0.9082 0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4813 0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5656 -0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2166 -1.1635 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0410 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0.8238 0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 1.6911 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 1.6718 -1.3851 0.0000 N 0 0 0 0 0 0 0 0 0 2.5656 0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0.0120 1.3851 0.0000 Cl 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 > C6H15ClN2O2 > 182.65 > 51-83-2 > CARBACHOL $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.7199 0.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0.2720 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0.1758 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 1.7311 0.4418 0.0000 N 0 3 0 0 0 0 0 0 0 -0.7199 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0.8186 -1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8114 1.1689 0.0000 N 0 0 0 0 0 0 0 0 0 2.1813 1.3398 0.0000 O 0 0 0 0 0 0 0 0 0 2.2776 -0.3889 0.0000 O 0 5 0 0 0 0 0 0 0 -1.2664 0.2732 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2776 0.2130 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 10 2 0 0 0 0 > C6H7N3O2 > 153.141 > 21901-40-6 > 2-AMINO-4-METHYL-5-NITROPYRIDINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.1878 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0.4093 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0.1878 -0.9149 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1846 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 1.4061 0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0.0193 1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 1.1846 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4021 -1.7167 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7937 -0.6693 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5699 1.0449 0.0000 O 0 0 0 0 0 0 0 0 0 1.7937 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7906 -0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 2.7906 -0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 7 11 1 0 0 0 0 > C9H10O4 > 182.176 > 16846-10-9 > METHYL 2,6-DIHYDROXY-4-METHYLBENZOATE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.1420 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8497 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0.4598 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0.8040 -0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1483 1.0507 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4516 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3371 1.6285 0.0000 N 0 0 0 0 0 0 0 0 0 1.4444 1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 1.7886 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1063 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0448 -1.6285 0.0000 O 0 0 0 0 0 0 0 0 0 2.1063 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 2 0 0 0 0 5 7 1 0 0 0 0 9 12 1 0 0 0 0 > C10H9NO > 159.188 > 5416-80-8 > 2-METHYLINDOLE-3-CARBOXALDEHYDE $$$$ -- StrEd -- 31 33 0 0 0 0 0 0 0 0 0 -0.1028 0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3326 -0.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0.8398 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8329 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2855 -0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0.3874 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 1.5701 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 1.0695 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7928 0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6068 2.2367 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5219 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0.1543 -2.0517 0.0000 C 0 0 0 0 0 0 0 0 0 2.5299 0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 2.0226 2.1270 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5299 1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3404 2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7885 -2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4853 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 2.7595 1.4449 0.0000 C 0 0 0 0 0 0 0 0 0 3.2600 -0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2968 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4829 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0146 -3.3166 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7047 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2120 -1.2564 0.0000 O 0 0 0 0 0 0 0 0 0 3.7195 1.7362 0.0000 O 0 0 0 0 0 0 0 0 0 4.2199 0.0737 0.0000 O 0 0 0 0 0 0 0 0 0 3.0339 -1.1810 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0200 3.3166 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2199 2.0481 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7125 0.3925 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 22 31 2 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 > C22H14O9 > 422.35 > 4431-00-9 > AURINTRICARBOXYLIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.2984 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0.0794 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0.3057 1.0626 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2925 0.4056 0.0000 N 0 3 0 0 0 0 0 0 0 1.0661 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5319 -1.4452 0.0000 N 0 0 0 0 0 0 0 0 0 1.3021 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6703 1.3297 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9110 -0.3791 0.0000 O 0 5 0 0 0 0 0 0 0 1.6775 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 1.4441 -1.7196 0.0000 Br 0 0 0 0 0 0 0 0 0 1.9110 1.7196 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 10 2 0 0 0 0 > C6H4Br2N2O2 > 295.918 > 827-23-6 > 2,4-DIBROMO-6-NITROANILINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4947 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0.5019 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9978 0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9978 -1.2975 0.0000 F 0 0 0 0 0 0 0 0 0 1.0002 0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 1.0002 -1.2975 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4947 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0040 0.4237 0.0000 N 0 0 0 0 0 0 0 0 0 0.5019 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 2.0040 0.4237 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 > C6H4F3N > 147.1 > 3862-73-5 > 2,3,4-TRIFLUOROANILINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.9905 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5042 -0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4850 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9990 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0.4850 -0.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0.5091 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5188 -0.4043 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4923 1.3262 0.0000 O 0 0 0 0 0 0 0 0 0 0.9976 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0.9712 -1.3262 0.0000 Br 0 0 0 0 0 0 0 0 0 2.0037 0.3803 0.0000 O 0 0 0 0 0 0 0 0 0 2.5188 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C8H7BrO3 > 231.046 > 99-58-1 > 3-BROMO-4-METHOXYBENZOIC ACID $$$$ -- StrEd -- 20 20 0 0 0 0 0 0 0 0 0 3.8581 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 4.7356 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 2.9806 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 3.8581 -1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 4.7356 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 2.9806 0.5202 0.0000 C 0 0 0 0 0 0 0 0 0 2.9919 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 3.8581 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 2.1257 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 3.8581 2.0331 0.0000 C 0 0 0 0 0 0 0 0 0 1.2595 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 4.7243 2.5097 0.0000 O 0 0 0 0 0 0 0 0 0 2.9919 2.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0.3933 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4691 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3315 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1901 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0336 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8884 -2.5210 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7356 -2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 6 8 2 0 0 0 0 > C17H26O3 > 278.392 > 5519-23-3 > 4-N-DECYLOXYBENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.3214 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6609 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.9595 -0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0.6609 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3062 0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0053 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 1.9492 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 1.6506 1.2822 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2959 0.5912 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9595 1.7060 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.3624 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 2.2959 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 > C10H11ClO > 182.649 > 36854-57-6 > 2-PHENYLBUTYRYL CHLORIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.0301 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8609 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0.8633 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0758 -1.2232 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8079 1.3172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7567 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0.9162 1.2232 0.0000 C 0 0 0 0 0 0 0 0 0 1.7133 -0.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0.7645 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0.0687 1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8024 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6043 0.3974 0.0000 O 0 0 0 0 0 0 0 0 0 2.6043 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 7 10 1 0 0 0 0 > C9H11NO3 > 181.191 > 1521-39-7 > 2,3-DIMETHOXYBENZAMIDE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 -1.3397 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3397 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4807 -1.4855 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2276 -1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4680 0.5048 0.0000 O 0 3 0 0 0 0 0 0 0 -2.2147 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0.3750 -0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0929 -0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2340 -2.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0.3750 0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0929 0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 1.2469 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9551 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 2.0961 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 1.3045 1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 2.9936 0.4183 0.0000 C 0 0 0 0 0 0 0 0 0 2.1763 1.9567 0.0000 C 0 0 0 0 0 0 0 0 0 3.0256 1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 3.8366 -0.1202 0.0000 O 0 0 0 0 0 0 0 0 0 3.9231 1.8863 0.0000 O 0 0 0 0 0 0 0 0 0 3.9551 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0192 -2.8894 0.0000 Cl 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 17 18 1 0 0 0 0 > C16H13ClO5 > 320.73 > DIOSMETINIDIN CHLORIDE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 0.4245 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 1.2988 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4244 -0.2464 0.0000 O 0 3 0 0 0 0 0 0 0 0.4245 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 1.2988 -1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 2.1605 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2893 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4244 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 1.2988 1.7440 0.0000 O 0 0 0 0 0 0 0 0 0 2.1605 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 3.0349 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2893 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1605 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 3.0349 -1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 2.1605 -2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1605 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0317 0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 3.9060 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0317 1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1605 2.7519 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9060 -0.2464 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7297 -2.7104 0.0000 Cl 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 2 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 > C15H11ClO6 > 322.7 > 528-58-5 > CYANIDIN CHLORIDE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 -0.4912 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0.4939 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9957 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9957 1.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0.9984 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4912 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9967 1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0.4939 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 1.9993 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9957 -1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5011 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5011 2.6028 0.0000 O 0 0 0 0 0 0 0 0 0 2.5011 -0.8571 0.0000 O 0 0 0 0 0 0 0 0 0 2.5011 0.8676 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9967 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5011 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5011 -2.6028 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 6 8 2 0 0 0 0 > C11H10O6 > 238.197 > 35354-29-1 > 3,5-DIACETOXYBENZOIC ACID $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.9689 -0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0.2585 -0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0.7007 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 1.9403 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7007 -0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0.5195 -1.8025 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2585 1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 1.4135 1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 2.6482 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9689 0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1740 -2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 1.1428 2.5177 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9403 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6482 -0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2012 1.6020 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 13 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 10 1 0 0 0 0 > C11H16O4 > 212.246 > 36266-40-7 > 3,4,5-TRIMETHOXYPHENYLMETHYL CARBINOL $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -0.8675 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.4976 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7349 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8675 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0.8675 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6059 0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7349 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 1.7349 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0.8675 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4803 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 2.6128 0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 1.7349 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3547 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 3.4803 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 4.3547 0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 8 10 1 0 0 0 0 > C11H13NO4 > 223.229 > 15658-60-3 > 2,6-PYRIDINEDICARBOXYLIC ACID DIETHYL ESTER $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.5238 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9933 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0.4659 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0583 1.2473 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4635 -1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0023 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0.9980 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5888 2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0.5309 -1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4693 -1.3990 0.0000 O 0 0 0 0 0 0 0 0 0 1.9998 -0.3636 0.0000 O 0 0 0 0 0 0 0 0 0 1.0631 -2.1407 0.0000 C 0 0 0 0 0 0 0 0 0 2.4693 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 7 9 2 0 0 0 0 > C10H12O3 > 180.203 > 2,4-DIMETHOXY-5-METHYLBENZALDEHYDE $$$$ -- StrEd -- 16 15 0 0 0 0 0 0 0 0 0 0.0000 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9745 -0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0.6558 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0.3109 0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6459 -0.0274 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2933 -1.7152 0.0000 O 0 0 0 0 0 0 0 0 0 1.6381 -1.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0.3370 -2.2691 0.0000 O 0 0 0 0 0 0 0 0 0 1.2933 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6204 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 2.3017 -1.8720 0.0000 C 0 0 0 0 0 0 0 0 0 1.6120 1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2919 0.5186 0.0000 C 0 0 0 0 0 0 0 0 0 3.2919 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 2.5943 1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0.9484 2.2691 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 12 9 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 > C12H22O4 > 230.304 > 5398-08-3 > DIETHYL ISOAMYLMALONATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3168 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0.9551 -0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0.6685 1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6612 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 1.9452 -0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0.6083 -1.4068 0.0000 F 0 0 0 0 0 0 0 0 0 1.6513 1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3068 0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0081 -0.8021 0.0000 O 0 0 0 0 0 0 0 0 0 2.2969 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2969 0.7275 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H7FN2O > 154.144 > 446-24-2 > 2-FLUOROBENZHYDRAZIDE $$$$ -- StrEd -- 25 27 0 0 1 0 0 0 0 0 0 1.6567 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 2.5227 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 1.8645 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0.7431 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 3.2657 0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 2.7305 1.9872 0.0000 C 0 0 0 0 0 0 0 0 0 2.8590 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 1.2766 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0659 0.3280 0.0000 O 0 0 0 0 0 0 0 0 0 4.2167 0.6491 0.0000 C 0 0 0 0 0 0 0 0 0 3.6815 2.2963 0.0000 C 0 0 0 0 0 0 0 0 0 3.2657 -1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 1.6836 -2.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9795 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 4.4248 1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 2.6779 -2.2963 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7885 0.1468 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0841 1.7292 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7021 0.5538 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5111 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8067 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4065 -1.0286 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4248 0.3727 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9977 2.1359 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7200 1.9551 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 19 17 1 1 0 0 0 20 19 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 5 7 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 > C20H21NO4 > 339.39 > 68858-20-8 > FMOC-L-VALINE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 0.1005 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0.9442 1.1956 0.0000 N 0 0 0 0 0 0 0 0 0 0.3386 -0.3016 0.0000 S 0 0 0 0 0 0 0 0 0 -0.8253 1.0236 0.0000 S 0 0 0 0 0 0 0 0 0 1.7140 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 1.3489 -0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6135 0.4074 0.0000 N 0 0 0 0 0 0 0 0 0 2.7112 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 1.9679 -1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4706 -0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5446 0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 3.3328 -0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 2.9598 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2510 -1.1956 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3328 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1900 -0.8226 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 7 4 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 5 6 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 > C11H12N2OS2 > 252.361 > 102-77-2 > 2-(MORPHOLINOTHIO)BENZOTHIAZOLE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 0.7952 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 1.1807 -0.0091 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1822 1.0592 0.0000 O 0 0 0 0 0 0 0 0 0 1.4144 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0.5615 -0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 2.1763 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7923 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 2.4100 1.5814 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4188 -0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0.9409 -1.7180 0.0000 O 0 0 0 0 0 0 0 0 0 2.7894 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7908 0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 3.7880 0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1733 1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4071 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1629 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3965 -0.2460 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7880 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 17 18 1 0 0 0 0 > C15H12O3 > 240.258 > 4250-77-5 > 6-HYDROXYFLAVANONE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.4309 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0.4309 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4285 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 1.3023 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4285 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 1.3023 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2975 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 2.1690 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2975 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 2.1690 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1690 -0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1690 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C9H6O3 > 162.145 > 939-19-5 > 3-HYDROXYCOUMARIN $$$$ -- StrEd -- 32 34 0 0 1 0 0 0 0 0 0 3.2499 -0.4327 0.0000 C 0 0 2 0 0 0 0 0 0 2.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 2.7500 0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 4.2500 -0.4327 0.0000 C 0 0 1 0 0 0 0 0 0 1.7499 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 3.2499 1.2990 0.0000 C 0 0 1 0 0 0 0 0 0 4.7498 0.4331 0.0000 C 0 0 2 0 0 0 0 0 0 4.7498 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 1.2500 -2.1648 0.0000 C 0 0 0 0 0 0 0 0 0 1.2500 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 4.2500 1.2990 0.0000 C 0 0 2 0 0 0 0 0 0 2.7500 2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 5.7499 0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0.2499 -2.1648 0.0000 C 0 0 0 0 0 0 0 0 0 1.7499 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0.2499 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 4.7498 2.1652 0.0000 O 0 0 0 0 0 0 0 0 0 1.7499 2.1652 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2499 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2499 -3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7499 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7499 -2.1648 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7500 -0.4327 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2499 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2500 0.4331 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7498 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2499 2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2500 2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7499 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7498 3.0311 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 6 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 7 11 1 0 0 0 0 16 19 1 0 0 0 0 29 30 1 0 0 0 0 > C21H22O11 > 450.4 > 535-96-6 > MAREIN $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 1.7423 0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0.8753 -0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 2.6121 -0.4515 0.0000 C 0 0 0 0 0 0 0 0 0 1.7230 1.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.8974 -1.4841 0.0000 O 0 0 0 0 0 0 0 0 0 3.4790 0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 2.6313 -1.4593 0.0000 O 0 0 0 0 0 0 0 0 0 2.5789 1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8450 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 3.4652 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7230 -0.0317 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5789 -0.5371 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7423 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4652 -0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5678 -1.5365 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6121 1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4790 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 9 11 2 0 0 0 0 17 18 2 0 0 0 0 > C15H12O3 > 240.258 > 15131-80-3 > 2,2'-DIHYDROXYCHALCONE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 2.2382 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 1.4324 -0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 3.1558 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 2.1198 0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0.5116 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 1.5411 -1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 3.9647 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 3.2709 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 2.9255 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2814 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 3.8463 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2022 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3141 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0112 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2414 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9288 -0.5803 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0470 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9647 0.7946 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 9 11 2 0 0 0 0 16 17 1 0 0 0 0 > C15H12O3 > 240.258 > 1-(2-HYDROXYPHENYL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4935 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0.9894 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0.9894 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5008 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 1.9980 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 1.9980 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0.4935 2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9943 -0.4285 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9943 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 2.4988 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 2.4988 -1.3000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0029 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 1.9980 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4988 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 6 10 1 0 0 0 0 > C10H12O4 > 196.203 > 22775-40-2 > 2-HYDROXY-5-METHOXY-BENZOIC ACID ETHYL ESTER $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.6816 -0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9754 0.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0.2818 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3727 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2842 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9531 0.7033 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9754 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0.6815 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 1.9531 -0.1999 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C7H6BrCl > 205.481 > 54932-72-8 > 5-BROMO-2-CHLOROTOLUENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.6828 -0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0.9767 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2806 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 1.3693 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0.2854 1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 1.9545 0.7033 0.0000 F 0 0 0 0 0 0 0 0 0 -0.9743 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6804 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9545 -0.1999 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C7H6ClF > 144.576 > 452-66-4 > 5-CHLORO-2-FLUOROTOLUENE $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.8041 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.7680 0.0000 N 0 0 0 0 0 0 0 0 0 0.4959 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 1.7672 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8041 -0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4959 0.7680 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7672 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 > C5H8N2 > 96.132 > 930-62-1 > 2,4-DIMETHYLIMIDAZOLE $$$$ -- StrEd -- 29 32 0 0 1 0 0 0 0 0 0 0.5666 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 1.4559 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1163 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0.3977 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 1.2984 -2.8500 0.0000 C 0 0 0 0 0 0 0 0 0 2.4017 -1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0.3415 -3.0114 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1183 -2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 1.2459 0.0469 0.0000 O 0 0 0 0 0 0 0 0 0 2.0827 -3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 3.1896 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1951 -3.8520 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6586 -2.9176 0.0000 C 0 0 0 0 0 0 0 0 0 1.0770 1.0188 0.0000 C 0 0 0 0 0 0 0 0 0 3.0321 -3.1278 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1971 -3.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0.1314 1.3566 0.0000 N 0 0 0 0 0 0 0 0 0 1.8350 1.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0.1314 2.3510 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7280 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0.9982 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4860 2.2046 0.0000 C 0 0 0 0 0 0 0 0 0 1.8612 2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0.9982 3.8520 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3059 1.2214 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4316 2.5386 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0640 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1896 1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0095 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 19 17 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 5 7 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 28 29 2 0 0 0 0 > C24H21NO4 > 387.44 > 286460-71-7 > FMOC-PHE-OH $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 1.6786 0.5711 0.0000 C 0 0 0 0 0 0 0 0 0 2.0773 -0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0.6882 0.6851 0.0000 O 0 0 0 0 0 0 0 0 0 2.2861 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 1.4730 -1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 3.0803 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0.0870 -0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 3.2829 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0.4794 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 1.8684 -2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 3.6785 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8939 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 3.8873 2.0616 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2863 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4951 -0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2831 1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4919 -0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8906 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6817 1.9729 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8873 0.3685 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 17 18 1 0 0 0 0 > C15H10O5 > 270.241 > 2150-11-0 > 7,3',4'-TRIHYDROXYFLAVONE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 -0.0087 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0087 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0.8655 0.7398 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8620 0.7398 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8620 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0.8725 -1.2468 0.0000 O 0 0 0 0 0 0 0 0 0 1.7259 0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0.8655 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7329 0.2466 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7329 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8620 -2.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0.8585 -2.2471 0.0000 C 0 0 0 0 0 0 0 0 0 2.5967 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 1.7259 2.2401 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5933 0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5933 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 2.5897 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4641 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4712 -0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6073 -2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 3.4640 2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3419 0.7327 0.0000 O 0 0 0 0 0 0 0 0 0 4.3419 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 9 10 2 0 0 0 0 14 17 2 0 0 0 0 18 19 1 0 0 0 0 > C17H14O6 > 314.295 > 20869-95-8 > 5,7-DIHYDROXY-3-METHOXY-2-(4-METHOXY-PHENYL)-CHROMEN-4-ONE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 -0.4214 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4214 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0.4276 0.9884 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3013 0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2857 -1.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0.4400 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 1.2857 0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1657 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1657 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2796 -2.0169 0.0000 O 0 0 0 0 0 0 0 0 0 1.2981 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0.4463 -1.9953 0.0000 O 0 0 0 0 0 0 0 0 0 2.1533 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0363 0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0239 -1.0256 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1594 -2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 2.1594 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 3.0363 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0426 1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9038 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 3.0239 2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 3.9038 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 3.9038 2.0294 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 22 23 1 0 0 0 0 > C18H16O5 > 312.322 > 973-67-1 > 5,6,7-TRIMETHOXYFLAVONE $$$$ -- StrEd -- 42 46 0 0 1 0 0 0 0 0 0 0.7824 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0.7824 -0.9901 0.0000 C 0 0 0 0 0 0 0 0 0 1.6248 0.4594 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0877 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 1.6522 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0601 -1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 2.5383 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9355 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 2.5657 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 1.6685 -2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9082 -1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0767 -2.5111 0.0000 O 0 0 0 0 0 0 0 0 0 3.3974 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7780 0.4759 0.0000 O 0 0 0 0 0 0 0 0 0 3.3864 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 4.2672 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6370 0.8971 0.0000 C 0 0 1 0 0 0 0 0 0 4.2672 1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 5.1587 0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4685 0.2844 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7572 1.8382 0.0000 O 0 0 0 0 0 0 0 0 0 5.1478 1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3974 -0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3820 0.7056 0.0000 C 0 0 2 0 0 0 0 0 0 -3.6326 2.2922 0.0000 C 0 0 1 0 0 0 0 0 0 6.0449 1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2179 -1.2529 0.0000 C 0 0 1 0 0 0 0 0 0 -4.4751 1.7285 0.0000 C 0 0 1 0 0 0 0 0 0 -5.2191 0.1313 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7528 3.2988 0.0000 C 0 0 0 0 0 0 0 0 0 6.8930 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1631 -2.2593 0.0000 C 0 0 1 0 0 0 0 0 0 -5.1370 -0.8699 0.0000 O 0 0 0 0 0 0 0 0 0 -5.3778 2.1501 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9487 3.8567 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9838 -2.8504 0.0000 C 0 0 1 0 0 0 0 0 0 -3.2496 -2.6479 0.0000 O 0 0 0 0 0 0 0 0 0 -5.9631 -1.4554 0.0000 C 0 0 2 0 0 0 0 0 0 -5.8974 -2.4564 0.0000 C 0 0 2 0 0 0 0 0 0 -4.9018 -3.8567 0.0000 O 0 0 0 0 0 0 0 0 0 -6.8930 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7125 -3.0143 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 17 14 1 1 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 6 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 25 30 1 1 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 1 0 0 0 28 34 1 6 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 6 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 6 0 0 0 38 41 1 6 0 0 0 39 42 1 1 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 19 22 1 0 0 0 0 25 28 1 0 0 0 0 38 39 1 0 0 0 0 > C28H34O14 > 594.57 > 14941-08-3 > PONCIRIN $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 -0.8702 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8702 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0140 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7404 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0140 -1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7404 -1.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0.8562 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6077 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0.8505 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0140 -2.2358 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6077 -0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7460 -2.2499 0.0000 O 0 0 0 0 0 0 0 0 0 1.7207 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4724 0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4724 -1.2561 0.0000 C 0 0 0 0 0 0 0 0 0 1.7207 1.7474 0.0000 C 0 0 0 0 0 0 0 0 0 2.5910 0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 2.5967 2.2499 0.0000 C 0 0 0 0 0 0 0 0 0 3.4611 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 3.4724 1.7587 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 19 20 1 0 0 0 0 > C16H14O4 > 270.285 > 491-66-7 > 5,7-DIHYDROXY-6-METHYLFLAVANONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.3406 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0.2226 0.5897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4513 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 1.2673 -0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6848 0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 1.0314 1.1915 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3756 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 2.1845 -1.1915 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4936 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1845 -1.1915 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 > C8H8N2 > 132.165 > 50670-64-9 > 5-AMINO-2-METHYLBENZONITRILE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 0.6362 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3354 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 1.2785 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0.9808 0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9745 0.5906 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6800 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 2.2719 -0.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0.9338 -1.7031 0.0000 O 0 0 0 0 0 0 0 0 0 1.9711 1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0.3354 1.7031 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9711 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6640 -1.2801 0.0000 O 0 0 0 0 0 0 0 0 0 2.6165 0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 3.2526 -0.7662 0.0000 C 0 0 0 0 0 0 0 0 0 2.2656 -1.5997 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6103 1.1892 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3095 -0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 3.6035 0.5060 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5974 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2996 -0.6816 0.0000 C 0 0 0 0 0 0 0 0 0 3.9483 1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9483 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 9 13 2 0 0 0 0 20 22 1 0 0 0 0 > C18H18O4 > 298.339 > CEROPTEN $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 -2.1790 -0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3022 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2472 -0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0836 -0.7484 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5027 1.2653 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2940 0.8415 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4538 -0.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7869 -0.0391 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5770 0.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0.4568 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 1.2563 0.1052 0.0000 C 0 0 0 0 0 0 0 0 0 2.1851 -0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 2.9815 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 2.3112 -1.2653 0.0000 O 0 0 0 0 0 0 0 0 0 3.7869 -0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 3.6637 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 2.3112 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 > C14H16O3 > 232.279 > 1-(3,4-METHYLENEDIOXY-PHENYL)-4,4-DIMETHYL-PENT-1-EN-3-ONE $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0 0 0.2164 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7713 -0.1586 0.0000 N 0 0 0 0 0 0 0 0 0 0.7684 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0.6586 0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3353 0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2164 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 1.7714 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 1.6555 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3322 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2194 -1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 2.2135 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 2.3324 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 2.1037 1.7623 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7744 -0.2865 0.0000 N 0 0 0 0 0 0 0 0 0 3.2165 0.0945 0.0000 O 0 0 0 0 0 0 0 0 0 1.8811 -2.5945 0.0000 C 0 0 0 0 0 0 0 0 0 1.5427 2.5945 0.0000 C 0 0 0 0 0 0 0 0 0 3.7775 -0.7317 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7775 -2.5945 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 > C13H21ClN2O3 > 288.774 > 38869-07-7 > 1-(3,4,5-TRIMETHOXYPHENYL)-PIPERAZINE HYDROCHLORIDE $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0 0 0.3444 -0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0.6237 0.2119 0.0000 C 0 0 0 0 0 0 0 0 0 1.0355 -1.4593 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6237 -0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 1.6039 0.4527 0.0000 C 0 0 0 0 0 0 0 0 0 2.0132 -1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3172 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 2.2926 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2926 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.4593 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 6 8 1 0 0 0 0 > C8H18BrN > 208.142 > 2-PROPYLPIPERIDINE HYDROBROMIDE $$$$ -- StrEd -- 42 46 0 0 1 0 0 0 0 0 0 0.8979 1.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0.8633 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 1.7637 2.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0.0367 2.5019 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0026 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 1.7244 0.4699 0.0000 O 0 0 0 0 0 0 0 0 0 1.7883 3.4811 0.0000 C 0 0 0 0 0 0 0 0 0 2.6297 1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8390 2.0050 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8390 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0173 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 1.6997 -0.5041 0.0000 C 0 0 2 0 0 0 0 0 0 2.6692 3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 3.5054 2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6853 2.5118 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7099 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0.8486 -0.9865 0.0000 O 0 0 0 0 0 0 0 0 0 2.5657 -1.0258 0.0000 C 0 0 1 0 0 0 0 0 0 3.5054 3.4662 0.0000 C 0 0 0 0 0 0 0 0 0 2.6789 4.9766 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5610 2.0296 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5757 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7099 -0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0.8389 -1.9754 0.0000 C 0 0 2 0 0 0 0 0 0 2.5804 -2.0197 0.0000 C 0 0 2 0 0 0 0 0 0 3.4513 -0.5140 0.0000 O 0 0 0 0 0 0 0 0 0 4.3912 3.9632 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4270 2.5511 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0419 -2.4871 0.0000 C 0 0 0 0 0 0 0 0 0 1.6997 -2.5166 0.0000 C 0 0 2 0 0 0 0 0 0 3.4366 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8882 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 1.6898 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7639 -2.4476 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7787 -3.4661 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6250 -1.9655 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6643 -3.9630 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9127 -3.9876 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4909 -2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5007 -3.4562 0.0000 C 0 0 2 0 0 0 0 0 0 -2.6643 -4.9766 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3912 -3.9630 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 12 6 1 1 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 6 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 1 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 29 32 1 0 0 0 0 30 33 1 6 0 0 0 34 32 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 1 0 0 0 40 42 1 1 0 0 0 9 10 2 0 0 0 0 14 19 2 0 0 0 0 21 22 1 0 0 0 0 25 30 1 0 0 0 0 39 40 1 0 0 0 0 > C26H28O16 > 596.5 > 23284-18-6 > PELTATOSIDE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.4309 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0.4309 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4285 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 1.3023 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4285 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 1.3023 0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2975 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 2.1690 -0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2975 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 2.1690 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1690 -0.9979 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.1690 0.9979 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C9H5ClO2 > 180.59 > 92-45-5 > 3-CHLOROCOUMARIN $$$$ -- StrEd -- 26 28 0 0 1 0 0 0 0 0 0 -0.4854 -1.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0.3026 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3100 -2.4068 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4854 -0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0224 -3.4020 0.0000 C 0 0 0 0 0 0 0 0 0 1.2734 -2.2769 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0257 -3.3899 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2850 -2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0.3635 -0.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0.6235 -4.1739 0.0000 C 0 0 0 0 0 0 0 0 0 1.9356 -3.0405 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7163 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9714 -2.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0.3635 0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 1.6025 -4.0032 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6750 -3.8895 0.0000 C 0 0 0 0 0 0 0 0 0 1.2247 1.1679 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4731 1.1436 0.0000 O 0 0 0 0 0 0 0 0 0 1.2369 2.1673 0.0000 C 0 0 1 0 0 0 0 0 0 0.3758 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 2.1103 2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0.3758 3.6499 0.0000 C 0 0 0 0 0 0 0 0 0 2.9714 2.1673 0.0000 O 0 0 0 0 0 0 0 0 0 2.1103 3.6743 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4611 4.1495 0.0000 N 0 0 0 0 0 0 0 0 0 1.2369 4.1739 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 19 17 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 5 7 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 > C19H18N2O5 > 354.36 > 71989-16-7 > FMOC-ASN-OH $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.3394 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0.9461 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5970 -0.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0.7318 1.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0.3731 -1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 1.9426 -0.4742 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5777 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4251 0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 1.7259 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 2.3349 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3336 1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3349 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C10H11NO > 161.203 > 16078-30-1 > 1-ACETYLINDOLINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.9267 0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0337 0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 1.1554 1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 1.6610 -0.3370 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7534 0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0.4213 2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 2.1183 1.6079 0.0000 O 0 0 0 0 0 0 0 0 0 1.4346 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5248 1.7067 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7115 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 2.1689 -2.0004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9402 -0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1689 -1.4925 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 3 0 0 0 0 6 9 2 0 0 0 0 > C10H11NO2 > 177.203 > 205748-01-2 > 3-ETHOXY-4-HYDROXYPHENYLACETONITRILE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 0.4178 -0.2362 0.0000 C 0 0 0 0 0 0 0 0 0 1.2916 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4233 0.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0.4233 -1.2438 0.0000 C 0 0 0 0 0 0 0 0 0 1.2916 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 2.1600 -0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4233 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 2.1682 1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0.4315 1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 3.0366 0.2527 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 -1.2438 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1682 0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4233 -2.7484 0.0000 O 0 0 0 0 0 0 0 0 0 3.0310 1.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0.4178 2.7539 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1682 -1.7490 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0366 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0366 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1682 -2.7539 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 8 12 1 0 0 0 0 11 15 2 0 0 0 0 18 19 1 0 0 0 0 > C16H12O4 > 268.269 > 6665-71-0 > 5-HYDROXY-2'-METHOXYFLAVONE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 2.1575 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 1.2882 -0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 2.1575 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 3.0329 -0.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0.4252 0.2281 0.0000 O 0 0 0 0 0 0 0 0 0 1.2944 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 3.0266 1.7492 0.0000 C 0 0 0 0 0 0 0 0 0 1.2821 1.7429 0.0000 O 0 0 0 0 0 0 0 0 0 3.8958 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4252 -0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0.4471 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 3.9113 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 1.2821 2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4252 -1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3006 0.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0.4532 -2.7550 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2944 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1636 -0.2747 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1636 -1.2805 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0266 -1.7834 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9113 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 9 12 2 0 0 0 0 11 14 1 0 0 0 0 18 19 1 0 0 0 0 > C17H14O4 > 282.296 > 6,2'-DIMETHOXYFLAVONE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 0.8516 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 1.7174 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0084 0.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0.8516 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 1.7229 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 2.5831 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8713 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0141 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 2.5971 2.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0.8516 2.2485 0.0000 O 0 0 0 0 0 0 0 0 0 3.4572 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8713 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7399 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0084 -2.2485 0.0000 O 0 0 0 0 0 0 0 0 0 3.4768 1.7427 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7455 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6111 0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6111 -0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4768 -1.2536 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 8 12 1 0 0 0 0 11 15 2 0 0 0 0 17 18 1 0 0 0 0 > C15H10O4 > 254.242 > 6,2'-DIHYDROXYFLAVONE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 1.6358 -0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 1.9716 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0.6540 -0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 2.2946 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 1.3192 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 2.9535 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 3.2797 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0.3279 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 1.6486 1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 3.6123 -0.2734 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9770 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 3.9289 -1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3033 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6295 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2916 -1.3961 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6145 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9471 -0.6349 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9289 -0.8203 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 17 18 2 0 0 0 0 > C15H10O4 > 254.242 > 2196-14-7 > 7,4'-DIHYDROXYFLAVONE $$$$ -- StrEd -- 29 32 0 0 1 0 0 0 0 0 0 -0.7657 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1688 1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3701 -0.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0.2014 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1615 1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5606 2.3391 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3740 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0.7985 1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7696 0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5498 2.5773 0.0000 O 0 0 0 0 0 0 0 0 0 0.4139 2.2145 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9711 -0.8554 0.0000 C 0 0 0 0 0 0 0 0 0 1.8060 1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9602 -0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5828 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 2.1944 0.2472 0.0000 C 0 0 2 0 0 0 0 0 0 -4.5794 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1800 -2.5773 0.0000 C 0 0 0 0 0 0 0 0 0 1.5936 -0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 3.1835 0.1190 0.0000 C 0 0 1 0 0 0 0 0 0 -4.1837 -2.4562 0.0000 C 0 0 0 0 0 0 0 0 0 1.9783 -1.4635 0.0000 C 0 0 1 0 0 0 0 0 0 3.5791 -0.7785 0.0000 C 0 0 2 0 0 0 0 0 0 3.7879 0.9251 0.0000 O 0 0 0 0 0 0 0 0 0 2.9857 -1.5772 0.0000 C 0 0 2 0 0 0 0 0 0 1.3847 -2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 4.5794 -0.8994 0.0000 O 0 0 0 0 0 0 0 0 0 3.3776 -2.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0.3809 -2.1376 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 16 13 1 1 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 6 0 0 0 22 25 1 0 0 0 0 22 26 1 1 0 0 0 23 27 1 1 0 0 0 25 28 1 6 0 0 0 26 29 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 18 21 1 0 0 0 0 23 25 1 0 0 0 0 > C21H20O8 > 400.39 > 71802-05-6 > 7-BETA-D-GLUCOSYLOXYFLAVONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.7497 -0.1468 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1830 -0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 1.5197 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0.9327 0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9414 0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3632 -1.4659 0.0000 O 0 0 0 0 0 0 0 0 0 2.4612 -0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 1.8829 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8886 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 2.6471 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6500 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 3.5973 0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4698 1.4659 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5973 0.1410 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 8 10 1 0 0 0 0 > C11H12O3 > 192.214 > 4619-20-9 > 3-(4-METHYLBENZOYL)PROPIONIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.3394 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2238 -0.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0.4501 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2636 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0.6860 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0301 -1.1902 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3767 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1830 1.1902 0.0000 N 0 0 0 0 0 0 0 0 0 1.4946 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 2.1830 1.1902 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H3Cl2N > 172.013 > 21663-61-6 > 2,5-DICHLOROBENZONITRILE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0 0 0.3093 -0.4649 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6580 -0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0.9724 0.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0.6272 -1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9724 0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3211 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 1.9567 0.0684 0.0000 C 0 0 0 0 0 0 0 0 0 1.6149 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0189 -2.1771 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9567 0.8614 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3019 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 2.2814 -0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 2.6198 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 1.9361 -2.5669 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6198 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2746 1.8184 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9718 -1.5791 0.0000 O 0 0 0 0 0 0 0 0 0 3.2624 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 3.6074 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6076 0.3111 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6116 2.5669 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6540 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 3.9253 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 4.2706 1.3775 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2706 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 8 12 1 0 0 0 0 11 15 1 0 0 0 0 19 23 1 0 0 0 0 > C18H16O7 > 344.32 > 3,7-DIHYDROXY-3',4',5'-TRIMETHOXYFLAVONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4515 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0.4515 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4202 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 1.3161 -1.2522 0.0000 N 0 3 0 0 0 0 0 0 0 -0.4202 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2944 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4202 -2.2565 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1589 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 1.2944 -2.2348 0.0000 O 0 5 0 0 0 0 0 0 0 -1.2944 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4202 1.7701 0.0000 N 0 3 0 0 0 0 0 0 0 -2.1589 0.7538 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2848 2.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0.4395 2.2469 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 6 10 1 0 0 0 0 > C6H2Cl2N2O4 > 237 > 3698-83-7 > 1,5-DICHLORO-2,4-DINITROBENZENE $$$$ -- StrEd -- 20 20 0 0 0 0 0 0 0 0 0 1.1562 -0.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0.1667 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 1.7931 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 1.5126 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4550 -0.0038 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1667 -1.7059 0.0000 O 0 0 0 0 0 0 0 0 0 2.7939 -1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 2.5057 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4443 -0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 3.1465 -0.2692 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0812 0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 4.1358 -0.1213 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0781 0.4398 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7286 1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 4.4921 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 4.7764 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4307 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7315 1.7059 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4201 -0.6444 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7764 -1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 8 10 1 0 0 0 0 > C17H27NO2 > 277.407 > 21245-02-3 > 2-ETHYLHEXYL 4-DIMETHYLAMINOBENZOATE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -2.9274 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2850 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9342 -0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5593 -1.2068 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.6461 1.2692 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2748 0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2953 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6529 1.1026 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3125 0.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0.3125 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 1.2953 0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 1.6564 -0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 1.9343 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 2.6393 -0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 2.9274 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 3.2852 0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 2.9968 -1.3977 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.2748 0.1336 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 7 8 1 0 0 0 0 15 16 1 0 0 0 0 > C14H10Cl2O2 > 281.138 > 3,3'-DICHLORO-4,4'-DIHYDROXYSTILBENE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.5706 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.3732 0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7657 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3196 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 1.1221 -0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0241 -1.6398 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7241 -1.2954 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.2754 0.3371 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1244 1.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0.9270 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 2.0780 -0.0192 0.0000 O 0 0 0 0 0 0 0 0 0 2.2754 0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 2 0 0 0 0 > C8H7BrO3 > 231.046 > 22921-68-2 > 2-BROMO-5-METHOXYBENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.2611 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0.6869 -0.6362 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4688 0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0011 -1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 1.4294 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4320 0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9591 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 2.3874 -0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 1.2140 1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1745 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 3.1299 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1299 0.5728 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 2 0 0 0 0 > C9H9ClO2 > 184.622 > 52449-43-1 > METHYL 4-CHLOROPHENYLACETATE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 2.6087 -0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 1.7484 -0.5131 0.0000 C 0 0 0 0 0 0 0 0 0 3.4933 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 2.5950 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0.8707 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 1.7691 -1.5152 0.0000 O 0 0 0 0 0 0 0 0 0 4.3537 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 3.4554 1.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0.0103 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 4.3330 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8501 -0.0742 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7105 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5950 -0.1054 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6087 0.8899 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4554 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4933 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3330 -0.1295 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3537 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 8 10 1 0 0 0 0 17 18 1 0 0 0 0 > C17H14O > 234.298 > 614-57-3 > CINNAMYLIDENEACETOPHENONE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 0.0014 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8603 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.8575 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.0014 -1.4980 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7309 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8603 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 1.7281 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0.8575 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6015 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7309 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 2.5957 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1.7281 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6015 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 2.5957 0.9914 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4691 1.4980 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4691 1.4980 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 > C13H8Br2O > 340.01 > 3988-03-2 > 4,4'-DIBROMOBENZOPHENONE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.8093 -0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0.1620 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4477 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1605 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0.8063 0.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0.5131 -1.1514 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4403 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1501 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 1.8021 0.3788 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7884 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 2.4404 1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 2.1472 -0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7842 0.4490 0.0000 Br 0 0 0 0 0 0 0 0 0 3.4299 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 3.1367 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 3.7842 0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 8 10 1 0 0 0 0 15 16 2 0 0 0 0 > C14H11BrO > 275.145 > 2001-29-8 > BENZYL 4-BROMOPHENYL KETONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4972 0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0012 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0012 1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4940 0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 1.0052 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0.9980 1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5005 0.4311 0.0000 N 0 0 0 0 0 0 0 0 0 1.5037 0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 1.5157 -1.2978 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5005 0.4311 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C7H3ClFN > 155.559 > 117482-84-5 > 3-CHLORO-4-FLUOROBENZONITRILE $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 -0.6957 0.3948 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5152 -0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6995 0.5248 0.0000 N 0 0 0 0 0 0 0 0 0 0.0529 1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0.4141 -0.9099 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4010 -1.0544 0.0000 S 0 0 0 0 0 0 0 0 0 -2.1328 -0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 1.0014 0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 1.1820 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 2.1328 -0.5922 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 > C7H6N2S > 150.204 > 533-30-2 > 6-AMINOBENZOTHIAZOLE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -1.8311 0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1811 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4941 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7533 0.8897 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1939 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7083 2.1297 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5069 -0.6032 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1442 -1.1882 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6811 1.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0.1360 0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8046 -2.1297 0.0000 C 0 0 0 0 0 0 0 0 0 1.1232 -0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 1.7661 0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 2.7533 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 > C11H12O3 > 192.214 > 18312-21-5 > TRANS-ISOMYRISTICIN $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.5431 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0.2709 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 1.5135 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2830 -0.6622 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7188 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0.9717 1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 2.2166 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 1.7857 -1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0704 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 1.9422 1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 2.7560 -1.5701 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0336 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2817 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7560 0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 > C11H10O3 > 190.199 > 43071-52-9 > 2-ACETYL-7-METHOXYBENZOFURAN $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0 0 0.8608 0.0413 0.0000 C 0 0 2 0 0 0 0 0 0 0.0251 -0.4902 0.0000 O 0 0 0 0 0 0 0 0 0 1.7526 -0.4193 0.0000 C 0 0 1 0 0 0 0 0 0 0.8371 1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0.0694 -1.4971 0.0000 C 0 0 1 0 0 0 0 0 0 1.7998 -1.4233 0.0000 C 0 0 2 0 0 0 0 0 0 2.6089 0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0428 1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0.9612 -1.9608 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7751 -2.0228 0.0000 C 0 0 0 0 0 0 0 0 0 2.6828 -1.8988 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8638 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0695 2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0.9878 -2.9589 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6670 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7555 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9613 2.9589 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7910 2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6828 2.8940 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 6 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 6 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 6 9 1 0 0 0 0 17 18 1 0 0 0 0 > C12H16O7 > 272.255 > 497-76-7 > ARBUTIN $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 0.4129 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5728 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0.9857 0.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0.8258 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9858 0.5511 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1589 -1.1637 0.0000 C 0 0 0 0 0 0 0 0 0 1.9881 0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 1.8216 -1.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0.2364 -2.1795 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9882 0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1546 -1.0639 0.0000 C 0 0 0 0 0 0 0 0 0 2.4077 -0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 2.5775 1.0674 0.0000 C 0 0 0 0 0 0 0 0 0 2.2345 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5742 -0.1514 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4010 1.5668 0.0000 O 0 0 0 0 0 0 0 0 0 3.4033 -0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 3.5765 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5700 -0.0649 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8116 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 3.9929 0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 4.1594 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1594 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 8 12 1 0 0 0 0 11 15 1 0 0 0 0 18 21 1 0 0 0 0 > C17H14O6 > 314.295 > 3,7-DIHYDROXY-3',4'-DIMETHOXYFLAVONE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.0085 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.9935 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4925 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4925 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 1.4920 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 1.4920 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5017 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5017 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 2.5013 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 2.5013 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9954 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.9999 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9999 -0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 > C12H9I > 280.108 > 1591-31-7 > 4-IODOBIPHENYL $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.0818 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0.3491 0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9125 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0.7849 -0.8787 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4767 1.3458 0.0000 N 0 0 0 0 0 0 0 0 0 1.3194 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2639 0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4638 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 1.7551 -0.6308 0.0000 C 0 0 0 0 0 0 0 0 0 2.0272 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4653 -0.9895 0.0000 O 0 0 0 0 0 0 0 0 0 2.4653 -1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C10H9NO > 159.188 > 52562-50-2 > 5-METHYLINDOLE-3-CARBOXALDEHYDE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.5669 -0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0.9761 0.8798 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4200 0.0686 0.0000 C 0 0 0 0 0 0 0 0 0 1.1590 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0.2299 1.5490 0.0000 N 0 0 0 0 0 0 0 0 0 1.9775 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6271 1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0892 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 2.1580 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 2.5600 0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0762 -0.4537 0.0000 N 0 0 0 0 0 0 0 0 0 2.7454 -1.5490 0.0000 F 0 0 0 0 0 0 0 0 0 -2.7454 -1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3819 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 11 8 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C11H13FN2 > 192.236 > 343-90-8 > 5-FLUOROGRAMINE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 -0.5225 1.0728 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6912 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0.4093 1.4171 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4062 1.5399 0.0000 N 0 0 0 0 0 0 0 0 0 0.0650 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6856 -0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 1.1823 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1286 0.8392 0.0000 N 0 0 0 0 0 0 0 0 0 1.0089 -0.2059 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0939 -1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 2.1286 1.1185 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 > C5H4N4OS > 168.179 > 24521-76-4 > 4-HYDROXY-6-MERCAPTOPYRAZOLO[3,4-D]PYRIMIDINE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 0.4473 -0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0.3491 0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3491 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 1.3640 -0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5531 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 1.1625 1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2609 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2457 -1.9858 0.0000 O 0 0 0 0 0 0 0 0 0 2.1776 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 1.4624 -1.8114 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3640 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6562 1.9933 0.0000 O 0 0 0 0 0 0 0 0 0 2.0817 0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 1.0593 2.1628 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0817 -1.1673 0.0000 C 0 0 0 0 0 0 0 0 0 3.0968 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2832 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9984 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9760 -2.1628 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0968 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3791 1.8164 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 7 11 2 0 0 0 0 9 13 2 0 0 0 0 18 20 1 0 0 0 0 > C15H10O6 > 286.241 > 476-43-7 > 1,4,5,8-TETRAHYDROXY-2-METHYLANTHRAQUINONE $$$$ -- StrEd -- 37 41 0 0 1 0 0 0 0 0 0 0.8397 -0.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0.8397 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0110 -0.6113 0.0000 C 0 0 1 0 0 0 0 0 0 1.7162 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0.8507 -1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 1.7162 1.3810 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0110 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8728 -0.1178 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0110 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0220 0.3904 0.0000 C 0 0 0 0 0 0 0 0 0 2.5889 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 2.5889 0.8655 0.0000 C 0 0 1 0 0 0 0 0 0 1.7162 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8728 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7455 -0.6113 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8728 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 3.4544 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 3.4286 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 2.5889 2.8835 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7455 -1.6167 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6221 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7455 0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 3.4544 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 3.4065 -0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 4.3603 0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 2.0771 3.7453 0.0000 C 0 0 0 0 0 0 0 0 0 3.0899 3.7453 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6221 -2.1176 0.0000 C 0 0 1 0 0 0 0 0 0 -3.4839 -0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4839 -1.6167 0.0000 C 0 0 2 0 0 0 0 0 0 -3.1229 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1139 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3603 -2.1176 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4563 -3.7453 0.0000 O 0 0 0 0 0 0 0 0 0 1.7271 0.3682 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8947 -1.1084 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7455 -2.5374 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 1 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 6 0 0 0 28 32 1 0 0 0 0 30 33 1 1 0 0 0 31 34 1 0 0 0 0 8 14 1 0 0 0 0 11 12 1 0 0 0 0 16 20 1 0 0 0 0 19 23 1 0 0 0 0 29 30 1 0 0 0 0 6 35 1 1 0 0 0 8 36 1 6 0 0 0 20 37 1 6 0 0 0 > C30H48O4 > 472.71 > 465-99-6 > HEDERAGENIN $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 -1.7439 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6354 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9022 -0.5612 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7119 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4914 0.0284 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6745 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0250 -0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9412 -1.5627 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5609 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4523 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3758 -0.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0.8204 -0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2905 1.5627 0.0000 O 0 0 0 0 0 0 0 0 0 1.7084 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 2.5609 -0.6891 0.0000 C 0 0 0 0 0 0 0 0 0 1.7474 0.8311 0.0000 C 0 0 0 0 0 0 0 0 0 3.4451 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 2.6319 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 3.4842 0.7672 0.0000 C 0 0 0 0 0 0 0 0 0 4.2976 -0.7531 0.0000 O 0 0 0 0 0 0 0 0 0 4.3758 1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 9 10 1 0 0 0 0 18 19 1 0 0 0 0 > C15H12O6 > 288.257 > 484-76-4 > 2',3',4',3,4-PENTAHYDROXYCHALCONE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -1.2706 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1198 -0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3834 -0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3087 0.8809 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0039 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0.4532 -0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1927 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0356 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8627 -0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 1.3371 -0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9292 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 2.1896 -0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 1.3688 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 3.0768 -0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 2.1515 0.9950 0.0000 C 0 0 0 0 0 0 0 0 0 3.9292 0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 3.0039 1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 3.8880 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 7 8 1 0 0 0 0 17 18 1 0 0 0 0 > C15H12O3 > 240.258 > 3,4-DIHYDROXYCHALCONE $$$$ -- StrEd -- 34 37 0 0 1 0 0 0 0 0 0 -0.6080 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6080 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4565 -0.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0.2672 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0.2672 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4755 -2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4641 0.2102 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3430 -1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 1.1345 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 1.1345 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0.2672 -3.7978 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3544 -2.2939 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4755 -3.7978 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0210 1.0361 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2218 -0.7748 0.0000 O 0 0 0 0 0 0 0 0 0 2.0021 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 2.0021 -2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6044 1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0589 0.9337 0.0000 C 0 0 1 0 0 0 0 0 0 2.0021 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 2.8772 -1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1840 2.8014 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6273 1.7520 0.0000 C 0 0 2 0 0 0 0 0 0 -3.3469 0.3086 0.0000 O 0 0 0 0 0 0 0 0 0 2.8886 0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 3.7637 -0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2068 2.6878 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7633 3.6992 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6425 1.7027 0.0000 O 0 0 0 0 0 0 0 0 0 3.7637 0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 2.8886 1.7331 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7673 3.5287 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7861 3.7978 0.0000 O 0 0 0 0 0 0 0 0 0 4.6425 0.7179 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 14 7 1 1 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 28 1 1 0 0 0 23 29 1 1 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 0 0 0 0 30 34 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 23 27 1 0 0 0 0 26 30 1 0 0 0 0 > C21H20O13 > 480.38 > 652-78-8 > GOSSYPIN $$$$ -- StrEd -- 71 79 0 0 1 0 0 0 0 0 0 0.6990 2.3828 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1521 1.9166 0.0000 C 0 0 1 0 0 0 0 0 0 0.6990 3.3768 0.0000 C 0 0 1 0 0 0 0 0 0 1.6434 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0.8356 1.2520 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0158 2.4198 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1894 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 1.6806 3.6626 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1335 3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0.8544 4.3896 0.0000 C 0 0 0 0 0 0 0 0 0 2.2338 2.8613 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8733 1.9355 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9972 3.4328 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0344 0.4628 0.0000 C 0 0 0 0 0 0 0 0 0 2.0037 4.6008 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8919 0.9660 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7367 2.4759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8546 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 1.4508 5.4024 0.0000 C 0 0 0 0 0 0 0 0 0 2.9419 4.8867 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7556 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6004 1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 2.0596 6.1914 0.0000 O 0 0 0 0 0 0 0 0 0 2.9605 5.8434 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6004 1.0034 0.0000 C 0 0 2 0 0 0 0 0 0 3.7621 6.4152 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4578 0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4765 -0.4442 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6377 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3588 -0.9041 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6751 -1.9355 0.0000 C 0 0 1 0 0 0 0 0 0 -5.3588 -1.8796 0.0000 C 0 0 1 0 0 0 0 0 0 -4.5139 -2.3953 0.0000 C 0 0 1 0 0 0 0 0 0 -2.8114 -2.4512 0.0000 O 0 0 0 0 0 0 0 0 0 -6.2350 -2.3579 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5511 -3.4142 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7123 -3.9299 0.0000 C 0 0 1 0 0 0 0 0 0 -2.8488 -3.4514 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7558 -4.9055 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9912 -3.9671 0.0000 C 0 0 1 0 0 0 0 0 0 -2.8860 -5.4212 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0286 -4.9427 0.0000 C 0 0 1 0 0 0 0 0 0 -1.1277 -3.4889 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9482 -6.4152 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1838 -5.4396 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3012 -4.9799 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2828 -4.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0.5313 -5.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0.5687 -3.5075 0.0000 C 0 0 1 0 0 0 0 0 0 1.4136 -5.0172 0.0000 C 0 0 1 0 0 0 0 0 0 1.4322 -4.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0.5871 -2.5382 0.0000 O 0 0 0 0 0 0 0 0 0 2.2522 -5.5329 0.0000 C 0 0 0 0 0 0 0 0 0 2.2896 -3.5633 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2454 -2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 3.4018 -2.6498 0.0000 C 0 0 2 0 0 0 0 0 0 -1.0903 -2.4884 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2082 -1.0406 0.0000 O 0 0 0 0 0 0 0 0 0 4.2964 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 2.8051 -1.8608 0.0000 C 0 0 1 0 0 0 0 0 0 4.7996 -1.7677 0.0000 C 0 0 1 0 0 0 0 0 0 3.2899 -1.0222 0.0000 C 0 0 2 0 0 0 0 0 0 1.8484 -1.8236 0.0000 O 0 0 0 0 0 0 0 0 0 4.2592 -0.9662 0.0000 C 0 0 2 0 0 0 0 0 0 5.7691 -1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 2.7309 -0.1585 0.0000 O 0 0 0 0 0 0 0 0 0 4.7065 -0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 6.2350 -0.8854 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1521 3.1469 0.0000 H 0 0 0 0 0 0 0 0 0 -1.0531 1.3637 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8919 -0.1771 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 1 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 6 0 0 0 32 35 1 1 0 0 0 33 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 1 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 6 0 0 0 41 44 1 1 0 0 0 42 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 1 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 6 0 0 0 50 53 1 1 0 0 0 51 54 1 6 0 0 0 52 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 2 0 0 0 0 56 59 1 1 0 0 0 56 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 6 0 0 0 61 64 1 0 0 0 0 61 65 1 1 0 0 0 62 66 1 1 0 0 0 64 67 1 6 0 0 0 65 68 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 14 16 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 32 33 1 0 0 0 0 41 42 1 0 0 0 0 50 51 1 0 0 0 0 62 64 1 0 0 0 0 2 69 1 1 0 0 0 6 70 1 6 0 0 0 16 71 1 1 0 0 0 > C49H76O19 > 969.13 > 17575-20-1 > LANATOSIDE A $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0239 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0.3137 0.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0.6140 -1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0075 -0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 1.3052 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 1.6029 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6428 0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 1.9484 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6422 0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 2.9400 0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2855 0.8454 0.0000 O 0 0 0 0 0 0 0 0 0 3.2855 1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 6 8 2 0 0 0 0 > C10H10O2 > 162.188 > 1963-36-6 > 4-METHOXYCINNAMALDEHYDE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 1.7623 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9283 0.5503 0.0000 C 0 0 0 0 0 0 0 0 0 2.6600 0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 1.6900 -0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0.0250 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.9951 1.5538 0.0000 O 0 0 0 0 0 0 0 0 0 3.5022 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 2.7324 1.4314 0.0000 O 0 0 0 0 0 0 0 0 0 2.5238 -1.5538 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7922 0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 3.4215 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6900 0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5238 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7623 -0.7533 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4215 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6600 -1.1980 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5022 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 9 11 1 0 0 0 0 16 17 1 0 0 0 0 > C15H12O2 > 224.259 > 1214-47-7 > 2'-HYDROXYCHALCONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.1203 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0.5512 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8643 -0.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0.7005 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 1.5478 0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0121 1.6393 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2806 -1.0808 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4371 0.6354 0.0000 O 0 0 0 0 0 0 0 0 0 1.7043 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 2.1279 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2844 -1.1723 0.0000 C 0 0 0 0 0 0 0 0 0 2.2844 -1.6393 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 > C8H7IO3 > 278.046 > 4068-75-1 > METHYL 5-IODOSALICYLATE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.8640 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0072 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8640 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7329 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0072 -2.0012 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0072 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5993 -0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0.8569 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 1.7281 -1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0072 2.0012 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5993 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 7 9 1 0 0 0 0 > C8H7BrO3 > 231.046 > 5034-74-2 > 5-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0 0 0.0241 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8671 -0.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0.8598 -0.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0.0770 1.2259 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7051 0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9248 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 1.7629 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6035 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 2.6035 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 > C7H12O2 > 128.171 > 5837-78-5 > ETHYL TIGLATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.2443 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.2467 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0.2467 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2479 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 1.2526 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2443 -1.7364 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2526 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2443 1.7364 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7532 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7532 -0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 1.7532 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 7 11 2 0 0 0 0 > C8H6Cl2O > 189.04 > 2040-05-3 > 2,6-DICHLOROACETOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.9208 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 1.0678 0.7946 0.0000 C 0 0 0 0 0 0 0 0 0 1.7201 -0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7837 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0.2757 1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 1.9923 1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 2.5074 -1.4229 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6416 1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7202 -0.3202 0.0000 N 0 3 0 0 0 0 0 0 0 -2.5074 0.2913 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8574 -1.3097 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 9 2 0 0 0 0 > C8H6N2O2 > 162.148 > 939-83-3 > 2-METHYL-5-NITROBENZONITRILE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0 0 3.2877 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 2.6802 -0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 2.9026 0.9312 0.0000 C 0 0 0 0 0 0 0 0 0 4.2884 -0.1053 0.0000 N 0 3 0 0 0 0 0 0 0 1.6837 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 1.9099 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 4.9039 0.6690 0.0000 O 0 0 0 0 0 0 0 0 0 4.6737 -1.0383 0.0000 O 0 5 0 0 0 0 0 0 0 1.2905 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0.3017 0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2900 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2865 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8980 -1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6718 0.6453 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8947 -0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6725 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2879 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2845 0.1131 0.0000 N 0 3 0 0 0 0 0 0 0 -4.6697 1.0383 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9039 -0.6690 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 6 9 1 0 0 0 0 16 17 1 0 0 0 0 > C14H10N2O4 > 270.244 > 2501-02-2 > 4,4'-DINITROSTILBENE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -0.4273 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4273 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0.4297 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0.4297 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 0.9931 0.0000 N 0 3 0 0 0 0 0 0 0 1.2940 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1655 -0.4923 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2916 -1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 1.2940 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1655 0.4948 0.0000 O 0 5 0 0 0 0 0 0 0 2.1655 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 2.1655 0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 2.1655 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 2.1655 1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 7 10 1 0 0 0 0 > C9H9NO6 > 227.174 > 4998-07-6 > 4,5-DIMETHOXY-2-NITROBENZOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.3038 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 1.0901 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0.4518 1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6076 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 2.0296 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.3991 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3940 0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 2.1803 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 2.8185 -0.6179 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3309 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 3.1172 1.3505 0.0000 O 0 0 0 0 0 0 0 0 0 2.6679 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4816 -0.8298 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1172 0.7736 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 6 8 1 0 0 0 0 > C10H11NO3 > 193.202 > 19272-90-3 > 4-HYDROXY-3-METHOXYCINNAMIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.1300 0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8306 0.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0.8306 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0.4093 1.8007 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1050 -0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5288 1.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0.5514 -0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 1.8080 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 1.3843 2.0487 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4093 -1.0857 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5037 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 2.5037 -0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6813 -2.0487 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 2 0 0 0 0 > C9H11BrO3 > 247.089 > 2675-79-8 > 1-BROMO-3,4,5-TRIMETHOXYBENZENE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0 0 -1.3568 0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2240 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3568 -0.6688 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4928 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0977 0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2240 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2240 -1.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0.3616 0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4928 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0977 -0.6688 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1745 2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 1.1296 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9680 -1.1713 0.0000 O 0 0 0 0 0 0 0 0 0 2.0736 0.6368 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7856 -2.1567 0.0000 C 0 0 0 0 0 0 0 0 0 2.2560 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 2.8351 1.2865 0.0000 C 0 0 0 0 0 0 0 0 0 3.2063 -0.6688 0.0000 C 0 0 0 0 0 0 0 0 0 3.7857 0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 3.9680 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 7 10 1 0 0 0 0 19 20 2 0 0 0 0 > C17H16O3 > 268.312 > 2',4'-DIMETHOXYCHALCONE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 1.8869 -0.2144 0.0000 C 0 0 0 0 0 0 0 0 0 1.0610 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 1.8032 0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 2.7928 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0.1482 -0.3503 0.0000 C 0 0 0 0 0 0 0 0 0 1.1447 -1.7823 0.0000 O 0 0 0 0 0 0 0 0 0 2.6290 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 3.6151 -0.0715 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6533 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 3.5315 0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5663 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 4.3677 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6428 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3851 -1.0646 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5489 0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2946 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3781 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2840 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3677 1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 10 2 0 0 0 0 16 17 2 0 0 0 0 > C17H16O2 > 252.313 > 50990-40-4 > 4'-METHYL-4-METHOXYCHALCONE $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0 0 1.3195 -0.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0.3898 0.2929 0.0000 N 0 0 0 0 0 0 0 0 0 2.1136 0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 1.4503 -1.0726 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3898 -0.2979 0.0000 N 0 0 0 0 0 0 0 0 0 3.0506 0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3122 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1136 -0.5182 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4430 1.0726 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0506 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 > C4H6N2O4 > 146.103 > 2446-84-6 > AZODICARBOXYLIC ACID DIMETHYL ESTER $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.4983 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0.0120 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0120 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4948 -0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 1.0158 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0.9773 -1.3142 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5368 -2.1496 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.9834 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0220 -1.2493 0.0000 O 0 0 0 0 0 0 0 0 0 1.4948 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 1.5334 1.2638 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9848 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 2.5010 -0.4790 0.0000 O 0 0 0 0 0 0 0 0 0 1.0543 2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 2.9848 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 6 10 2 0 0 0 0 > C10H11BrO4 > 275.099 > METHYL 6-BROMO-3,4-DIMETHOXYBENZOATE $$$$ -- StrEd -- 40 39 0 0 0 0 0 0 0 0 0 5.6949 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 6.5706 -0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 4.8090 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 5.7166 1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 7.4565 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 3.9444 0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 8.3211 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 3.0474 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 9.2181 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1833 0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 10.0823 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 9.2504 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 1.2969 -0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 2.2152 1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 10.9686 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0.4217 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 11.8332 -0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4217 -0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 12.7302 -0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2969 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 13.6161 -0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 12.7625 0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1833 -0.1732 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0474 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2152 -1.1782 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9444 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8090 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6949 -0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5706 0.4106 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7166 -1.0914 0.0000 C 0 0 0 0 0 0 0 0 0 -7.4565 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3211 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2181 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0823 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2504 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 -10.9686 0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 -11.8332 0.5515 0.0000 C 0 0 0 0 0 0 0 0 0 -12.7302 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 -12.7625 -0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 -13.6161 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 > C40H56 > 536.88 > 502-65-8 > LYCOPENE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.3961 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 1.3137 0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0.2926 -1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4033 0.1734 0.0000 O 0 0 0 0 0 0 0 0 0 2.1276 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 1.4245 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 1.1066 -1.9916 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3208 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 2.0242 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 1.5280 1.9916 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4245 -1.2161 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1276 0.3564 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 3 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 7 9 1 0 0 0 0 > C9H7NO2 > 161.16 > 5715-02-6 > 2-ACETOXYBENZONITRILE $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0 0 -0.8307 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0.8307 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8307 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6639 1.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0.8307 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 1.6639 1.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6639 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4993 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 1.6639 -0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 2.4993 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.1991 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4993 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.4993 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8451 -1.6855 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 5 7 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 > C13H10N2 > 194.236 > 13629-22-6 > 9-FLUORENONE HYDRAZONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4863 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8112 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0.4863 0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1434 1.5069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1541 -0.9436 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8006 -0.3779 0.0000 O 0 0 0 0 0 0 0 0 0 1.1434 0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0.8112 1.8920 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1279 1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0.8112 -0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4863 -1.8920 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1279 -1.3263 0.0000 C 0 0 0 0 0 0 0 0 0 2.1279 0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 1.4683 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 7 10 2 0 0 0 0 > C10H12O4 > 196.203 > 483-54-5 > 2,3-DIMETHOXY-5,6-DIMETHYL-P-BENZOQUINONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 1.2652 -0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0.7517 0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0.7641 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 2.2675 -0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2351 0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2228 -1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 2.7624 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7394 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 2.2551 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 3.7738 0.4597 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7416 -0.4565 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2581 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2603 0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7615 -0.4688 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7738 1.2529 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 6 8 2 0 0 0 0 > C10H10O5 > 210.186 > 20872-29-1 > 4-ACETOXYPHENOXYACETIC ACID $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 0.4112 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 1.2496 -0.9930 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4750 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0.4750 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 2.1485 -0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3133 -0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3474 1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 2.2124 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 2.9901 -1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2496 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2122 -0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 3.1144 0.8942 0.0000 C 0 0 0 0 0 0 0 0 0 3.8891 -0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0507 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 3.9528 0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9869 0.7571 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9528 -0.6807 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 7 10 2 0 0 0 0 13 15 2 0 0 0 0 > C14H12O3 > 228.247 > 32852-81-6 > 3-PHENOXYPHENYLACETIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4236 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4040 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3054 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0.4211 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0.4655 -0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1551 1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 1.2980 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0.4902 -1.2585 0.0000 O 0 0 0 0 0 0 0 0 0 1.3226 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0392 1.6575 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1378 0.1749 0.0000 O 0 0 0 0 0 0 0 0 0 2.1551 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3522 -1.7782 0.0000 C 0 0 0 0 0 0 0 0 0 3.0392 1.2980 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 7 9 1 0 0 0 0 > C10H12O4 > 196.203 > 4670-10-4 > 3,5-DIMETHOXYPHENYLACETIC ACID $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 0.9677 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 1.3066 -0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0058 0.3547 0.0000 O 0 0 0 0 0 0 0 0 0 1.6195 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 2.2943 -0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0.6546 -1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6546 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 2.6015 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 2.9461 -0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 2.6274 -1.8823 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3187 -1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0.9878 -2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6397 -0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 3.2592 1.5233 0.0000 O 0 0 0 0 0 0 0 0 0 3.6181 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9756 0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2943 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 2.9204 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9663 0.9002 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2792 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6181 0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 20 21 1 0 0 0 0 > C17H14O4 > 282.296 > 21392-57-4 > 5,7-DIMETHOXYFLAVONE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 1.3430 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 1.0912 0.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0.6268 -1.4046 0.0000 C 0 0 0 0 0 0 0 0 0 2.3111 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0.1203 0.5175 0.0000 O 0 0 0 0 0 0 0 0 0 1.8047 0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3189 -1.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0.8870 -2.3727 0.0000 O 0 0 0 0 0 0 0 0 0 3.0274 -0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 2.5685 -1.9363 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5792 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 2.7756 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5473 0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 3.4891 1.4018 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7963 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2581 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 3.2316 2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7729 1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2289 -0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4891 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 19 20 1 0 0 0 0 > C16H12O4 > 268.269 > 520-28-5 > TECTOCHRYSIN $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 1.6479 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 1.3081 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 1.0026 1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 2.6332 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0.3123 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 1.9534 -0.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0.0139 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 3.2822 0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3123 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0244 -1.1086 0.0000 O 0 0 0 0 0 0 0 0 0 2.9387 -0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 1.6063 -1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 4.2709 0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3079 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9498 1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6446 -0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9386 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6334 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2821 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2709 -0.0920 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 18 19 1 0 0 0 0 > C15H10O5 > 270.241 > 446-72-0 > GENISTEIN $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 -0.4896 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.8627 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0036 -0.8627 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5028 -0.0036 0.0000 Br 0 0 0 0 0 0 0 0 0 1.0023 0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 1.0023 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 1.5028 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 > C4H3BrN2 > 158.985 > 4595-60-2 > 2-BROMOPYRIMIDINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0011 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 0.0011 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0.8656 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8656 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8656 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0.8656 -1.5002 0.0000 F 0 0 0 0 0 0 0 0 0 1.7300 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0.8656 1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7324 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7324 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 2.5968 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5968 -1.5002 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 9 10 1 0 0 0 0 > C9H8F2O > 170.159 > 85068-30-0 > 2',4'-DIFLUOROPROPIOPHENONE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 0.2046 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1974 0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3683 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 1.2010 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1962 1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3647 -0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 1.7858 0.7390 0.0000 O 0 0 0 0 0 0 0 0 0 1.6173 -0.9795 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7834 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 2.7847 0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7847 0.3154 0.0000 O 0 5 0 0 0 0 0 0 0 -2.7124 -1.0325 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 2 0 0 0 0 > C8H7NaO3 > 174.132 > 5026-62-0 > METHYL 4-HYDROXYBENZOATE SODIUM SALT $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 -0.1811 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0.7791 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8602 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4903 0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 1.4632 0.5194 0.0000 O 0 0 0 0 0 0 0 0 0 1.0857 -1.1681 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8458 -0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4683 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 2.4412 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1448 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 3.1279 1.0389 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1279 0.6487 0.0000 O 0 5 0 0 0 0 0 0 0 -3.0190 -0.7855 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 8 10 1 0 0 0 0 > C9H9NaO3 > 188.158 > 35285-68-8 > ETHYL 4-HYDROXYBENZOATE SODIUM SALT $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0 0 -3.4061 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4894 -0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4948 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2244 -0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6709 0.1429 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4005 -1.4098 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4117 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1365 -0.1528 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7542 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2300 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0.0394 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1469 1.2423 0.0000 O 0 0 0 0 0 0 0 0 0 0.9464 -0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 1.7697 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 2.6816 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 3.4950 0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 4.4117 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 5.2351 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 6.1469 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 10 2 0 0 0 0 > C16H24O3 > 264.365 > 38713-56-3 > 4-HYDROXYBENZOIC ACID N-NONYL ESTER $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4027 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4076 -0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0.3310 0.6325 0.0000 C 0 0 0 0 0 0 0 0 0 1.3142 -0.7930 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3143 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5658 1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 2.1418 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3934 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1419 -1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 3.0484 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0484 -0.6325 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 6 8 2 0 0 0 0 > C9H10O2 > 150.177 > 22924-15-8 > 3-ETHOXYBENZALDEHYDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.7260 0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 1.4605 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2227 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0.9620 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 2.4188 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 1.2220 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9524 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 1.9227 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 2.6524 0.7682 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9155 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1491 -0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6524 0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 8 9 1 0 0 0 0 > C10H10O2 > 162.188 > 2373-76-4 > 2-METHYLCINNAMIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.1665 -0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4941 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8321 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0.8063 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4772 0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8151 -0.7437 0.0000 C 0 0 0 0 0 0 0 0 0 1.4720 0.3521 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1402 0.1907 0.0000 C 0 0 0 0 0 0 0 0 0 2.4550 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1258 0.3878 0.0000 O 0 0 0 0 0 0 0 0 0 2.7751 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 3.1258 0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 6 8 2 0 0 0 0 > C10H10O2 > 162.188 > 3160-35-8 > 4-HYDROXYBENZYLIDENEACETONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4198 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0.4124 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3748 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3145 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 1.3071 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0.5048 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1541 0.1513 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3520 -1.3806 0.0000 O 0 0 0 0 0 0 0 0 0 1.3520 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 2.1542 -0.5335 0.0000 N 0 3 0 0 0 0 0 0 0 -3.0488 -0.3036 0.0000 N 0 0 0 0 0 0 0 0 0 3.0488 -0.0787 0.0000 O 0 0 0 0 0 0 0 0 0 2.1092 -1.5382 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 6 9 1 0 0 0 0 > C7H7N3O3 > 181.151 > 618-94-0 > 3-NITROBENZHYDRAZIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.1481 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0.5116 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0.1553 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1302 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 1.4914 -0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 1.1399 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7971 0.5922 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4384 -1.0978 0.0000 O 0 0 0 0 0 0 0 0 0 1.8019 0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 2.1654 -1.2157 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7841 0.3852 0.0000 N 0 0 0 0 0 0 0 0 0 2.7841 0.6764 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 > C7H9N3O2 > 167.167 > 7450-57-9 > 3-AMINO-4-HYDROXYBENZHYDRAZIDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.5345 -0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0.1373 0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2359 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5071 0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 1.1171 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0.7271 -1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8056 1.1520 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1956 -0.5332 0.0000 O 0 0 0 0 0 0 0 0 0 1.4084 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 1.7984 1.2074 0.0000 N 0 3 0 0 0 0 0 0 0 1.0184 -2.1679 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7855 1.3735 0.0000 N 0 0 0 0 0 0 0 0 0 1.5072 2.1679 0.0000 O 0 0 0 0 0 0 0 0 0 2.7855 0.9883 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 6 9 2 0 0 0 0 > C7H8N4O3 > 196.166 > 3-AMINO-5-NITROBENZHYDRAZIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.6439 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 1.3058 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3262 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0.9568 1.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0.9953 -1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 2.2952 -0.1685 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6439 -0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0.2876 2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0.0156 -1.5237 0.0000 C 0 0 0 0 0 0 0 0 0 1.6669 -2.0702 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6236 -0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2952 -0.2335 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 7 9 2 0 0 0 0 > C8H8O4 > 168.149 > 3934-87-0 > 3,4-DIHYDROXY-5-METHOXYBENZALDEHYDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4935 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4996 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.9941 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0.9941 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0003 0.8630 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0003 -0.8630 0.0000 O 0 0 0 0 0 0 0 0 0 1.4996 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0113 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 2.5083 -0.0036 0.0000 N 0 0 0 0 0 0 0 0 0 3.0113 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H11NO2 > 165.192 > 18358-63-9 > METHYL 4-METHYLAMINOBENZOATE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4936 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0578 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0.0723 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4882 0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0.9296 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6237 -1.2739 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.0668 1.1944 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4996 0.5971 0.0000 N 0 0 0 0 0 0 0 0 0 1.4979 0.2913 0.0000 C 0 0 0 0 0 0 0 0 0 2.4996 0.2191 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H3Cl2N > 172.013 > 6574-98-7 > 2,4-DICHLOROBENZONITRILE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.5201 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9993 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4744 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0451 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4744 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0036 -0.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0.9993 -0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5749 1.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0.5201 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4779 -1.7483 0.0000 C 0 0 0 0 0 0 0 0 0 2.0036 -0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 2.4779 0.1204 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 7 9 1 0 0 0 0 > C9H9NO2 > 163.176 > 5312-97-0 > 2,5-DIMETHOXYBENZONITRILE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4936 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0.1084 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1108 1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4856 0.0505 0.0000 C 0 0 0 0 0 0 0 0 0 1.1076 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0.8668 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4849 -0.0698 0.0000 N 0 0 0 0 0 0 0 0 0 1.4856 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 1.7192 -1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 2.4849 0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C9H9N > 131.177 > 22884-95-3 > 3,4-DIMETHYLBENZONITRILE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.1662 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0.4621 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0.1709 1.6272 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1530 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 1.4467 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0.1107 -1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 1.1530 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8006 1.2854 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5045 -0.4140 0.0000 O 0 0 0 0 0 0 0 0 0 1.7981 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0.7486 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7875 1.1169 0.0000 C 0 0 0 0 0 0 0 0 0 2.7875 1.1819 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 > C9H11NO3 > 181.191 > 27492-84-8 > METHYL 4-AMINO-2-METHOXYBENZOATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0000 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0.8520 -0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8713 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0.0192 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7288 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7288 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0.8961 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 1.7564 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 2.5891 -1.0161 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6084 -0.8864 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7039 0.5804 0.0000 O 0 0 0 0 0 0 0 0 0 3.4741 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4741 -0.3599 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 7 8 1 0 0 0 0 > C10H12O3 > 180.203 > 18927-05-4 > METHYL 3-METHOXYPHENYLACETATE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.8018 -0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0.1681 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4476 -0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1531 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0.8079 0.5496 0.0000 N 0 0 0 0 0 0 0 0 0 0.5135 -1.1502 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4385 -0.6427 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1443 1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 1.7989 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7839 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 2.1443 -0.5436 0.0000 C 0 0 0 0 0 0 0 0 0 2.4445 1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7839 0.4505 0.0000 C 0 0 0 0 0 0 0 0 0 3.1352 -0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 3.4295 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 3.7839 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 8 10 1 0 0 0 0 15 16 1 0 0 0 0 > C14H13NO > 211.263 > 6833-18-7 > 4-METHYLBENZANILIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4936 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 1.5047 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9943 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9943 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 2.0055 0.8619 0.0000 O 0 0 0 0 0 0 0 0 0 2.0055 -0.8619 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5047 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 3.0142 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5063 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0142 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 9 2 0 0 0 0 > C10H10O2 > 162.188 > 1076-96-6 > METHYL 4-VINYLBENZOATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.7354 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 1.2458 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2611 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 1.2458 -1.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0.7427 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 2.2520 0.4273 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7522 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0.7354 -2.1726 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2611 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 2.7600 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7585 0.4273 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7522 2.1726 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.2592 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7600 -1.2675 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 3 0 0 0 0 7 9 1 0 0 0 0 > C10H10BrNO2 > 256.099 > 51655-39-1 > 2-BROMO-4,5-DIMETHOXYPHENYLACETONITRILE $$$$ -- StrEd -- 27 30 0 0 0 0 0 0 0 0 0 -1.6938 -0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4416 -1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9815 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6622 -0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4695 -1.8441 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1539 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0242 -0.1669 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3709 -1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0.2245 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1149 -2.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0.6772 0.5196 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3393 -0.7829 0.0000 O 0 0 0 0 0 0 0 0 0 1.1854 -1.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0.4249 1.4879 0.0000 C 0 0 0 0 0 0 0 0 0 1.4451 -2.3747 0.0000 C 0 0 0 0 0 0 0 0 0 1.1335 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 2.4062 -2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 2.1019 1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0.8811 3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 2.6584 -3.6028 0.0000 C 0 0 0 0 0 0 0 0 0 3.1185 -1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 2.8143 2.6344 0.0000 C 0 0 0 0 0 0 0 0 0 1.5936 3.8662 0.0000 C 0 0 0 0 0 0 0 0 0 3.6306 -3.8662 0.0000 C 0 0 0 0 0 0 0 0 0 4.0870 -2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 2.5546 3.6028 0.0000 C 0 0 0 0 0 0 0 0 0 4.3393 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 24 27 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 > C23H18O4 > 358.39 > 909-84-2 > ESCULETIN DIBENZYL ETHER $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 1.3174 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0.3971 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 1.4278 0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 2.1307 -0.8668 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4004 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0.6114 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 3.0572 -0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2900 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3174 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 3.1581 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 3.8704 -1.0496 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1337 0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0572 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1613 -1.3080 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8704 0.2648 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 6 8 2 0 0 0 0 > C11H10O4 > 206.198 > 20375-42-2 > 3-ACETOXYCINNAMIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.7114 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1529 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2757 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7152 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0.8365 0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5885 1.8030 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7113 -0.8979 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2833 -0.6788 0.0000 O 0 0 0 0 0 0 0 0 0 1.2795 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 1.4046 1.6538 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1471 -1.8030 0.0000 O 0 0 0 0 0 0 0 0 0 2.2833 -0.1444 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 7 9 2 0 0 0 0 > C7H6Br2O3 > 297.931 > 4950-06-5 > 2,3-DIBROMO-4,5-DIHYDROXYBENZYL ALCOHOL $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.5766 -0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0.1529 -0.7897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3672 0.8523 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5396 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 1.1134 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0.5766 1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2835 0.2456 0.0000 O 0 0 0 0 0 0 0 0 0 1.3229 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 1.8526 -1.1628 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2835 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C7H7BrO2 > 203.035 > 29922-56-3 > 3-BROMO-4-HYDROXYBENZYL ALCOHOL $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.8619 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7310 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0.8571 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 -1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7310 -1.0016 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.7310 2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0.8571 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 1.7310 0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0048 -2.0006 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7310 -1.0016 0.0000 O 0 0 0 0 0 0 0 0 0 1.7310 2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 6 9 2 0 0 0 0 > C8H6Br2O3 > 309.942 > 2973-75-3 > 2,3-DIBROMO-4-HYDROXY-5-METHOXYBENZALDEHYDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.6390 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3285 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0.0205 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6258 -0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0.6390 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2949 0.1142 0.0000 O 0 0 0 0 0 0 0 0 0 1.3129 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.9543 1.6956 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6763 -1.6956 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2949 0.2058 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 2 0 0 0 0 > C7H4Br2O2 > 279.916 > 2973-77-5 > 3,5-DIBROMO-4-HYDROXYBENZALDEHYDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.6390 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3285 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0.0205 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6258 -0.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0.6390 0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2949 0.1142 0.0000 O 0 0 0 0 0 0 0 0 0 1.3129 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.9543 1.6956 0.0000 I 0 0 0 0 0 0 0 0 0 1.6763 -1.6956 0.0000 I 0 0 0 0 0 0 0 0 0 2.2949 0.2058 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 2 0 0 0 0 > C7H4I2O2 > 373.92 > 1948-40-9 > 3,5-DIIODO-4-HYDROXYBENZALDEHYDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.9906 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.5790 0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0.4033 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 1.9920 -0.0975 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4032 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 1.1712 1.7225 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.5862 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0.8077 -1.7225 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5891 0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9906 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9944 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5891 -0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4037 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 10 2 0 0 0 0 > C8H6Br2O3 > 309.942 > 4073-35-2 > 3,5-DIBROMO-4-METHOXYBENZOIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.9881 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 1.3154 -0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 1.6524 1.2204 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6439 -0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0.6439 -1.2204 0.0000 C 0 0 0 0 0 0 0 0 0 2.2951 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 1.3347 2.1736 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3262 -1.0254 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6308 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0.9616 -2.1736 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2951 -0.6282 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9509 1.0639 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 6 9 1 0 0 0 0 > C8H8O5 > 184.149 > 3934-84-7 > 3,4-DIHYDROXY-5-METHOXYBENZOIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.9906 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.5790 0.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0.4033 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 1.9920 -0.0975 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4032 1.0195 0.0000 C 0 0 0 0 0 0 0 0 0 1.1712 1.7225 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5862 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0.8077 -1.7225 0.0000 O 0 0 0 0 0 0 0 0 0 2.5891 0.7017 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9906 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9944 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5891 -0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4037 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 10 2 0 0 0 0 > C8H8O5 > 184.149 > 4319-02-2 > 3,5-DIHYDROXY-4-METHOXYBENZOIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4391 0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0.4271 0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4391 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3078 0.7592 0.0000 N 0 3 0 0 0 0 0 0 0 1.2983 0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0.4271 1.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0.4271 -1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1669 0.2659 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2861 1.7482 0.0000 O 0 5 0 0 0 0 0 0 0 1.2983 -0.7496 0.0000 C 0 0 0 0 0 0 0 0 0 1.2766 2.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0.4271 -2.2536 0.0000 O 0 0 0 0 0 0 0 0 0 2.1669 -1.2549 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 > C7H5NO5 > 183.12 > 3,4-DIHYDROXY-6-NITROBENZALDEHYDE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0 0 0.5006 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4886 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 1.0014 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 1.0014 -0.8522 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0014 -0.8522 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0014 0.8738 0.0000 O 0 0 0 0 0 0 0 0 0 2.0051 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0051 -0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 > C6H10O2 > 114.144 > 6622-76-0 > METHYL TIGLATE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.8461 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0.0926 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0459 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5923 1.1482 0.0000 N 0 3 0 0 0 0 0 0 0 0.8460 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0.2997 1.7836 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.2998 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0015 -0.8040 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.3901 2.1351 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5479 0.8328 0.0000 O 0 5 0 0 0 0 0 0 0 0.6366 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 1.8017 0.4453 0.0000 N 0 3 0 0 0 0 0 0 0 -0.5019 -2.1351 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5479 -0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 2.0014 1.4274 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 7 11 2 0 0 0 0 > C6HCl3N2O4 > 271.443 > 1,3-DINITRO-2,4,5-TRICHLOROBENZENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.6804 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0.0542 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0.3095 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 1.6774 -0.2842 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9284 -0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6755 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 2.2964 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2993 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2964 0.2842 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 > C8H9N > 119.166 > 1520-21-4 > 4-AMINOSTYRENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.7091 -0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0.2451 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9630 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4181 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0.9600 0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0.4961 -1.2270 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9346 1.2270 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3869 -0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 1.9317 0.1707 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6437 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 2.6408 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6125 0.7805 0.0000 N 0 0 0 0 0 0 0 0 0 3.6125 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 8 10 2 0 0 0 0 > C10H13NO2 > 179.219 > 94-12-2 > 4-AMINOBENZOIC ACID N-PROPYL ESTER $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.6814 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0.0529 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0.3082 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 1.6712 -0.2866 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9296 -0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6815 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 2.2996 0.4937 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3027 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2996 0.2866 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 > C7H9NO > 123.155 > 61224-32-6 > 4-AMINOBENZYL ALCOHOL $$$$ -- StrEd -- 23 26 0 0 0 0 0 0 0 0 0 -0.8591 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7291 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8591 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0.0220 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5992 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6988 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0055 0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7126 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0.8757 -0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0.0220 -2.0085 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5688 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4692 -0.9842 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5688 -2.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0.8591 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4692 -1.9920 0.0000 C 0 0 0 0 0 0 0 0 0 1.7291 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 1.7291 1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 2.5826 0.4558 0.0000 C 0 0 0 0 0 0 0 0 0 2.5992 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0.8591 2.4904 0.0000 O 0 0 0 0 0 0 0 0 0 3.4527 0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 3.4692 1.9619 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0055 1.9949 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 21 22 1 0 0 0 0 > C20H14O3 > 302.329 > 2'-METHOXY-BETA-NAPHTHOFLAVONE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 -1.3924 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3971 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7896 0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9999 -1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0.1822 0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7894 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9904 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 1.1868 -0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3874 -0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 1.7847 0.7195 0.0000 C 0 0 0 0 0 0 0 0 0 1.5792 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3873 -0.2663 0.0000 O 0 0 0 0 0 0 0 0 0 2.7894 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 2.5838 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7799 0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 3.1864 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1818 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7890 0.7475 0.0000 O 0 0 0 0 0 0 0 0 0 4.1817 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 4.7797 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 4.3873 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 5.7890 0.2383 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 7 9 2 0 0 0 0 14 16 2 0 0 0 0 > C18H16O4 > 296.323 > 63449-52-5 > 4,4'-DIACETOXYSTILBENE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.5705 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4526 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0.2190 0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4925 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0.4526 -0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2589 -1.1939 0.0000 O 0 0 0 0 0 0 0 0 0 1.1410 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2988 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6080 1.7789 0.0000 O 0 0 0 0 0 0 0 0 0 1.2589 -0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1410 -2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 1.9426 1.1939 0.0000 O 0 0 0 0 0 0 0 0 0 2.1833 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 1.8222 2.1953 0.0000 C 0 0 0 0 0 0 0 0 0 2.2988 -1.7789 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 7 10 1 0 0 0 0 > C11H14O4 > 210.23 > 1818-28-6 > 2',4',5'-TRIMETHOXYACETOPHENONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.6165 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9825 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0.3564 -0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2426 -0.9259 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3564 1.5617 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9819 0.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0.9825 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0.7273 -1.2245 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8790 -1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0.6165 1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6056 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3455 1.8627 0.0000 O 0 0 0 0 0 0 0 0 0 1.9819 0.3311 0.0000 O 0 0 0 0 0 0 0 0 0 2.6056 1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 7 10 1 0 0 0 0 > C10H12O4 > 196.203 > 23133-83-7 > 2,4-DIMETHOXY-3-HYDROXYACETOPHENONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -1.1460 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1805 0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3940 -0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8731 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0.5273 -0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6692 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3618 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7061 1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5111 -0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3795 1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0.2792 -1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 1.4927 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 1.7358 0.8667 0.0000 O 0 0 0 0 0 0 0 0 0 2.2101 -0.7945 0.0000 O 0 0 0 0 0 0 0 0 0 2.7061 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 6 11 2 0 0 0 0 > C12H16O3 > 208.257 > 39778-63-7 > 3-TERT-BUTYL-4-HYDROXYBENZOIC ACID METHYL ESTER $$$$ -- StrEd -- 23 26 0 0 0 0 0 0 0 0 0 -1.7302 0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5920 0.7255 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7302 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8652 0.7394 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4708 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5988 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8652 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6057 -1.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4708 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3428 0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4639 2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8652 -2.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0.8513 0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3428 1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0.8513 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 1.7371 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 1.7371 2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 2.5920 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 2.5920 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 3.4776 2.2386 0.0000 O 0 0 0 0 0 0 0 0 0 4.3428 1.7320 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 12 16 1 0 0 0 0 20 21 1 0 0 0 0 > C20H14O3 > 302.329 > 4'-METHOXY-ALPHA-NAPHTHOFLAVONE $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0 0 0.0025 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4580 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 1.0204 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4580 0.8288 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4612 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0.0364 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 1.5195 -0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4711 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9847 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9606 -1.7692 0.0000 O 0 0 0 0 0 0 0 0 0 1.0300 -1.7449 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4386 -2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 2.5325 -0.8578 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9879 -0.0534 0.0000 C 0 0 0 0 0 0 0 0 0 3.0270 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 -3.5018 0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4873 -0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 4.0206 -0.0145 0.0000 O 0 0 0 0 0 0 0 0 0 2.5035 0.8529 0.0000 C 0 0 1 0 0 0 0 0 0 -4.5050 0.7997 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4907 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 4.5052 0.8529 0.0000 C 0 0 1 0 0 0 0 0 0 3.0026 1.7351 0.0000 C 0 0 2 0 0 0 0 0 0 1.5001 0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0043 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 4.0060 1.7351 0.0000 C 0 0 2 0 0 0 0 0 0 5.5182 0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 2.4890 2.6076 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0077 -0.0728 0.0000 O 0 0 0 0 0 0 0 0 0 4.5052 2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 6.0077 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 15 13 1 1 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 6 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 1 0 0 0 23 28 1 1 0 0 0 25 29 1 0 0 0 0 26 30 1 6 0 0 0 27 31 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 > C21H20O10 > 432.38 > 529-59-9 > GENISTIN $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.1588 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0.1588 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0.4790 -0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1483 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 1.1506 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 1.4684 -0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8030 0.3899 0.0000 N 0 0 0 0 0 0 0 0 0 1.8030 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7923 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 2.7923 0.3587 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 2 0 0 0 0 > C7H6ClNO > 155.583 > 3848-36-0 > 4-CHLOROBENZALDEHYDE OXIME $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.1938 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3839 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1938 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 1.1878 -0.3214 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3852 -0.9087 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1950 0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 1.7799 0.4753 0.0000 O 0 0 0 0 0 0 0 0 0 1.5922 -1.2407 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7871 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9748 -1.7222 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.5994 1.7222 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.7812 0.3646 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7812 0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 6 9 1 0 0 0 0 > C8H6Cl2O3 > 221.039 > 3337-59-5 > METHYL 3,5-DICHLORO-4-HYDROXYBENZOATE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.7439 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2407 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2407 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7527 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.7438 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0.7438 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2534 -0.8643 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2534 0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 1.2519 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 1.2519 -1.7358 0.0000 O 0 0 0 0 0 0 0 0 0 1.2519 1.7358 0.0000 O 0 0 0 0 0 0 0 0 0 2.2534 -0.0096 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 > C7H7NO4 > 169.137 > 618-73-5 > 3,4,5-TRIHYDROXYBENZAMIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3997 -0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2817 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0.3924 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3170 -0.4960 0.0000 N 0 3 0 0 0 0 0 0 0 0.6284 1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0883 1.4904 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3194 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4349 -1.4904 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1260 0.0891 0.0000 O 0 5 0 0 0 0 0 0 0 1.4374 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 2.1260 -0.8980 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 10 2 0 0 0 0 > C6H3BrClNO2 > 236.452 > 41513-04-6 > 1-BROMO-4-CHLORO-2-NITROBENZENE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 -0.9906 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6406 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0104 0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3233 1.7978 0.0000 N 0 3 0 0 0 0 0 0 0 -1.3051 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6232 0.2691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.3197 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6708 2.5595 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3061 1.9798 0.0000 O 0 5 0 0 0 0 0 0 0 -0.3146 -1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9525 -1.6105 0.0000 N 0 3 0 0 0 0 0 0 0 1.3102 -0.4536 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6223 -2.5595 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9429 -1.4260 0.0000 O 0 5 0 0 0 0 0 0 0 1.9602 0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 1.6405 -1.3948 0.0000 O 0 0 0 0 0 0 0 0 0 2.9429 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 1 0 0 0 0 7 10 1 0 0 0 0 > C8H5ClN2O6 > 260.59 > 2552-45-6 > METHYL 4-CHLORO-3,5-DINITROBENZOATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.5285 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1408 0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0.2348 -1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 1.5084 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1183 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7355 -1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 1.8070 0.6620 0.0000 O 0 0 0 0 0 0 0 0 0 2.1922 -1.0160 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4193 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8045 0.7271 0.0000 N 0 3 0 0 0 0 0 0 0 2.7845 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3992 -1.1798 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.5108 1.6878 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7845 0.5056 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 6 9 1 0 0 0 0 > C8H6ClNO4 > 215.593 > 14719-83-6 > METHYL 4-CHLORO-3-NITROBENZOATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.8558 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.0541 0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9858 -0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6551 0.5994 0.0000 N 0 3 0 0 0 0 0 0 0 0.8535 -0.2118 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1842 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9103 -1.3770 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5251 1.5985 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5820 0.2143 0.0000 O 0 5 0 0 0 0 0 0 0 0.7307 -1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 1.7803 0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 2.5820 -0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 1.9127 1.1604 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 10 2 0 0 0 0 > C7H6N2O4 > 182.136 > 1588-83-6 > 4-AMINO-3-NITROBENZOIC ACID $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 1.6192 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.6658 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 1.8094 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 2.3777 -0.6525 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0758 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 1.0510 1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 2.7605 1.3051 0.0000 O 0 0 0 0 0 0 0 0 0 2.1803 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0.1120 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0293 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7877 0.6573 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2195 -0.9704 0.0000 O 0 5 0 0 0 0 0 0 0 -2.7605 -1.1533 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 9 2 0 0 0 0 > C8H7NaO4 > 190.131 > 28508-48-7 > 4-HYDROXY-3-METHOXYBENZOIC ACID SODIUM SALT $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.8532 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0469 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0.9254 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 1.6835 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8676 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0.0975 1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 1.8327 1.4104 0.0000 O 0 0 0 0 0 0 0 0 0 2.6054 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 2.1746 0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.3563 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7954 1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7750 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8472 -1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6054 0.2214 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 11 2 0 0 0 0 > C11H14O3 > 194.23 > 66737-88-0 > 3-TERT-BUTYL-4-HYDROXYBENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0000 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8642 -1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0.8642 -1.2578 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8642 0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7356 -0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8642 -2.2544 0.0000 N 0 0 0 0 0 0 0 0 0 1.7356 -0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7356 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8642 1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0144 2.2544 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7284 2.2400 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 6 9 1 0 0 0 0 > C8H9NO3 > 167.164 > 2486-69-3 > 4-AMINO-3-METHOXYBENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -1.4955 0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1102 -0.9240 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8768 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4915 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1140 -1.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0.1141 0.6514 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1023 -0.6514 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8690 1.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0.4915 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 1.4876 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 2.1062 0.3735 0.0000 C 0 0 0 0 0 0 0 0 0 3.1023 0.2398 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H9BrO2 > 229.073 > 52062-92-7 > 4-(2-BROMOETHYL)BENZOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 1.8033 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 1.4454 -0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 1.1659 0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 2.7931 0.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0.4502 -1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0.1733 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 3.4222 -0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 3.1509 1.0932 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1650 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1548 -0.4753 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7950 0.2991 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7848 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1426 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4222 0.9170 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 9 1 0 0 0 0 > C10H8O4 > 192.171 > 19675-63-9 > 4-CARBOXYCINNAMIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 1.7974 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.4374 -0.9306 0.0000 C 0 0 0 0 0 0 0 0 0 1.1633 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 2.7863 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0.4487 -1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0.1662 0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 3.1436 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 3.4261 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1745 -0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1633 -0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8030 0.2908 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7945 0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1518 -0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4261 0.9168 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 9 1 0 0 0 0 > C12H14O2 > 190.242 > 116373-36-5 > 4-ISOPROPYLCINNAMIC ACID $$$$ -- StrEd -- 28 31 0 0 0 0 0 0 0 0 0 -1.3766 -0.6944 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5721 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2604 -1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3035 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4558 -1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0.3274 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6975 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3395 -2.0925 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0619 -2.2945 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4167 0.6823 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1020 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0.4528 -1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 1.1381 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0.2110 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6122 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0.0949 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9919 -1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3376 1.0769 0.0000 C 0 0 0 0 0 0 0 0 0 1.3737 -1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 2.0589 -0.2845 0.0000 C 0 0 0 0 0 0 0 0 0 1.0188 1.0921 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7285 2.2792 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7905 -2.4964 0.0000 O 0 0 0 0 0 0 0 0 0 2.1751 -1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 1.4930 -2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 2.8635 0.2968 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9301 2.8787 0.0000 C 0 0 0 0 0 0 0 0 0 3.7905 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 12 6 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 15 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 26 28 1 0 0 0 0 8 12 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 20 24 2 0 0 0 0 > C22H28O6 > 388.46 > 76-78-8 > QUASSIN $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.8162 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -0.7680 0.0000 S 0 0 0 0 0 0 0 0 0 0.5008 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 1.7649 -0.4888 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8066 -0.1758 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4935 0.7680 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7649 -0.4888 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 > C3H3BrN2S > 179.04 > 3034-22-8 > 5-BROMO-THIAZOL-2-YLAMINE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.8129 0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 1.6268 -0.2023 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0951 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0.9043 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 2.5445 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 1.5426 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9115 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 1.8147 1.7822 0.0000 C 0 0 0 0 0 0 0 0 0 2.6360 1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0.6298 -1.6257 0.0000 O 0 0 0 0 0 0 0 0 0 2.3543 -1.7822 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8146 0.1012 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9061 -0.8839 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6360 0.6815 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 8 9 1 0 0 0 0 > C10H10O4 > 194.187 > 776-79-4 > 2-CARBOXYBENZENEPROPANOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -1.4951 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9843 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4910 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9946 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0.0091 0.8836 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4951 1.7505 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9941 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4951 -1.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0.5122 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4910 -1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 1.5080 1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0044 -2.5968 0.0000 N 0 0 0 0 0 0 0 0 0 2.0086 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 3.0044 2.5968 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 8 10 1 0 0 0 0 > C11H15NO2 > 193.246 > 94-25-7 > BUTAMBEN $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.2059 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3670 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1962 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 1.2022 -0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3635 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1950 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 1.7871 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 1.6187 -1.0061 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7823 0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 2.7836 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7836 0.2912 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C9H11NO > 149.192 > 70-69-9 > 4'-AMINOPROPIOPHENONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0000 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.8139 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0.0962 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9102 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7240 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 1.0091 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7240 0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0091 -1.4009 0.0000 O 0 0 0 0 0 0 0 0 0 1.8284 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 2.5461 -0.7575 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6424 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 3.4644 -0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4644 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 6 9 1 0 0 0 0 > C10H12O3 > 180.203 > 10259-22-0 > ETHYL 3-METHOXYBENZOATE $$$$ -- StrEd -- 22 21 0 0 0 0 0 0 0 0 0 0.0000 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8616 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0.8616 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0.8616 0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8616 0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7261 -1.2401 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8616 -2.7487 0.0000 O 0 0 0 0 0 0 0 0 0 1.7261 -1.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0.8616 -2.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0.8616 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 1.7261 -0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8616 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7261 -0.2437 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5959 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 2.5959 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 1.7261 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7261 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4686 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 3.4686 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 1.7261 2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7261 2.7487 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 > C14H20O8 > 316.31 > 6174-95-4 > TETRAETHYL ETHYLENETETRACARBOXYLATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.6801 -0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0040 -1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0.3791 0.6419 0.0000 C 0 0 0 0 0 0 0 0 0 1.6548 -0.5257 0.0000 S 0 0 0 0 0 0 0 0 0 -0.9707 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5850 0.8638 0.0000 C 0 0 0 0 0 0 0 0 0 2.3389 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2692 0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 1.5439 0.8136 0.0000 F 0 0 0 0 0 0 0 0 0 3.2290 -0.2615 0.0000 F 0 0 0 0 0 0 0 0 0 2.8856 1.0460 0.0000 F 0 0 0 0 0 0 0 0 0 -2.2465 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2290 0.5626 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 7 4 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 3 0 0 0 0 6 8 1 0 0 0 0 > C8H4F3NS > 203.188 > 332-26-3 > 4-(TRIFLUOROMETHYLTHIO)BENZONITRILE $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.4961 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 1.5052 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9995 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9995 -0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5052 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 > C5H5NO > 95.101 > 108-96-3 > 4-HYDROXYPYRIDINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.8403 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0.0362 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8403 -1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7071 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0.8813 0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0.0362 1.5096 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7071 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5810 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 1.7529 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5810 -1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 2.5810 -0.0506 0.0000 N 0 0 0 0 0 0 0 0 0 1.7624 1.4639 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 8 10 1 0 0 0 0 > C8H8N2OS > 180.23 > 614-23-3 > 1-BENZOYL-2-THIOUREA $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.4274 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4274 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3013 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 0.9991 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3013 0.9991 0.0000 F 0 0 0 0 0 0 0 0 0 1.3013 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 1.3013 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 > C6H6FN > 111.119 > 2369-18-8 > 2-FLUORO-3-METHYLPYRIDINE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4335 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4334 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0.4335 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 1.3003 0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3003 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4334 1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4334 -1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 1.3003 -1.4978 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3003 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 7 9 2 0 0 0 0 > C6H5FO2 > 128.103 > 363-52-0 > 3-FLUOROCATECHOL $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4935 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0.0722 0.4441 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0506 -1.2772 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4975 -0.2997 0.0000 C 0 0 0 0 0 0 0 0 0 1.0568 0.3743 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3683 1.3493 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9316 -1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5013 -0.2203 0.0000 N 0 0 0 0 0 0 0 0 0 1.4998 -0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 2.5013 -0.5887 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 9 2 0 0 0 0 > C7H3BrClN > 216.464 > 105942-08-3 > 4-BROMO-2-CHLOROBENZONITRILE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7221 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2672 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1685 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7259 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0.7221 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8136 -1.3408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8184 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2771 -0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1736 1.3408 0.0000 O 0 0 0 0 0 0 0 0 0 1.2734 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 2.2771 0.2118 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H4BrClO2 > 235.464 > 59748-90-2 > 4-BROMO-2-CHLOROBENZOIC ACID $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4308 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.4308 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 1.2972 0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 -1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 1.2972 -1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2972 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 1.5005 0.0000 I 0 0 0 0 0 0 0 0 0 -1.2972 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C8H9I > 232.064 > 31599-60-7 > 3-IODO-O-XYLENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 1.2759 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0.4140 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 2.1738 -0.8992 0.0000 F 0 0 0 0 0 0 0 0 0 1.3072 -1.5395 0.0000 F 0 0 0 0 0 0 0 0 0 2.0655 0.0493 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4478 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0.4140 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3096 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4478 1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3096 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1738 1.5395 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 9 10 2 0 0 0 0 > C6H5F3N2 > 162.114 > 74784-70-6 > 2-AMINO-5-(TRIFLUOROMETHYL)PYRIDINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.2491 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2491 0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2491 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 1.2456 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2508 0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2587 -1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 1.7465 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7596 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 2.7561 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7586 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 3.2569 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2569 0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 6 8 2 0 0 0 0 > C11H14O > 162.232 > 1200-14-2 > 4-BUTYLBENZALDEHYDE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -0.2242 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9385 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4775 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0.7308 0.5345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9062 0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6902 1.9403 0.0000 F 0 0 0 0 0 0 0 0 0 -1.4375 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0.2292 -1.3931 0.0000 F 0 0 0 0 0 0 0 0 0 1.4452 -0.1520 0.0000 O 0 0 0 0 0 0 0 0 0 0.9765 1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1543 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6281 1.3982 0.0000 F 0 0 0 0 0 0 0 0 0 -1.6908 -1.9403 0.0000 F 0 0 0 0 0 0 0 0 0 2.4127 0.1064 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1271 -0.5370 0.0000 F 0 0 0 0 0 0 0 0 0 3.1271 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 7 11 2 0 0 0 0 > C9H5F5O2 > 240.13 > 4522-93-4 > ETHYL PENTAFLUOROBENZOATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 2.0029 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 1.0008 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 2.2657 0.9799 0.0000 F 0 0 0 0 0 0 0 0 0 1.9193 -0.9799 0.0000 F 0 0 0 0 0 0 0 0 0 2.9951 -0.1498 0.0000 F 0 0 0 0 0 0 0 0 0 0.4900 0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0.4900 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4949 0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4949 -0.8498 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9984 0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0029 0.0098 0.0000 S 0 3 0 0 0 0 0 0 0 -2.2631 0.9799 0.0000 O 0 5 0 0 0 0 0 0 0 -2.9951 -0.1498 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9194 -0.9799 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 9 10 2 0 0 0 0 > C7H4ClF3O2S > 244.621 > 2991-42-6 > 4-(TRIFLUOROMETHYL)BENZENESULFONYL CHLORIDE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 -0.8414 0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1160 -0.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0.1120 0.5368 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5445 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4129 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0863 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0.8151 -0.1638 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0316 1.8756 0.0000 F 0 0 0 0 0 0 0 0 0 -2.3583 1.5938 0.0000 F 0 0 0 0 0 0 0 0 0 -2.2019 0.2504 0.0000 F 0 0 0 0 0 0 0 0 0 0.5429 -1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7917 -0.1951 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3583 -1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 1.7878 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 1.8022 1.0715 0.0000 F 0 0 0 0 0 0 0 0 0 1.9515 -0.9125 0.0000 F 0 0 0 0 0 0 0 0 0 2.7917 0.1468 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 7 11 1 0 0 0 0 > C9H4F6O2 > 258.12 > 32890-87-2 > 2,4-BIS(TRIFLUOROMETHYL)BENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3480 0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0.3480 -0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3211 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0951 1.1874 0.0000 C 0 0 0 0 0 0 0 0 0 1.3211 -0.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0.0879 -1.4499 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5764 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0315 0.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0.8706 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 1.5811 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 2.0315 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 > C8H7FO2 > 154.141 > 315-31-1 > 2-FLUORO-3-METHYLBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3490 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0.3491 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3217 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0867 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 1.3193 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0.1035 -1.4517 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5817 -0.9942 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0319 0.6693 0.0000 O 0 0 0 0 0 0 0 0 0 0.8691 1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 1.5817 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 2.0319 -0.9292 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H4ClFO2 > 174.559 > 161957-55-7 > 3-CHLORO-2-FLUOROBENZOIC ACID $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.9935 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 2.0032 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0.4920 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0.4920 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 2.5047 0.4249 0.0000 O 0 0 0 0 0 0 0 0 0 2.5047 -1.2971 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4920 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4920 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 3.5143 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9935 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 4.0254 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0032 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5047 0.4249 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5047 -1.2971 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5143 0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0254 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 8 10 2 0 0 0 0 > C12H14O4 > 222.241 > 636-09-9 > DIETHYL TEREPHTHALATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.8751 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0.8751 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0.0132 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 1.7370 -0.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0.0132 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 1.7370 1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8559 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 2.5990 -1.2725 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8559 0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 2.5990 1.7587 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7371 -0.7620 0.0000 N 0 3 0 0 0 0 0 0 0 -1.7491 -1.7587 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5990 -0.2636 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 6 10 3 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 9 2 0 0 0 0 > C8H3N3O2 > 173.131 > 31643-49-9 > 4-NITROPHTHALONITRILE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.4441 -0.1926 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6728 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3035 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0.5019 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6741 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0.0470 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0666 -0.0553 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3877 -1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 1.2337 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1965 1.7139 0.0000 O 0 0 0 0 0 0 0 0 0 1.0050 1.1675 0.0000 C 0 0 0 0 0 0 0 0 0 2.1965 -0.0890 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 9 12 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 > C8H6N2O2 > 162.148 > 3676-85-5 > 4-AMINOPHTHALIMIDE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -1.8844 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0783 0.3126 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6563 -1.3104 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9462 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0244 0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5945 -0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1821 -0.3248 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7884 0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0.7521 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7347 0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 1.5043 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9247 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 2.4585 -0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 3.2146 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 4.1686 -0.0119 0.0000 C 0 0 0 0 0 0 0 0 0 4.9247 0.6254 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 8 2 0 0 0 0 > C15H22O > 218.339 > 49763-66-8 > 4-OCTYLBENZALDEHYDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0011 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8728 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0.8607 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0.0156 0.7548 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8656 -1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0.8607 -1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0.8800 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0.0011 -2.2331 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7419 -2.2403 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7347 -2.2475 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7419 0.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0.8872 2.2475 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 6 8 1 0 0 0 0 > C7H6Cl2N2S > 221.11 > 107707-33-5 > 3,5-DICHLOROPHENYLTHIOUREA $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.7403 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2386 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0.2612 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2531 2.1666 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7403 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2352 0.4309 0.0000 Br 0 0 0 0 0 0 0 0 0 0.7595 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2569 2.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0.2612 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2531 -1.2952 0.0000 O 0 0 0 0 0 0 0 0 0 1.7585 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7547 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 2.2569 1.2903 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 7 9 1 0 0 0 0 > C9H9BrO3 > 245.073 > 31558-40-4 > 4-BROMO-3,5-DIMETHOXYBENZALDEHYDE $$$$ -- StrEd -- 35 40 0 0 1 0 0 0 0 0 0 2.6531 0.9977 0.0000 C 0 0 2 0 0 0 0 0 0 1.7031 1.3215 0.0000 C 0 0 2 0 0 0 0 0 0 2.6324 0.0063 0.0000 O 0 0 0 0 0 0 0 0 0 3.5658 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 2.5536 2.0018 0.0000 N 0 0 0 0 0 0 0 0 0 1.0558 0.5164 0.0000 C 0 0 1 0 0 0 0 0 0 1.3919 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 1.6367 -0.2593 0.0000 C 0 0 2 0 0 0 0 0 0 4.4080 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 3.4248 2.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0.1099 0.1928 0.0000 C 0 0 2 0 0 0 0 0 0 1.0227 -1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 4.3291 2.1471 0.0000 C 0 0 2 0 0 0 0 0 0 0.1099 -0.7322 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7032 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0.2345 1.2052 0.0000 C 0 0 0 0 0 0 0 0 0 5.1631 2.7278 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7447 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5951 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5951 -0.6991 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7821 -2.2341 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4872 -1.1846 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6616 -2.7278 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5327 -2.1926 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3791 -0.6867 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4872 -0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4330 -2.6698 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2836 -1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2628 -2.1802 0.0000 C 0 0 2 0 0 0 0 0 0 -5.1631 -2.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0.7902 -0.2178 0.0000 H 0 0 0 0 0 0 0 0 0 1.9188 0.6285 0.0000 H 0 0 0 0 0 0 0 0 0 0.1763 -1.7653 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7239 -0.1184 0.0000 H 0 0 0 0 0 0 0 0 0 -1.6490 -1.7445 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 1 0 0 0 13 17 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 1 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 6 8 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 28 29 1 0 0 0 0 6 31 1 6 0 0 0 8 32 1 6 0 0 0 14 33 1 6 0 0 0 18 34 1 1 0 0 0 20 35 1 6 0 0 0 > C27H43NO2 > 413.64 > 126-17-0 > SOLASODINE $$$$ -- StrEd -- 10 8 0 0 1 0 0 0 0 0 0 -0.4515 -0.6091 0.0000 C 0 0 2 0 0 0 0 0 0 0.4105 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3206 -0.1083 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4515 -1.6083 0.0000 N 0 0 0 0 0 0 0 0 0 1.2748 -0.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0.4105 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1897 -0.6091 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3206 0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 2.1464 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 2.1897 1.6083 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 5 9 1 0 0 0 0 > C5H12ClNO3 > 169.608 > 39994-75-7 > L-THREONINE METHYL ESTER HYDROCHLORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.4298 0.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0.4395 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3015 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0.4395 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3015 -0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0.4273 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2919 2.2478 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4298 -1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 1.3015 -1.2461 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.4298 -2.2478 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 2 0 0 0 0 > C8H6BrFO > 217.037 > 1007-15-4 > 3'-BROMO-4'-FLUOROACETOPHENONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4961 -0.4263 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4840 -0.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0.9993 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 1.0042 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9897 -1.2907 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9897 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 2.0011 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 2.0011 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9938 -1.2979 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9938 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 2.5019 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 2.5019 1.2979 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.5019 -0.4263 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4238 1.0065 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 8 11 2 0 0 0 0 10 13 1 0 0 0 0 > C10H14Cl2N2 > 233.14 > 65369-76-8 > 1-(3-CHLOROPHENYL)PIPERAZINE HYDROCHLORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.6692 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0458 -0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3010 1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6731 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0.9340 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0.6741 1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0438 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2990 0.8136 0.0000 O 0 0 0 0 0 0 0 0 0 1.3072 0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 1.5551 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 2.2990 0.6067 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C8H7BrO2 > 215.046 > 7697-28-1 > 4-BROMO-3-METHYLBENZOIC ACID $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.0494 0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1408 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8580 1.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0.8604 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0506 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0.6703 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7726 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 1.6788 0.6595 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8689 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1468 -1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 1.5825 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5885 1.5765 0.0000 O 0 0 0 0 0 0 0 0 0 2.5885 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 > C11H10O2 > 174.199 > 14002-90-5 > 4,7-DIMETHYLCOUMARIN $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.5309 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6801 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0.3864 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3181 0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0.0879 -1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6166 -1.3001 0.0000 O 0 0 0 0 0 0 0 0 0 1.1737 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1664 1.6636 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2522 0.3033 0.0000 O 0 0 0 0 0 0 0 0 0 1.0244 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7659 -2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 2.1030 0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9537 2.2895 0.0000 C 0 0 0 0 0 0 0 0 0 2.2522 1.1435 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 7 10 1 0 0 0 0 > C11H14O3 > 194.23 > 5803-30-5 > 2,5-DIMETHOXYPROPIOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0300 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8604 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0662 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0.8652 -0.8640 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7557 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9639 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 1.7052 -0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8062 0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6029 -1.0397 0.0000 N 0 0 0 0 0 0 0 0 0 1.6546 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 2.6029 -0.7797 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 6 8 2 0 0 0 0 > C8H10N2O > 150.18 > 102-28-3 > 3'-AMINOACETANILIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -1.0017 0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5129 -0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4888 1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0034 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0.4816 -0.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0.5080 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5163 -0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4898 1.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0.9945 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0.9752 -1.3232 0.0000 F 0 0 0 0 0 0 0 0 0 2.0034 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 2.5163 1.2533 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H9FO2 > 168.168 > 455-91-4 > 3'-FLUORO-4'-METHOXYACETOPHENONE $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 0.2207 0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2896 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2283 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 1.2260 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2988 -0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0.1555 -1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2260 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 1.7593 1.1204 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7593 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3626 -2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 2.7609 1.0821 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7649 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 3.2290 0.1956 0.0000 C 0 0 0 0 0 0 0 0 0 3.2943 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2367 1.3238 0.0000 C 0 0 0 0 0 0 0 0 0 4.2306 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 4.2959 1.8878 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2306 1.3622 0.0000 N 0 3 0 0 0 0 0 0 0 4.7717 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6987 2.2487 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7717 0.5103 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 7 9 1 0 0 0 0 17 19 1 0 0 0 0 > C16H15NO4 > 285.299 > 1860-56-6 > 4-BENZYLOXY-3-METHOXY-OMEGA-NITROSTYRENE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -0.1160 0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1160 -0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0.8384 0.6327 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9913 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0.8384 -0.9860 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9913 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 1.3998 -0.1714 0.0000 C 0 0 0 0 0 0 0 0 0 1.1626 1.5606 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8770 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9913 1.8269 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.1758 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8770 -0.7039 0.0000 C 0 0 0 0 0 0 0 0 0 2.1196 1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7233 0.8700 0.0000 Br 0 0 0 0 0 0 0 0 0 0.5008 -2.6890 0.0000 C 0 0 0 0 0 0 0 0 0 2.1617 -2.1538 0.0000 O 0 0 0 0 0 0 0 0 0 2.7233 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 2.4016 2.6890 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 5 7 1 0 0 0 0 9 12 1 0 0 0 0 > C12H9BrClNO3 > 330.57 > 3030-06-6 > 5-BROMO-4-CHLOROINDOXYL-1,3-DIACETATE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0 0 -1.3280 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3745 -0.3215 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0817 -0.6513 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5158 0.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0.3720 0.3263 0.0000 N 0 0 0 0 0 0 0 0 0 1.3255 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 1.5158 -0.9837 0.0000 N 0 0 0 0 0 0 0 0 0 2.0817 0.6513 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 > C2H6N4O2 > 118.095 > 110-21-4 > BIUREA $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -1.4881 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4855 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9893 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9893 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0.4855 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9921 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9921 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 1.4881 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5013 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.9893 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 1.9893 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5039 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.9921 -0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 2.9921 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0132 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 3.5013 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 4.5039 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 5.0132 0.8634 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 3 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 9 1 0 0 0 0 14 16 1 0 0 0 0 > C16H14O2 > 238.286 > 2132-62-9 > BIS(4-METHOXYPHENYL)ACETYLENE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -1.3015 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9738 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6409 0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2899 0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0.0093 -1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0.3316 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2941 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4009 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3560 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0.6567 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 1.6398 -0.6025 0.0000 O 0 0 0 0 0 0 0 0 0 2.3031 0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 1.9781 1.0915 0.0000 C 0 0 0 0 0 0 0 0 0 3.2941 -0.0370 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 10 1 0 0 0 0 > C12H16O2 > 192.258 > 3056-64-2 > ACETIC ACID 4-TERT-BUTYLPHENYL ESTER $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.5451 -0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0.5451 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3141 -1.4933 0.0000 N 0 0 0 0 0 0 0 0 0 1.4957 -1.2911 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3141 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 0.3165 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1901 -1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 2.0540 -0.4705 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1901 0.0301 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3141 1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0540 -1.5221 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 > C5H4N4OS > 168.179 > 2487-40-3 > 2-THIOXANTHINE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 0.4997 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4997 -0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0.8057 0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 1.1623 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8086 0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1652 -1.6424 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0029 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 1.7800 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 2.1450 -1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7829 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1451 -1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0029 1.6424 0.0000 O 0 0 0 0 0 0 0 0 0 2.4510 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4539 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 3.4365 -0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4365 -0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 5 7 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 > C13H8O3 > 212.205 > 42523-29-5 > 2,7-DIHYDROXY-9-FLUORENONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.1776 0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0.6740 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0.7072 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7824 0.4107 0.0000 O 0 0 0 0 0 0 0 0 0 1.7122 1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 1.7333 -0.3987 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3000 -0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 2.2539 0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2750 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 3.2679 0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7806 -1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 3.7555 -0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 3.7555 1.3286 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7555 -1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 6 8 1 0 0 0 0 > C12H16O2 > 192.258 > 5736-89-0 > 4'-BUTOXYACETOPHENONE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -0.4253 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2857 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4352 -2.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0.4420 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2857 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1563 -1.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0.4186 -2.5147 0.0000 C 0 0 0 0 0 0 0 0 0 1.3025 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4253 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1563 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 1.2925 -2.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0.4186 -3.4890 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4253 1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1664 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 2.1664 -2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2857 2.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0.4319 2.5147 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2757 3.4890 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 8 11 2 0 0 0 0 14 16 2 0 0 0 0 > C17H18O > 238.329 > 3,3',4,4'-TETRAMETHYLBENZOPHENONE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -1.8657 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0856 -0.2646 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8040 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9175 1.3529 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1472 0.0764 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2411 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4369 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9596 -0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8831 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0.6165 -0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1849 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 1.5547 -0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 2.3349 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 1.7184 0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 3.2787 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 2.6540 1.1511 0.0000 C 0 0 0 0 0 0 0 0 0 3.4369 0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 16 17 1 0 0 0 0 > C15H13NO > 223.274 > 20289-27-4 > 7-BENZYLOXYINDOLE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.0385 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2046 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0.9101 -0.9800 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9054 -1.1244 0.0000 N 0 0 0 0 0 0 0 0 0 0.5465 0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2063 0.4599 0.0000 N 0 0 0 0 0 0 0 0 0 1.6758 -0.3322 0.0000 C 0 0 0 0 0 0 0 0 0 1.0931 -1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6349 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 1.4879 0.6405 0.0000 N 0 0 0 0 0 0 0 0 0 0.3636 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 2.6221 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6221 -0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 > C6H6N4O3 > 182.139 > 605-99-2 > 3-METHYLURIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.9955 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4948 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4948 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0042 -0.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0.4948 -0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9955 -1.7346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.4948 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9955 1.7346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9979 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 2.0042 -0.0084 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C6H4Cl2O2 > 179.002 > 20103-10-0 > 2,6-DICHLORO-1,4-HYDROQUINONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3960 0.0891 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2804 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0.3960 0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3205 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0.6296 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0870 -1.4903 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3133 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1271 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4385 1.4903 0.0000 O 0 0 0 0 0 0 0 0 0 1.4314 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 2.1271 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C8H7ClO2 > 170.595 > 6342-60-5 > 2-CHLORO-5-METHYLBENZOIC ACID $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0 0 -1.4330 0.1589 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4841 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4330 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2422 0.7658 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0916 -0.3396 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1637 1.4258 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4841 -1.1488 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2422 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 2.2422 -1.4041 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 7 1 0 0 0 0 > C4H7Br2N3 > 256.928 > 167683-86-5 > 5-AMINO-4-BROMO-3-METHYLPYRAZOLE HYDROBROMIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.9186 0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0.0951 -0.5008 0.0000 S 0 0 0 0 0 0 0 0 0 0.5767 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 1.8914 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7140 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4106 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 2.1515 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 2.5680 0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6410 -0.2697 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5680 -0.6140 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 3 0 0 0 0 5 6 2 0 0 0 0 > C7H5NOS > 151.189 > 88653-55-8 > 2-ACETYL-5-CYANOTHIOPHENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.9942 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4959 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4959 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0053 -0.0096 0.0000 N 0 0 0 0 0 0 0 0 0 0.4959 -0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9942 -1.7333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4959 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9942 1.7333 0.0000 Br 0 0 0 0 0 0 0 0 0 0.9966 -0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 2.0053 -0.0096 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C6H4Br2ClN > 285.365 > 874-17-9 > 4-CHLORO-2,6-DIBROMOANILINE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.0241 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1300 -0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0.9656 1.2665 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7416 1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0.6356 -0.7006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0738 -0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 1.7336 0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6781 1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 1.5698 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8467 0.2143 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2352 -1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 2.6774 0.9823 0.0000 O 0 0 0 0 0 0 0 0 0 2.3427 -0.9871 0.0000 O 0 0 0 0 0 0 0 0 0 2.8459 1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 2.1813 -1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8459 -1.9743 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C12H18ClNO2 > 243.733 > 63283-42-1 > SALSOLIDINE HYDROCHLORIDE $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0 0 -0.3457 1.0258 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3453 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0.2835 0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1045 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8774 0.1082 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7208 1.8911 0.0000 C 0 0 0 0 0 0 0 0 0 1.2707 0.4340 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9549 2.5326 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4099 -0.7597 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8770 0.1406 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6980 2.1323 0.0000 O 0 0 0 0 0 0 0 0 0 1.9943 -0.2449 0.0000 N 0 0 0 0 0 0 0 0 0 1.7058 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4029 -0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9371 -1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 2.8770 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 1.8475 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 2.7005 1.1924 0.0000 N 0 0 0 0 0 0 0 0 0 0.0422 -1.6822 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4696 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4675 -2.5326 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 6 0 0 0 6 11 2 0 0 0 0 12 7 1 0 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 6 8 1 0 0 0 0 16 18 2 0 0 0 0 20 21 2 0 0 0 0 > C16H18N2O3 > 286.331 > 13640-28-3 > PILOSINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.3961 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2781 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0.3937 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3205 -0.4912 0.0000 N 0 3 0 0 0 0 0 0 0 0.6344 1.2905 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0846 1.4927 0.0000 N 0 0 0 0 0 0 0 0 0 1.3181 -0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4312 -1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1271 0.0915 0.0000 O 0 5 0 0 0 0 0 0 0 1.4361 0.6838 0.0000 C 0 0 0 0 0 0 0 0 0 2.1271 -0.8956 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 10 2 0 0 0 0 > C5H4BrN3O2 > 218.01 > 6945-68-2 > 2-AMINO-5-BROMO-3-NITROPYRIDINE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.0373 -1.0554 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0926 -0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9543 -1.4308 0.0000 N 0 0 0 0 0 0 0 0 0 0.8628 -1.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0.7281 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0650 0.1817 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6017 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 1.7004 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 1.6306 0.0517 0.0000 N 0 0 0 0 0 0 0 0 0 0.6558 1.4958 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6004 -0.7305 0.0000 S 0 0 0 0 0 0 0 0 0 2.6004 -1.3779 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 > C5H4N4OS2 > 200.245 > 15986-32-0 > 2,8-DIMERCAPTO-6-HYDROXYPURINE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.6115 -0.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0.7149 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3587 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 1.4252 -1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1902 0.4936 0.0000 N 0 0 0 0 0 0 0 0 0 1.6347 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 2.3400 -1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 2.4507 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 1.7382 1.4926 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8586 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2702 0.7680 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4507 -0.9509 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 > C10H9NO2 > 175.187 > 18474-60-7 > 7-METHYLINDOLE-2-CARBOXYLIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7200 0.3865 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2697 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1710 1.2268 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7265 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0.7200 -0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8163 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0.8163 1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2803 -0.3793 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1816 1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 1.2762 0.2756 0.0000 C 0 0 0 0 0 0 0 0 0 2.2803 0.2179 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C8H7ClO2 > 170.595 > 7499-07-2 > 4-CHLORO-2-METHYLBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.7188 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2685 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1721 1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7253 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0.7188 -0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8175 -1.3400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8175 1.1714 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2791 -0.3840 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1828 1.3400 0.0000 O 0 0 0 0 0 0 0 0 0 1.2750 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 2.2791 0.2179 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H5ClO3 > 172.568 > 56363-84-9 > 2-CHLORO-4-HYDROXYBENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.1681 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8334 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4894 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0.8056 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8147 -0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4706 0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 1.4682 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1334 0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 2.4495 0.1568 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1222 0.3895 0.0000 O 0 0 0 0 0 0 0 0 0 3.1222 0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 2.7783 -0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 9 7 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 8 1 0 0 0 0 > C10H15NO > 165.235 > 3595-05-9 > HORDENINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4322 0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0.4322 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2991 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0.4322 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 1.2991 0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2991 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 1.9950 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4322 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 1.2991 -1.9950 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 > C8H6ClN > 151.595 > 54454-12-5 > 3-CHLORO-2-METHYLBENZONITRILE $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 -1.0849 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9527 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2142 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0849 -1.7609 0.0000 S 0 0 0 0 0 0 0 0 0 -1.9527 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2142 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0738 -2.7484 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0835 -1.7720 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0724 -1.7497 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0849 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0849 2.2560 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9417 2.7484 0.0000 N 0 0 0 0 0 0 0 0 0 2.0724 1.9445 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 1 0 0 0 0 > C6H10ClN3O2S > 223.683 > 17852-52-7 > 4-SULFONAMIDOPHENYLHYDRAZINE HYDROCHLORIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0024 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0.8716 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8692 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0.0024 1.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0.8716 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 1.7336 0.2565 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8692 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7336 0.2565 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8596 1.7421 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8596 1.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0.0024 -1.7541 0.0000 C 0 0 0 0 0 0 0 0 0 1.7336 -1.7421 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 11 2 0 0 0 0 > C7H5Cl2NO2 > 206.028 > 3032-32-4 > 2-AMINO-3,6-DICHLOROBENZOIC ACID $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.1456 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0.4586 0.7426 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8486 -0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0.8221 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 1.4408 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3431 1.3277 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1615 0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4336 -1.0195 0.0000 O 0 0 0 0 0 0 0 0 0 1.7971 -0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0.5091 -1.9054 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1100 0.2035 0.0000 C 0 0 0 0 0 0 0 0 0 1.7441 1.9054 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.1100 1.0485 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 2 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 > C8H3Cl2NO2 > 216.023 > 18711-13-2 > 4,7-DICHLOROISATIN $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0012 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0012 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0012 2.0063 0.0000 F 0 0 0 0 0 0 0 0 0 1.0001 1.0074 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0001 1.0074 0.0000 F 0 0 0 0 0 0 0 0 0 0.8582 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8557 -0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0.8582 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 1.7367 0.0253 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8557 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0012 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7367 -2.0063 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 > C7H4F4O > 180.102 > 61721-07-1 > 4-FLUORO-3-(TRIFLUOROMETHYL)PHENOL $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0072 0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0.4717 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0.5102 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9964 0.3754 0.0000 S 0 0 0 0 0 0 0 0 0 1.4776 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0457 -1.3621 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5114 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2394 1.3621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9999 0.2190 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9289 -0.5992 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.9999 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 7 11 1 0 0 0 0 > C6H4Cl2O2S > 211.068 > 2905-23-9 > 2-CHLOROBENZENESULFONYL CHLORIDE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -1.6281 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6480 0.3914 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2990 0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9537 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0.0165 -0.3387 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3189 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2824 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9767 1.8945 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9372 -0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0.9834 -0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6014 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9435 1.4998 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.2497 -1.8945 0.0000 Br 0 0 0 0 0 0 0 0 0 1.6544 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 1.3091 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 2.6379 -0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 2.2925 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 2.9567 0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 3.9435 0.4375 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 9 11 2 0 0 0 0 17 18 1 0 0 0 0 > C13H8Br3NO2 > 449.92 > 87-10-5 > 3,5,4'-TRIBROMOSALICYLANILIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.0048 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4912 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5008 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0.9992 -0.3612 0.0000 S 0 0 0 0 0 0 0 0 0 -1.4952 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5048 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0.9992 -1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0.9992 0.6332 0.0000 O 0 0 0 0 0 0 0 0 0 2.0032 -0.3612 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.9936 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0032 1.3627 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 > C6H4ClFO2S > 194.614 > 701-27-9 > 3-FLUOROBENZENESULFONYL CHLORIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.3708 0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3708 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2423 0.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0.4863 0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2375 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0.4936 -1.0461 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1187 0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 1.3555 0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1138 -0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 2.1187 1.0726 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 7 9 2 0 0 0 0 > C9H12O > 136.194 > 19819-98-8 > 2-METHYLPHENETHYL ALCOHOL $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4332 0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0.4332 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3045 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4332 1.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0.4332 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3045 -0.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0.4140 2.2479 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4332 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 1.3045 -1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4332 -2.2479 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 2 0 0 0 0 > C8H9FO > 140.157 > 2338-54-7 > 4-FLUORO-3-METHYLANISOLE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 0.2636 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2636 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2107 -0.4165 0.0000 N 0 0 0 0 0 0 0 0 0 1.2964 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2940 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0.3503 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 1.8381 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 1.7851 1.4228 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6431 0.6861 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8381 2.2004 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1216 -2.2004 0.0000 N 0 0 0 0 0 0 0 0 0 1.3758 -1.2422 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 > C5H8N2O5 > 176.129 > 923-37-5 > CARBAMOYL-DL-ASPARTIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.1588 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0.4790 -0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0.1588 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1483 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 1.4684 -0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 1.1506 0.9387 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8030 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 1.8030 0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7923 0.2070 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7923 0.3587 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H8Br2 > 263.96 > 1746-28-7 > 4-BROMOPHENETHYL BROMIDE $$$$ -- StrEd -- 12 14 0 0 0 0 0 0 0 0 0 -0.8573 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8573 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8207 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8207 0.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0.8573 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4131 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.8573 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 1.8207 -0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 1.8207 0.8043 0.0000 O 0 0 0 0 0 0 0 0 0 2.4131 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 11 12 1 0 0 0 0 > C9H7NO2 > 161.16 > 267-48-1 > 5,6-METHYLENEDIOXYINDOLE $$$$ -- StrEd -- 46 52 0 0 1 0 0 0 0 0 0 0.2450 -1.2048 0.0000 C 0 0 1 0 0 0 0 0 0 0.6057 -2.0288 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6057 -1.1515 0.0000 C 0 0 2 0 0 0 0 0 0 0.8328 -0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9331 -2.5721 0.0000 O 0 0 0 0 0 0 0 0 0 1.5589 -1.9441 0.0000 C 0 0 1 0 0 0 0 0 0 0.1247 -2.8527 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1757 -1.9129 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9798 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1070 -0.3274 0.0000 C 0 0 0 0 0 0 0 0 0 1.7281 -1.0133 0.0000 C 0 0 2 0 0 0 0 0 0 -2.0709 -1.8061 0.0000 C 0 0 1 0 0 0 0 0 0 2.2982 -2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 1.2826 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7793 -2.7859 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9552 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 2.6367 -0.7239 0.0000 C 0 0 1 0 0 0 0 0 0 1.6879 0.1580 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5209 -0.9912 0.0000 C 0 0 2 0 0 0 0 0 0 -2.9485 -2.2514 0.0000 O 0 0 0 0 0 0 0 0 0 3.2380 -2.2337 0.0000 C 0 0 1 0 0 0 0 0 0 3.3983 -1.2895 0.0000 C 0 0 2 0 0 0 0 0 0 2.8105 0.2739 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4606 -0.8975 0.0000 O 0 0 0 0 0 0 0 0 0 3.9951 -2.8750 0.0000 O 0 0 0 0 0 0 0 0 0 4.3158 -1.0133 0.0000 C 0 0 2 0 0 0 0 0 0 4.0486 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 3.7413 0.6168 0.0000 N 0 0 0 0 0 0 0 0 0 -3.7189 -0.0023 0.0000 C 0 0 0 0 0 0 0 0 0 4.5073 -0.0246 0.0000 C 0 0 1 0 0 0 0 0 0 5.3000 -0.8975 0.0000 C 0 0 0 0 0 0 0 0 0 4.6809 -1.8596 0.0000 O 0 0 0 0 0 0 0 0 0 3.9106 1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6276 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0463 0.7236 0.0000 O 0 0 0 0 0 0 0 0 0 5.4159 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 4.8725 1.9217 0.0000 C 0 0 2 0 0 0 0 0 0 -4.8814 1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6118 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 5.6118 1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 5.0240 2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9016 1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 1.0243 -1.2895 0.0000 H 0 0 0 0 0 0 0 0 0 -1.4296 -2.7680 0.0000 H 0 0 0 0 0 0 0 0 0 2.4762 -1.6992 0.0000 H 0 0 0 0 0 0 0 0 0 4.6497 1.1201 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 12 5 1 6 0 0 0 6 13 1 0 0 0 0 6 14 1 6 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 6 0 0 0 12 19 1 0 0 0 0 12 20 1 1 0 0 0 13 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 1 0 0 0 21 25 1 1 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 28 23 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 6 0 0 0 26 32 1 1 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 34 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 1 0 0 0 38 42 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 16 19 1 0 0 0 0 21 22 1 0 0 0 0 28 30 1 0 0 0 0 37 40 1 0 0 0 0 2 43 1 1 0 0 0 8 44 1 1 0 0 0 17 45 1 1 0 0 0 30 46 1 6 0 0 0 > C32H49NO9 > 591.74 > 62-59-9 > VERATRINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.0012 -0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8701 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0.8701 -0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8605 -2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0.8581 -2.2468 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8701 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0.8701 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 2.2468 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 > C8H7IO > 246.047 > 13329-40-3 > 4'-IODOACETOPHENONE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.4285 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4285 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0.4285 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2951 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0.4285 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2951 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 1.2951 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1689 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2951 2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 1.2951 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1689 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2951 -2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 2.1689 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 2.1689 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 > C14H16 > 184.281 > 13764-18-6 > 1,4,6,7-TETRAMETHYLNAPHTHALENE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4525 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4427 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0.5339 0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 1.2762 -0.7177 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2712 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2676 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 2.1863 -0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1849 0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1813 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 3.0074 0.2688 0.0000 F 0 0 0 0 0 0 0 0 0 1.6807 0.5672 0.0000 F 0 0 0 0 0 0 0 0 0 2.8324 -1.0604 0.0000 F 0 0 0 0 0 0 0 0 0 -2.2652 -1.4205 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0074 0.1480 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 6 8 2 0 0 0 0 > C8H6F3NO2 > 205.136 > 658-91-3 > 3-(TRIFLUOROMETHOXY)BENZAMIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0013 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0.0013 -0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0.0013 -2.5042 0.0000 F 0 0 0 0 0 0 0 0 0 -0.9056 -2.0483 0.0000 F 0 0 0 0 0 0 0 0 0 0.8420 -1.8954 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8623 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0.8624 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8623 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0.8624 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0.0013 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7260 1.5107 0.0000 N 0 0 0 0 0 0 0 0 0 1.7260 1.5107 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0013 2.5042 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 9 10 1 0 0 0 0 > C7H6ClF3N2 > 210.586 > 132915-80-1 > 3-CHLORO-4,5-DIAMINOBENZOTRIFLUORIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4585 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4055 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 1.3273 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0.4585 1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4055 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 1.3273 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 2.1938 0.7569 0.0000 F 0 0 0 0 0 0 0 0 0 1.3056 2.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0.4585 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2720 -1.2503 0.0000 N 0 3 0 0 0 0 0 0 0 -1.3345 -2.2467 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1938 -0.8340 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 9 1 0 0 0 0 > C7H4FNO3 > 169.112 > 27996-87-8 > 2-FLUORO-5-NITROBENZALDEHYDE $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0 0 -0.8612 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7267 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8612 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5922 -0.2402 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7267 1.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0.8612 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4659 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 1.7267 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0.8612 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4659 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3438 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 2.5922 -0.2402 0.0000 O 0 0 0 0 0 0 0 0 0 1.7267 1.2463 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3438 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2176 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 3.4659 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2176 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 3.4659 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 4.3438 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 4.3438 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 5.2176 0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 5.2176 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 8 11 2 0 0 0 0 17 19 1 0 0 0 0 23 24 2 0 0 0 0 > C20H14O4 > 318.33 > 744-45-6 > DIPHENYL ISOPHTHALATE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4346 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0.4346 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 1.2990 -1.0040 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2990 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 -1.9984 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4322 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2990 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 1.9984 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 > C6H3ClFI > 256.445 > 156150-67-3 > 2-CHLORO-1-FLUORO-4-IODOBENZENE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.7054 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9605 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0.2576 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4083 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2503 1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9306 0.7727 0.0000 N 0 0 0 0 0 0 0 0 0 0.9678 -0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3881 -0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0.7053 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6480 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 1.9378 -0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 2.2003 -1.2253 0.0000 O 0 0 0 0 0 0 0 0 0 2.6480 0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 > C10H7NO2 > 173.171 > 10349-57-2 > QUINOLINE-6-CARBOXYLIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.2216 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0.2263 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0.3130 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2257 0.4371 0.0000 C 0 0 0 0 0 0 0 0 0 1.2233 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3130 -1.3352 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.3147 1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7723 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6880 1.3352 0.0000 O 0 0 0 0 0 0 0 0 0 1.7723 0.2877 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C8H9ClO > 156.612 > 13524-04-4 > 1-(2-CHLOROPHENYL)ETHANOL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.2035 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0.3672 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2078 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.2035 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 1.3643 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0421 -1.3631 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7833 1.0813 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6243 -0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 1.2029 1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 1.7810 0.5418 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7851 0.9922 0.0000 O 0 0 0 0 0 0 0 0 0 2.7851 0.6406 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 9 10 1 0 0 0 0 > C8H9NO3 > 167.164 > 6134-79-8 > 2,4-DIHYDROXYACETOPHENONE OXIME $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 -2.1924 -0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3284 0.2507 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0594 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1801 -1.2603 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4491 -0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9017 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0.4119 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 1.2912 -0.2509 0.0000 N 0 0 0 0 0 0 0 0 0 2.1552 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 3.0222 -0.2509 0.0000 C 0 0 0 0 0 0 0 0 0 2.1459 1.2603 0.0000 O 0 0 0 0 0 0 0 0 0 3.9017 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 > C8H12N2O2 > 168.196 > 2956-58-3 > N,N'-ETHYLENEBISACRYLAMIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4284 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4284 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0.4405 -1.3251 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2998 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2998 0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 1.3094 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1688 -0.8197 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1688 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2998 1.6910 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1688 -0.3575 0.0000 F 0 0 0 0 0 0 0 0 0 0.8256 0.0373 0.0000 F 0 0 0 0 0 0 0 0 0 1.7813 -1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 6 3 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 > C7H4BrF3O > 241.007 > 2252-44-0 > 1-BROMO-3-(TRIFLUOROMETHOXY)BENZENE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4371 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.4274 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4371 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3088 0.5094 0.0000 N 0 3 0 0 0 0 0 0 0 1.2968 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.4274 1.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0.4274 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1637 0.0181 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2871 1.4942 0.0000 O 0 5 0 0 0 0 0 0 0 1.2968 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 2.1637 0.5094 0.0000 F 0 0 0 0 0 0 0 0 0 2.1637 -1.5039 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 > C6H3F2NO3 > 175.092 > 82419-26-9 > 2,3-DIFLUORO-6-NITROPHENOL $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 0.4159 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4468 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0.4159 -0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 1.2818 0.5056 0.0000 N 0 3 0 0 0 0 0 0 0 -1.3096 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4468 1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4468 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 1.3467 1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 2.2002 0.0881 0.0000 O 0 5 0 0 0 0 0 0 0 -1.3096 -0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3003 1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4468 -2.4939 0.0000 N 0 3 0 0 0 0 0 0 0 -2.2002 2.4198 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3312 3.0723 0.0000 F 0 0 0 0 0 0 0 0 0 -2.0920 1.4673 0.0000 F 0 0 0 0 0 0 0 0 0 0.3727 -3.0505 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2694 -3.0723 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 7 10 2 0 0 0 0 > C7H3F3N2O5 > 252.107 > 655-07-2 > 2,4-DINITRO(TRIFLUOROMETHOXY)BENZENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.6893 -0.2322 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9696 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3815 -0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0.2717 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9481 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3570 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0.9697 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6403 0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 1.9393 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6158 0.4688 0.0000 N 0 0 0 0 0 0 0 0 0 2.6433 0.7228 0.0000 O 0 0 0 0 0 0 0 0 0 2.2256 -0.9536 0.0000 O 0 0 0 0 0 0 0 0 0 3.6158 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 6 8 2 0 0 0 0 > C10H11NO2 > 177.203 > 3-(4-AMINO-PHENYL)-ACRYLIC ACID METHYL ESTER $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.9702 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1228 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9244 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9380 -0.4093 0.0000 C 0 0 0 0 0 0 0 0 0 0.7559 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1757 -1.6876 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0313 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8658 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4917 0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0.8017 0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 1.6034 -0.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0.6573 -2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 1.6924 1.2230 0.0000 O 0 0 0 0 0 0 0 0 0 2.4917 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 1.7382 2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 > C11H13NO3 > 207.229 > 4,5,6-TRIMETHOXYINDOLE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.6307 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 1.2495 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2913 0.0734 0.0000 C 0 0 0 0 0 0 0 0 0 1.0088 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0.6885 1.3421 0.0000 N 0 0 0 0 0 0 0 0 0 2.2486 0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2600 1.0678 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1267 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 2.0079 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 2.6193 -0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 2.8674 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0344 -0.0446 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8674 -0.6054 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0994 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 12 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C12H16N2 > 188.273 > 13712-78-2 > 7-METHYLGRAMINE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 1.5848 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0.6257 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 1.7989 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 2.3272 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1029 0.1794 0.0000 C 0 0 0 0 0 0 0 0 0 2.7582 1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 3.2865 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0620 -0.1153 0.0000 C 0 0 0 0 0 0 0 0 0 3.5033 0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7989 0.5574 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2763 -1.0913 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7582 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5033 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9807 -0.7049 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 7 9 2 0 0 0 0 > C12H14O2 > 190.242 > ISOPROPYL CINNAMATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.3675 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3675 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3675 -2.7504 0.0000 F 0 0 0 0 0 0 0 0 0 0.6319 -1.7482 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3724 -1.7482 0.0000 F 0 0 0 0 0 0 0 0 0 0.4899 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2304 -0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0.4899 0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2304 0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3675 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 1.3724 1.2722 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3675 2.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0.4899 2.7504 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2304 2.7504 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 10 2 0 0 0 0 > C8H3ClF4O > 226.558 > 126917-10-0 > 2-FLUORO-4-(TRIFLUOROMETHYL)BENZOYL CHLORIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.3478 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3479 0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0.0878 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 1.3205 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3182 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8703 -1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 1.5830 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 2.0331 -0.4442 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5805 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0331 1.1640 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 > C8H7IO > 246.047 > 14452-30-3 > 3'-IODOACETOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.0169 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8405 1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0.0169 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.9296 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7291 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8525 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 1.7677 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7291 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6058 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8525 -1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 2.6058 0.4142 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 3 0 0 0 0 6 8 1 0 0 0 0 > C10H11N > 145.204 > 39101-54-7 > 3,5-DIMETHYLPHENYLACETONITRILE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -0.8574 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0070 -1.4943 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8574 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7256 -1.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0.8610 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7256 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6007 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 1.7290 -1.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0.8610 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6007 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 2.6007 -0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 1.7290 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4722 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 2.6007 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3474 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4722 1.4943 0.0000 O 0 0 0 0 0 0 0 0 0 3.4687 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 4.3474 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 3.4687 1.4943 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 > C15H12O4 > 256.258 > 790-83-0 > DIPHENYLMETHANE-4,4'-DICARBOXYLIC ACID $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.0036 -0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0084 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8629 -1.4959 0.0000 N 0 0 0 0 0 0 0 0 0 0.8605 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8581 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0.8653 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7366 -0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 1.7269 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7269 0.0012 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8581 1.5055 0.0000 O 0 0 0 0 0 0 0 0 0 1.7390 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6031 -1.4935 0.0000 O 0 0 0 0 0 0 0 0 0 2.6031 0.5018 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 > C8H6N2O3 > 178.147 > 169037-24-5 > 5-AMINOISATOIC ANHYDRIDE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 1.3082 -0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 1.9583 -0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0.3185 -0.6554 0.0000 C 0 0 0 0 0 0 0 0 0 1.6345 -1.7937 0.0000 O 0 0 0 0 0 0 0 0 0 1.6345 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 2.9480 -0.2786 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0053 0.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0.9791 -2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0.6448 1.0401 0.0000 C 0 0 0 0 0 0 0 0 0 2.2899 1.6053 0.0000 O 0 0 0 0 0 0 0 0 0 3.2796 -1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9765 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 1.9583 2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6345 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6215 -0.0955 0.0000 N 0 3 0 0 0 0 0 0 0 -3.2796 -0.8570 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9480 0.8385 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 7 9 1 0 0 0 0 > C11H13NO5 > 239.228 > 6316-70-7 > 1-(3,4,5-TRIMETHOXYPHENYL)-2-NITROETHENE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 0.8656 0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 1.7299 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -0.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0.8656 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 1.7299 -1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 2.6039 0.2420 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8632 0.2420 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7371 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8632 1.2508 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7371 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6039 0.2420 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 > C6H12N2O3 > 160.173 > 2867-20-1 > DL-ALANYL-DL-ALANINE $$$$ -- StrEd -- 13 13 0 0 1 0 0 0 0 0 0 1.2992 0.0013 0.0000 C 0 0 1 0 0 0 0 0 0 2.1662 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0.4321 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 -1.0005 0.0000 N 0 0 0 0 0 0 0 0 0 3.0306 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 2.1662 1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4322 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1635 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2992 -1.5001 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1635 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0306 -1.5001 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 11 12 1 0 0 0 0 > C9H11NO3 > 181.191 > 556-02-5 > D-TYROSINE $$$$ -- StrEd -- 12 13 0 0 1 0 0 0 0 0 0 0.0048 -0.6618 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3899 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0.7847 -1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7702 -1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -1.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0.0096 0.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0.0361 1.9496 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2949 1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0.7847 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 1.2949 -1.9496 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7702 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0.7317 0.9484 0.0000 H 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 > C10H16O > 152.236 > 21368-68-3 > D-CAMPHOR $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.3934 -0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4416 -0.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0.1336 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 1.3319 -0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2164 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8578 0.8844 0.0000 O 0 0 0 0 0 0 0 0 0 2.1164 0.1336 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1164 0.4078 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7651 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 > C6H12O3 > 132.159 > 100-79-8 > SOLKETAL $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.4297 0.4935 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4297 -0.4982 0.0000 C 0 0 2 0 0 0 0 0 0 0.4297 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3011 0.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0.4297 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3011 -0.9990 0.0000 O 0 0 0 0 0 0 0 0 0 1.3011 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 1.3011 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 > C6H12O2 > 116.16 > 1460-57-7 > TRANS-1,2-CYCLOHEXANEDIOL $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0 0 0.4941 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4941 -0.3419 0.0000 C 0 0 0 0 0 0 0 0 0 1.0863 0.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0.8055 -1.2928 0.0000 S 0 0 0 0 0 0 0 0 0 -1.0863 0.4500 0.0000 S 0 0 0 0 0 0 0 0 0 -0.8055 -1.2928 0.0000 S 0 0 0 0 0 0 0 0 0 2.0778 0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.8851 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0778 0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 2.6701 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 2.4874 -0.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -2.8901 0.0000 S 0 0 0 0 0 0 0 0 0 -2.6701 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4874 -0.5482 0.0000 O 0 0 0 0 0 0 0 0 0 3.6684 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 2.2606 2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2606 2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6684 1.0592 0.0000 C 0 0 0 0 0 0 0 0 0 4.2641 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 2.8529 2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8529 2.8901 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2641 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 3.8511 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8511 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 21 24 2 0 0 0 0 6 8 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 > C17H10O2S5 > 406.6 > 68494-08-6 > 4,5-BIS(BENZOYLTHIO)-1,3-DITHIOLE-2-THIONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.1638 0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4911 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8288 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0.8108 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4734 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8136 0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 1.4681 -0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1384 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 2.4581 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1232 -0.3901 0.0000 S 0 0 0 0 0 0 0 0 0 2.7779 0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 3.1232 -0.9119 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 6 8 1 0 0 0 0 > C9H10O2S > 182.243 > 63545-55-1 > 4-MERCAPTOHYDROCINNAMIC ACID $$$$ -- StrEd -- 16 17 0 0 1 0 0 0 0 0 0 1.1933 0.1154 0.0000 C 0 0 0 0 0 0 0 0 0 1.7454 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0.2267 0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 1.1209 1.7325 0.0000 N 0 0 0 0 0 0 0 0 0 2.7457 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0.1801 1.3826 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5428 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 2.6420 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 3.2018 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4810 0.1205 0.0000 C 0 0 1 0 0 0 0 0 0 3.0903 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2662 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6313 1.1156 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1159 -1.4732 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2018 -0.1153 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 1 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C11H12N2O3 > 220.228 > 145224-90-4 > 5-HYDROXY-L-TRYPTOPHAN $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4383 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0.4405 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4336 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 1.2986 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4289 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 1.3146 -1.4820 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3030 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 2.1749 0.0436 0.0000 C 0 0 0 0 0 0 0 0 0 1.2986 1.5004 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3008 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1749 0.5002 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1611 -1.5004 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 2 0 0 0 0 > C8H5F3O > 174.122 > 129322-83-4 > 2',4',5'-TRIFLUOROACETOPHENONE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -2.1338 -0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3237 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1306 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9776 -0.2446 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3360 0.7398 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4708 -0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2931 -2.2928 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9714 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8518 -0.7551 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4739 1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4585 -1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8395 -1.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0.3882 0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 1.2503 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.3943 -0.2353 0.0000 O 0 0 0 0 0 0 0 0 0 2.1215 0.7734 0.0000 N 0 0 0 0 0 0 0 0 0 2.9653 1.3084 0.0000 C 0 0 0 0 0 0 0 0 0 2.9226 2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 3.8518 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 13 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 > C16H21NO2 > 259.348 > 1-ISOPROPYLAMINO-3-(NAPHTHALEN-1-YLOXY)-PROPAN-2-OL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.7461 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2382 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2382 -0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7496 -0.0036 0.0000 N 0 3 0 0 0 0 0 0 0 0.7485 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0.7485 -0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2527 -0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2527 0.8700 0.0000 O 0 5 0 0 0 0 0 0 0 1.2515 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1.2515 1.7340 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2515 -1.7340 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.2527 -0.0036 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 2 0 0 0 0 > C6H2Cl3NO2 > 226.446 > 20098-48-0 > 1,2,3-TRICHLORO-5-NITROBENZENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.7149 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0.1541 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0.2792 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 1.7187 0.3057 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8377 -0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0.5922 -1.3480 0.0000 F 0 0 0 0 0 0 0 0 0 -0.7149 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 2.2796 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2758 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2796 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C8H9FO > 140.157 > 399-55-3 > 2-FLUORO-4-METHYLANISOLE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.0060 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0.8606 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8654 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0060 -1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0.8606 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 1.7369 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8654 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7369 -0.4959 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.0060 1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 7 9 2 0 0 0 0 > C8H9Cl > 140.612 > 608-23-1 > 3-CHLORO-O-XYLENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.0012 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8655 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8631 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8655 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7298 0.5056 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8631 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 1.7298 0.5056 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0012 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C7H6BrCl > 205.481 > 62356-27-8 > 2-BROMO-6-CHLOROTOLUENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.2420 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2371 0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2444 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 1.2487 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2413 0.8669 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2558 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 1.7544 -0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7470 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 2.7609 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7609 0.0192 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 2 0 0 0 0 > C8H9IO > 248.063 > 699-08-1 > 4-IODOPHENETOLE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.8105 0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 1.6293 -0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0.9140 1.3729 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0952 -0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 2.5398 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 1.5331 -1.1971 0.0000 O 0 0 0 0 0 0 0 0 0 1.8244 1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9092 0.5395 0.0000 C 0 0 0 0 0 0 0 0 0 2.6386 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 2.3447 -1.7896 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8197 0.1301 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9233 -0.8574 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6386 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 9 1 0 0 0 0 > C10H10O3 > 178.188 > 1011-54-7 > 2-METHOXYCINNAMIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.2756 -0.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0.8365 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7113 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0.7186 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0.4008 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 1.8378 -0.1445 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1543 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2698 -1.6754 0.0000 N 0 0 0 0 0 0 0 0 0 1.7151 -1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5934 0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 2.2736 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2736 -1.6032 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0036 1.8824 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 > C10H11ClN2 > 194.664 > 2243-56-3 > 1-NAPHTHYLHYDRAZINE HYDROCHLORIDE $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0 0 -1.3234 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3072 0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4497 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2099 1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4239 -0.2490 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1874 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0.4111 1.2446 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4497 2.5840 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0868 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2194 2.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0.4208 0.2328 0.0000 C 0 0 1 0 0 0 0 0 0 -3.0706 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 1.2688 1.7618 0.0000 O 0 0 0 0 0 0 0 0 0 1.2944 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9476 -0.2810 0.0000 O 0 0 0 0 0 0 0 0 0 1.3041 -1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 2.1649 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 2.1874 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 3.0481 -0.2232 0.0000 C 0 0 0 0 0 0 0 0 0 3.0643 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 2.1938 -2.7510 0.0000 O 0 0 0 0 0 0 0 0 0 3.9476 -1.7297 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 6 0 0 0 11 14 1 1 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 19 20 1 0 0 0 0 > C15H12O7 > 304.256 > 24198-97-8 > (+/-)-TAXIFOLIN $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -1.2108 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2624 -0.1443 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2026 -0.6499 0.0000 F 0 0 0 0 0 0 0 0 0 -1.1265 -1.4828 0.0000 F 0 0 0 0 0 0 0 0 0 -1.4588 0.4791 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0794 0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0.4911 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0.8545 1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8473 1.4828 0.0000 N 0 0 0 0 0 0 0 0 0 1.4347 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 1.6177 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 2.2026 -1.1121 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 > C7H5BrF3N > 240.023 > 445-02-3 > 2-AMINO-5-BROMOBENZOTRIFLUORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 1.5081 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0.5043 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 1.7632 0.9809 0.0000 F 0 0 0 0 0 0 0 0 0 1.4238 -0.9809 0.0000 F 0 0 0 0 0 0 0 0 0 2.4998 -0.1432 0.0000 F 0 0 0 0 0 0 0 0 0 0.0084 -0.8558 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9857 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9978 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4936 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4998 -0.0084 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H6F3N > 161.127 > 455-14-1 > 4-AMINOBENZOTRIFLUORIDE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.0085 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0.9982 -0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4936 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4936 -0.8642 0.0000 N 0 0 0 0 0 0 0 0 0 1.4954 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 1.4954 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5027 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5027 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 2.5046 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 2.5046 0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9976 -0.0061 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9976 1.7294 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9976 -1.7294 0.0000 N 0 0 0 0 0 0 0 0 0 3.0067 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0067 -0.0061 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 > C9H15N5O > 209.251 > 38304-91-5 > MINOXIDIL $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0 0 0.0810 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0.0810 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7961 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0.9580 1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0.9580 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7961 -1.0134 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7961 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6731 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0.9580 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 1.8405 0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0.9580 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 1.8188 -1.3183 0.0000 N 0 3 0 0 0 0 0 0 0 -0.7961 -2.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0.0810 2.5434 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6731 2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5340 1.0133 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6731 -0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 1.8405 2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 2.6096 1.0457 0.0000 O 0 0 0 0 0 0 0 0 0 1.8728 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0.0810 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 2.7822 -1.1645 0.0000 O 0 0 0 0 0 0 0 0 0 1.9052 -2.3033 0.0000 O 0 5 0 0 0 0 0 0 0 -3.4002 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 3.4002 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 9 14 1 0 0 0 0 13 21 2 0 0 0 0 > C17H18N2O6 > 346.34 > 21829-25-4 > NIFEDIPINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4655 0.1848 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3442 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4021 -0.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0.3329 -0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0.5840 1.5473 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1453 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4952 -1.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0.2116 -1.4007 0.0000 C 0 0 0 0 0 0 0 0 0 1.4952 1.9084 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0156 2.7886 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7081 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8379 -2.7886 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 3 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 8 11 1 0 0 0 0 > C9H6ClNO > 179.605 > 62538-21-0 > 2-(4-CHLOROPHENYL)-2-CYANOACETALDEHYDE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 2.1550 0.2337 0.0000 C 0 0 0 0 0 0 0 0 0 3.0360 -0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 1.2867 -0.2653 0.0000 O 0 0 0 0 0 0 0 0 0 2.1487 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 3.8979 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 3.0423 -1.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0.4152 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 3.0169 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 3.8917 1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 3.9137 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4310 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3056 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4246 -1.2788 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1677 -0.2904 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0454 0.1862 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0518 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 -3.9137 -0.3031 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 11 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 8 9 1 0 0 0 0 > C11H15NO5 > 241.244 > 532-03-6 > METHOCARBAMOL $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 -1.3130 0.4784 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3311 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6100 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9877 1.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0.3386 -0.0428 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0314 1.6465 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5868 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9721 0.9970 0.0000 O 0 0 0 0 0 0 0 0 0 1.3155 0.1712 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8940 -1.6465 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.9978 -0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 2.9721 -0.3348 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 > C5H9Cl2N3O2 > 214.051 > 154-93-8 > CARMUSTINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4310 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0.4310 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4310 -0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 1.3002 -0.9981 0.0000 N 0 3 0 0 0 0 0 0 0 -0.4310 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 1.3002 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2978 -0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 1.3002 -1.9996 0.0000 O 0 0 0 0 0 0 0 0 0 2.1670 -0.4997 0.0000 O 0 5 0 0 0 0 0 0 0 -1.2978 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 1.3002 1.9996 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1670 -0.9981 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 > C7H4ClNO3 > 185.566 > 5551-11-1 > 4-CHLORO-2-NITROBENZALDEHYDE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0 0 0.8595 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 1.7310 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0.8595 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8716 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 2.5978 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7431 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5978 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 > C5H10O3 > 118.133 > 3852-09-3 > METHYL 3-METHOXYPROPIONATE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -1.2941 -0.8619 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0317 0.0698 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5020 -0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 -1.9804 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1144 0.5706 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4419 1.4663 0.0000 N 0 0 0 0 0 0 0 0 0 0.3046 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0.7355 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5911 2.4053 0.0000 C 0 0 0 0 0 0 0 0 0 1.0654 -0.4406 0.0000 C 0 0 2 0 0 0 0 0 0 1.9804 -0.8524 0.0000 O 0 0 0 0 0 0 0 0 0 1.2845 -2.4053 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.8865 -1.6781 0.0000 H 0 0 0 0 0 0 0 0 0 -1.4025 1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 -0.4466 -1.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0.6056 1.3098 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 6 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 8 10 1 0 0 0 0 1 13 1 6 0 0 0 2 14 1 6 0 0 0 3 15 1 1 0 0 0 5 16 1 6 0 0 0 > C8H14ClNO2 > 191.657 > 85700-55-6 > SCOPINE HYDROCHLORIDE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 -0.3298 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0.4671 -0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2190 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2495 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 1.3843 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.3514 -1.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0.6885 1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0279 1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0584 -0.0951 0.0000 N 0 0 0 0 0 0 0 0 0 1.4973 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 2.2990 -0.9040 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5513 -2.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9476 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9827 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 2.4820 0.6945 0.0000 O 0 0 0 0 0 0 0 0 0 2.9827 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.2931 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 15 16 1 0 0 0 0 > C12H16BrNO3 > 302.168 > HYDROCOTARNINE HYDROBROMIDE $$$$ -- StrEd -- 25 28 0 0 1 0 0 0 0 0 0 0.1055 0.3779 0.0000 C 0 0 1 0 0 0 0 0 0 0.9728 -0.1112 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7782 -0.1112 0.0000 C 0 0 2 0 0 0 0 0 0 0.1055 1.4092 0.0000 C 0 0 0 0 0 0 0 0 0 1.8539 0.3863 0.0000 C 0 0 1 0 0 0 0 0 0 0.9728 -1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7782 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6482 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7616 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0.9728 1.8844 0.0000 C 0 0 0 0 0 0 0 0 0 1.8788 1.3841 0.0000 C 0 0 2 0 0 0 0 0 0 2.8182 0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0.1055 -1.6481 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6731 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5347 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 2.8433 1.6898 0.0000 C 0 0 0 0 0 0 0 0 0 3.4380 0.9033 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5431 -1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6647 -2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 3.1573 2.6654 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4380 -1.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0.0806 -0.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0.9728 0.8587 0.0000 H 0 0 0 0 0 0 0 0 0 1.8704 -0.4808 0.0000 H 0 0 0 0 0 0 0 0 0 1.8806 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 1 22 1 6 0 0 0 2 23 1 1 0 0 0 5 24 1 6 0 0 0 11 25 1 1 0 0 0 > C19H26O3 > 302.414 > 566-48-3 > FORMESTANE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0 0 1.6189 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 2.2127 0.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0.6675 1.0547 0.0000 C 0 0 0 0 0 0 0 0 0 2.0357 2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6115 -0.2398 0.0000 C 0 0 0 0 0 0 0 0 0 3.2085 0.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0.6601 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1218 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 3.0388 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 1.9102 -1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 3.6142 1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1366 -0.5126 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0401 1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 2.8951 -1.4161 0.0000 C 0 0 0 0 0 0 0 0 0 4.6101 1.6633 0.0000 F 0 0 0 0 0 0 0 0 0 -1.1506 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8478 1.8513 0.0000 C 0 0 0 0 0 0 0 0 0 3.5699 -0.6786 0.0000 O 0 0 0 0 0 0 0 0 0 3.2011 -2.3714 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0691 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7661 1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8766 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8025 0.0405 0.0000 S 0 0 0 0 0 0 0 0 0 -4.6101 0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9094 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 5 7 2 0 0 0 0 9 11 1 0 0 0 0 21 22 2 0 0 0 0 > C20H17FO3S > 356.42 > 38194-50-2 > SULINDAC $$$$ -- StrEd -- 16 15 0 0 0 0 0 0 0 0 0 -0.7611 0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0.1091 0.6747 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7611 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6313 0.6747 0.0000 N 0 0 0 0 0 0 0 0 0 0.9538 0.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0.1091 1.6724 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6313 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0.1091 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4987 0.1700 0.0000 C 0 0 0 0 0 0 0 0 0 1.8240 0.6434 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4987 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3717 0.6747 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.6517 0.1162 0.0000 N 0 0 0 0 0 0 0 0 0 1.8354 1.6299 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3717 -1.3408 0.0000 N 0 0 0 0 0 0 0 0 0 3.3717 -1.6724 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 9 11 1 0 0 0 0 > C6H9Cl2N7O > 266.089 > 2016-88-8 > AMILORIDE HYDROCHLORIDE $$$$ -- StrEd -- 32 33 0 0 0 0 0 0 0 0 0 0.8057 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1850 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 1.2956 0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 1.3065 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6912 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7077 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0.7894 1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 2.2862 0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0.8057 -1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 2.3025 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7037 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7202 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 1.2791 2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 2.7925 1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 1.3065 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 2.8088 -1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2371 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 2.3025 2.5937 0.0000 C 0 0 0 0 0 0 0 0 0 2.3025 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2333 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 2.8250 3.4319 0.0000 F 0 0 0 0 0 0 0 0 0 2.7925 -3.4156 0.0000 F 0 0 0 0 0 0 0 0 0 -3.7177 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6976 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2039 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1998 -1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7139 -2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7224 -2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2039 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 -6.2271 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 6.7224 0.7539 0.0000 Cl 0 0 0 0 0 0 0 0 0 6.7114 -2.0114 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 16 19 1 0 0 0 0 29 30 1 0 0 0 0 > C26H28Cl2F2N2 > 477.42 > 30484-77-6 > FLUNARIZINE DIHYDROCHLORIDE $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 0.6949 -1.1257 0.0000 N 0 0 0 0 0 0 0 0 0 0.5393 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 1.6317 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0695 -1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 1.3259 0.4809 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3836 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 2.4128 -0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 1.7902 -2.4823 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0090 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 2.2598 0.1140 0.0000 S 0 0 0 0 0 0 0 0 0 1.1702 1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5309 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 3.3523 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 2.7213 -2.8381 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7902 -2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0.2336 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 3.5024 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7213 -1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8770 -0.6699 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5024 -2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.8381 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 18 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 7 10 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 > C17H21ClN2S > 320.89 > 53-60-1 > PROMAZINE HYDROCHLORIDE $$$$ -- StrEd -- 39 42 0 0 1 0 0 0 0 0 0 -0.5688 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5688 1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0.3513 -0.1505 0.0000 N 0 3 0 0 0 0 0 0 0 -1.4445 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0.3513 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4445 1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0.9537 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0.6692 -1.0931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3144 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3144 1.1376 0.0000 C 0 0 0 0 0 0 0 0 0 1.9632 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 1.6619 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1732 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1732 1.6453 0.0000 O 0 0 0 0 0 0 0 0 0 2.4651 1.5058 0.0000 O 0 0 0 0 0 0 0 0 0 2.4651 -0.2007 0.0000 O 0 5 0 0 0 0 0 0 0 1.9632 -2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1732 2.6490 0.0000 C 0 0 2 0 0 0 0 0 0 1.2939 -3.0060 0.0000 C 0 0 0 0 0 0 0 0 0 2.9559 -2.4706 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2977 3.1565 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0323 3.1565 0.0000 C 0 0 1 0 0 0 0 0 0 1.5950 -3.9598 0.0000 C 0 0 0 0 0 0 0 0 0 3.2570 -3.4299 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2977 4.1662 0.0000 C 0 0 1 0 0 0 0 0 0 -4.0323 4.1662 0.0000 C 0 0 2 0 0 0 0 0 0 -4.9022 2.6490 0.0000 O 0 0 0 0 0 0 0 0 0 2.5877 -4.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0.9371 -4.7071 0.0000 C 0 0 0 0 0 0 0 0 0 4.2330 -3.6306 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1732 4.6680 0.0000 C 0 0 2 0 0 0 0 0 0 -1.4277 4.6680 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9022 4.6680 0.0000 O 0 0 0 0 0 0 0 0 0 1.2437 -5.6607 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0501 -4.5007 0.0000 O 0 0 0 0 0 0 0 0 0 4.5508 -4.5843 0.0000 O 0 0 0 0 0 0 0 0 0 4.9022 -2.8889 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1732 5.6607 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5688 4.1662 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 18 14 1 1 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 1 0 0 0 26 33 1 1 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 30 36 1 0 0 0 0 30 37 2 0 0 0 0 31 38 1 6 0 0 0 32 39 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 24 28 1 0 0 0 0 26 31 1 0 0 0 0 > C24H26N2O13 > 550.48 > 7659-95-2 > BETANIN $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.4345 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4248 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2986 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4248 1.5020 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4248 -1.5020 0.0000 N 0 0 0 0 0 0 0 0 0 1.2986 -1.5020 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2986 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 > C5H5ClN2 > 128.561 > 14432-12-3 > 4-AMINO-2-CHLOROPYRIDINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.2214 0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0.4524 -0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2034 -0.0024 0.0000 S 0 3 0 0 0 0 0 0 0 0.0578 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 1.4345 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0.1733 -1.4393 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.6824 0.8809 0.0000 O 0 5 0 0 0 0 0 0 0 -2.1276 -0.3923 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8785 -0.9435 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.0157 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 1.7137 0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 2.1276 -0.9627 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 10 11 1 0 0 0 0 > C6H3Cl3O2S > 245.513 > 82417-45-6 > 2,3-DICHLOROBENZENESULFONYL CHLORIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4325 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2976 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4325 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0.4301 0.9980 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1651 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2976 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 1.2976 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1651 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 2.1652 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0327 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 3.0327 0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 2.1652 1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0327 -1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 6 8 2 0 0 0 0 > C9H10O4 > 182.176 > 68858-21-9 > 4-(HYDROXYMETHYL)PHENOXYACETIC ACID $$$$ -- StrEd -- 28 32 0 0 1 0 0 0 0 0 0 -0.0167 -0.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0.8472 -0.8204 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8807 -0.8204 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0167 0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 1.7146 -0.3215 0.0000 C 0 0 1 0 0 0 0 0 0 0.8472 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8807 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7481 -0.3215 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8807 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0.8472 1.1788 0.0000 C 0 0 0 0 0 0 0 0 0 1.7146 0.6766 0.0000 C 0 0 2 0 0 0 0 0 0 2.6690 -0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0167 -2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7481 -2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6154 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 2.6690 0.9879 0.0000 C 0 0 1 0 0 0 0 0 0 1.5605 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 3.2584 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6154 -1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5664 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 3.4124 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 2.4613 1.9624 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5664 -2.1297 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1558 -1.3228 0.0000 N 0 0 0 0 0 0 0 0 0 4.1558 2.3240 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0167 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0.8472 0.1742 0.0000 H 0 0 0 0 0 0 0 0 0 1.8218 -1.3161 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 1 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 3 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 23 24 1 0 0 0 0 1 26 1 6 0 0 0 2 27 1 1 0 0 0 5 28 1 6 0 0 0 > C22H27NO2 > 337.46 > 17230-88-5 > DANAZOL $$$$ -- StrEd -- 35 40 0 0 1 0 0 0 0 0 0 0.9949 0.7841 0.0000 C 0 0 1 0 0 0 0 0 0 1.5787 -0.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0.0188 0.4839 0.0000 C 0 0 2 0 0 0 0 0 0 1.5914 1.6142 0.0000 C 0 0 1 0 0 0 0 0 0 2.5214 0.3087 0.0000 N 0 0 0 0 0 0 0 0 0 1.0073 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0.0313 -0.5130 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8278 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0.2775 1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 2.5382 1.2764 0.0000 C 0 0 2 0 0 0 0 0 0 1.2783 2.5735 0.0000 C 0 0 0 0 0 0 0 0 0 3.4058 -0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8112 -1.0177 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6955 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 3.4058 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 4.2776 0.3087 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6955 -0.5255 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8112 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 4.2899 1.2764 0.0000 C 0 0 0 0 0 0 0 0 0 5.1909 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5631 -1.0177 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6830 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5507 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4390 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8259 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4390 -2.5485 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3192 -1.0177 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3067 -2.0563 0.0000 C 0 0 2 0 0 0 0 0 0 -5.1909 -2.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0.7028 -0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 1.8206 0.7841 0.0000 H 0 0 0 0 0 0 0 0 0 0.2941 -1.4848 0.0000 H 0 0 0 0 0 0 0 0 0 2.4840 2.4444 0.0000 H 0 0 0 0 0 0 0 0 0 -1.0698 -0.0833 0.0000 H 0 0 0 0 0 0 0 0 0 -1.4370 -1.4974 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 1 6 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 1 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 1 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 22 23 2 0 0 0 0 27 28 1 0 0 0 0 1 30 1 6 0 0 0 2 31 1 6 0 0 0 7 32 1 6 0 0 0 10 33 1 6 0 0 0 13 34 1 1 0 0 0 17 35 1 6 0 0 0 > C27H43NO > 397.64 > 80-78-4 > SOLANIDINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4188 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4550 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 1.2927 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0.4188 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4550 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 1.2927 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 2.1569 0.7426 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2831 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4430 2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0.4188 -1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3168 -1.2601 0.0000 N 0 3 0 0 0 0 0 0 0 -1.2951 -2.2448 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1569 -0.7547 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 6 10 1 0 0 0 0 > C8H6ClNO3 > 199.593 > 23082-50-0 > 2'-CHLORO-5'-NITROACETOPHENONE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -0.7129 0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0.2336 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9610 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4354 -0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0.9610 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0.4744 -1.0355 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2336 1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9243 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4036 -0.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0.7129 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 1.9243 0.3396 0.0000 C 0 0 0 0 0 0 0 0 0 1.4354 -1.3149 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6444 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 1.4354 2.2904 0.0000 C 0 0 0 0 0 0 0 0 0 2.6444 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 1.6834 -2.2904 0.0000 N 0 0 0 0 0 0 0 0 0 2.4036 2.0110 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 15 17 2 0 0 0 0 > C15H12N2 > 220.274 > 7512-18-7 > 9-ANTHRALDEHYDE HYDRAZONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 1.2445 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 2.2528 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0.7510 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0.7510 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 3.2610 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 2.2528 0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 2.2528 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2547 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2547 -1.2129 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7536 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7592 -0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2580 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7592 1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2610 0.5029 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7536 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 9 10 2 0 0 0 0 > C13H18O2 > 206.285 > 3549-23-3 > METHYL 4-TERT-BUTYLPHENYLACETATE $$$$ -- StrEd -- 36 39 0 0 1 0 0 0 0 0 0 -0.9306 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0761 -0.3574 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8105 -0.3574 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9306 -1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0761 0.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0.8671 -0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0635 -1.3516 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6650 -0.8524 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8105 0.6240 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8105 -2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0.8671 0.9327 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9306 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0761 1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 1.4383 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6650 -1.8592 0.0000 C 0 0 2 0 0 0 0 0 0 -3.5323 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4028 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6650 1.1400 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8105 -3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0.8799 1.9310 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5323 -2.3541 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4028 -2.8195 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3994 -0.8524 0.0000 C 0 0 1 0 0 0 0 0 0 1.7597 2.3709 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1143 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0.2580 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3994 -1.8592 0.0000 C 0 0 2 0 0 0 0 0 0 -5.2665 -0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 2.6268 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 1.8105 3.3651 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2665 -2.3668 0.0000 O 0 0 0 0 0 0 0 0 0 3.5068 2.3837 0.0000 C 0 0 0 0 0 0 0 0 0 4.4035 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 5.2665 2.4091 0.0000 C 0 0 0 0 0 0 0 0 0 4.3909 0.9202 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5525 -1.3262 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 1 0 0 0 9 18 1 6 0 0 0 10 19 2 0 0 0 0 11 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 1 0 0 0 16 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 6 0 0 0 20 26 1 1 0 0 0 21 27 1 0 0 0 0 23 28 1 1 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 27 31 1 1 0 0 0 29 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 1 0 0 0 23 27 1 0 0 0 0 3 36 1 6 0 0 0 > C27H44O8 > 496.64 > 38778-30-2 > MURISTERONE A $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0 0 1.7996 1.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0.8553 1.0174 0.0000 C 0 0 2 0 0 0 0 0 0 2.3711 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 2.6150 1.8990 0.0000 O 0 0 0 0 0 0 0 0 0 1.6081 2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0.8553 0.0279 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0262 1.5227 0.0000 C 0 0 0 0 0 0 0 0 0 1.1028 1.9757 0.0000 C 0 0 0 0 0 0 0 0 0 1.7996 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 3.5349 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0.6638 2.6237 0.0000 C 0 0 0 0 0 0 0 0 0 2.3572 2.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0.0052 -0.4564 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8729 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 4.3259 2.0523 0.0000 C 0 0 0 0 0 0 0 0 0 3.6360 0.4878 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8554 0.0279 0.0000 C 0 0 2 0 0 0 0 0 0 0.0052 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7231 -0.4564 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8554 -1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7231 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5767 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7231 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8729 -2.9583 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5767 -1.9652 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4409 -0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4409 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3259 -1.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0.8553 -1.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0.0435 0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8833 -0.9757 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 6 9 1 0 0 0 0 14 17 1 0 0 0 0 20 21 1 0 0 0 0 26 27 1 0 0 0 0 6 29 1 6 0 0 0 13 30 1 1 0 0 0 17 31 1 6 0 0 0 > C24H32O4 > 384.52 > 595-33-5 > MEGESTROL ACETATE $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 -0.8115 -0.0368 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7981 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6916 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0.0653 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0.0519 1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6648 1.4657 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7184 -1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0.9286 -0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0.9152 0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6648 2.4663 0.0000 S 0 0 0 0 0 0 0 0 0 -2.5985 -1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8517 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 1.7819 -0.5354 0.0000 N 0 3 0 0 0 0 0 0 0 -1.6782 3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6486 2.4663 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6408 2.4663 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6218 -2.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8751 -3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 2.6486 -0.0769 0.0000 O 0 0 0 0 0 0 0 0 0 1.7417 -1.5192 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7852 -3.4869 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 17 21 2 0 0 0 0 8 9 1 0 0 0 0 18 21 1 0 0 0 0 > C13H12N2O5S > 308.315 > 51803-78-2 > NIMESULIDE $$$$ -- StrEd -- 37 39 0 0 1 0 0 0 0 0 0 0.5303 1.5956 0.0000 C 0 0 2 0 0 0 0 0 0 0.0192 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0.0192 2.4634 0.0000 C 0 0 0 0 0 0 0 0 0 1.2340 0.8870 0.0000 O 0 0 0 0 0 0 0 0 0 1.2245 2.3092 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9786 0.7328 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9930 2.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0.9688 -0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 2.1934 2.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0.9688 3.2926 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4897 1.5813 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4799 -0.1108 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4897 3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 1.6825 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4875 1.5571 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4875 -0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 2.6419 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9840 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9986 -0.9738 0.0000 O 0 0 0 0 0 0 0 0 0 3.3216 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9820 0.7328 0.0000 C 0 0 0 0 0 0 0 0 0 4.2905 -0.9498 0.0000 C 0 0 0 0 0 0 0 0 0 3.0806 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4785 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 5.0089 -1.7017 0.0000 C 0 0 0 0 0 0 0 0 0 3.7939 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9675 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5005 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 4.7532 -2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 5.9778 -1.5234 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4689 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9778 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 5.4811 -3.3312 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4765 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9675 -2.7237 0.0000 O 0 0 0 0 0 0 0 0 0 -5.9681 -2.7093 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 7 11 1 0 0 0 0 27 30 1 0 0 0 0 33 35 2 0 0 0 0 > C25H24O12 > 516.46 > 1182-34-9 > CYNARIN $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.2492 -0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0.2493 0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2485 -0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0.2300 -1.3087 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2420 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 1.2774 0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7229 0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7782 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2757 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2100 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 1.7782 -0.4298 0.0000 O 0 0 0 0 0 0 0 0 0 1.7782 1.3063 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2822 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6771 2.1755 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 7 10 1 0 0 0 0 > C9H9IO4 > 308.073 > 2,3-DIMETHOXY-5-IODOBENZOIC ACID $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4335 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4335 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0.4335 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 1.2980 -1.0030 0.0000 F 0 0 0 0 0 0 0 0 0 -1.2980 -0.5021 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4335 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4335 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2980 0.4997 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4335 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 > C6H6FNO > 127.118 > 399-95-1 > 4-AMINO-3-FLUOROPHENOL $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.5477 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0.5477 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3165 -1.5008 0.0000 N 0 0 0 0 0 0 0 0 0 1.4985 -1.3011 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3165 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 1.4985 0.2997 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2023 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 2.0714 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2023 0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3044 1.5008 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.0714 -1.5008 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 > C5H2Cl2N4 > 189.003 > 5451-40-1 > 2,6-DICHLOROPURINE $$$$ -- StrEd -- 34 34 0 0 0 0 0 0 0 0 0 -1.0001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9999 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5001 0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5001 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5000 0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5000 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0.5001 0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0001 1.7322 0.0000 I 0 0 0 0 0 0 0 0 0 0.5001 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0001 -1.7322 0.0000 I 0 0 0 0 0 0 0 0 0 -3.5001 0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5001 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9999 -1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 1.0001 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0001 1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 1.0001 -1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0002 1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0002 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1.9999 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 1.9999 1.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0.5001 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 1.9999 -1.7322 0.0000 N 0 0 0 0 0 0 0 0 0 0.5001 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0000 1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 3.5001 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 3.5001 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 3.9999 3.4640 0.0000 C 0 0 0 0 0 0 0 0 0 3.9999 1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 3.9999 -3.4640 0.0000 C 0 0 0 0 0 0 0 0 0 3.9999 -1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 5.0000 3.4640 0.0000 O 0 0 0 0 0 0 0 0 0 5.0000 -3.4640 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 9 14 2 0 0 0 0 > C19H26I3N3O9 > 821.14 > 66108-95-0 > IOHEXOL $$$$ -- StrEd -- 28 28 0 0 1 0 0 0 0 0 0 -1.5467 -0.7663 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5467 0.2041 0.0000 C 0 0 2 0 0 0 0 0 0 -2.4039 -1.2556 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6895 -1.2556 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6895 0.6934 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4039 0.6934 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2613 -0.7663 0.0000 C 0 0 2 0 0 0 0 0 0 -2.4039 -2.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0.1596 -0.7663 0.0000 C 0 0 2 0 0 0 0 0 0 0.1596 0.2041 0.0000 C 0 0 1 0 0 0 0 0 0 -3.2613 0.2041 0.0000 C 0 0 1 0 0 0 0 0 0 -2.4039 1.6800 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1185 -1.2556 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5629 -2.7153 0.0000 C 0 0 0 0 0 0 0 0 0 1.0129 -1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0.1596 -1.9754 0.0000 O 0 0 0 0 0 0 0 0 0 1.0129 0.6934 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1185 0.6934 0.0000 N 0 0 0 0 0 0 0 0 0 1.8701 -0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 1.0129 -2.2260 0.0000 O 0 0 0 0 0 0 0 0 0 1.8701 0.2041 0.0000 C 0 0 1 0 0 0 0 0 0 -4.9595 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 2.7273 0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 3.8515 2.7153 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.9595 -1.0898 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.5467 -1.7853 0.0000 H 0 0 0 0 0 0 0 0 0 -1.5467 1.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0.1759 1.4294 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 1 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 1 0 0 0 10 17 1 0 0 0 0 11 18 1 1 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 6 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 19 21 1 0 0 0 0 1 26 1 1 0 0 0 2 27 1 6 0 0 0 10 28 1 1 0 0 0 > C14H26Cl2N2O7 > 405.28 > 21736-83-4 > SPECTINOMYCIN DIHYDROCHLORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4478 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4142 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0.4478 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 1.3196 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2787 -0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4142 1.4821 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.4142 -1.5182 0.0000 C 0 0 0 0 0 0 0 0 0 1.3099 1.5182 0.0000 O 0 0 0 0 0 0 0 0 0 2.1503 -0.0060 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2787 -1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1503 -1.5182 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 10 2 0 0 0 0 > C7H3Cl2FO > 193.004 > 21900-54-9 > 2-CHLORO-4-FLUOROBENZOYL CHLORIDE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > 32449-92-6 > GLYCOGEN $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -0.0273 0.1365 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6933 -0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0.8843 -0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8979 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0028 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6824 -1.6839 0.0000 C 0 0 2 0 0 0 0 0 0 0.8788 -1.2199 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8898 -1.1272 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8516 1.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0.2156 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6730 -1.9596 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0328 -1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7086 1.2091 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8433 2.6938 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7423 -2.6938 0.0000 H 0 0 0 0 0 0 0 0 0 1.8204 -1.5557 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8204 -0.7615 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 6 15 1 1 0 0 0 7 16 1 6 0 0 0 8 17 1 6 0 0 0 > C12H18O2 > 194.274 > 4942-47-6 > 1-ADAMANTANEACETIC ACID $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 -1.3105 0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4358 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1849 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3105 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4358 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0.4265 0.2519 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1849 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4482 1.7415 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1758 1.7539 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3105 -1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 1.2887 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0502 -1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4358 2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 2.1417 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8940 -1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0287 -2.7367 0.0000 O 0 0 0 0 0 0 0 0 0 2.1417 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 3.0070 -0.2426 0.0000 C 0 0 0 0 0 0 0 0 0 2.9854 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 3.8940 0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 3.8816 1.2471 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 7 10 2 0 0 0 0 20 21 2 0 0 0 0 > C17H16O4 > 284.312 > 2-BENZYL-5-ACETYL METHYL SALICYLATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -1.3087 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4250 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3087 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1659 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0.4466 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4394 -1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1611 1.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0.4370 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 1.3135 0.4864 0.0000 F 0 0 0 0 0 0 0 0 0 1.2943 -1.5073 0.0000 O 0 0 0 0 0 0 0 0 0 2.1659 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 8 2 0 0 0 0 > C8H9FO2 > 156.157 > 96047-32-4 > 3-FLUORO-4-METHOXYBENZYL ALCOHOL $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.8305 -0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0.0505 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8305 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6970 -1.0050 0.0000 N 0 3 0 0 0 0 0 0 0 0.9172 -0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0.0505 0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6778 -1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5612 -0.5067 0.0000 O 0 5 0 0 0 0 0 0 0 0.9172 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 1.7862 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 1.7862 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 2.5612 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 1.8151 1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 9 2 0 0 0 0 > C7H5NO5 > 183.12 > 619-19-2 > 2-HYDROXY-4-NITROBENZOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4317 0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4317 1.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0.4410 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3076 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0.4287 1.7673 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2953 1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0.4410 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3076 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0.4410 2.7612 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4317 -1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 1.3076 -1.7363 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2859 3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4317 -2.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0.4193 -3.2365 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 8 10 2 0 0 0 0 > C10H11ClO3 > 214.648 > 14670-04-3 > ETHYL 3-CHLORO-4-METHOXYBENZOATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4315 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0.4406 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3037 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4315 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0.4406 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3037 -1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0.4194 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4315 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 1.3037 -2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0.4194 2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4315 -3.0056 0.0000 O 0 0 0 0 0 0 0 0 0 1.3037 -2.9814 0.0000 C 0 0 0 0 0 0 0 0 0 1.2673 3.0056 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 6 8 2 0 0 0 0 > C10H10O3 > 178.188 > 458-36-6 > 4-HYDROXY-3-METHOXYCINNAMALDEHYDE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 1.7553 0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 2.7516 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 1.2504 1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 1.2264 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 3.2566 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0.2337 1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0.2576 -0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 2.7379 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 4.2630 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2440 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 3.2429 -1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2368 0.8905 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7418 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7482 0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2531 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2630 -0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 7 10 1 0 0 0 0 > C13H18O3 > 222.284 > 29056-06-2 > 4-BUTOXYPHENYLACETIC ACID METHYL ESTER $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0029 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0.8654 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8743 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0029 -2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0.8654 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8743 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0146 -2.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0.9916 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9916 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0029 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0029 2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0029 2.9984 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 6 10 2 0 0 0 0 > C11H13N > 159.231 > 4210-32-6 > 4-TERT-BUTYLBENZONITRILE $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 -0.8707 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7471 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0.0019 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8707 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7471 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6122 -0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0.0019 -2.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0.8631 -0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0095 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7357 1.0066 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8707 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6122 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0.8631 -2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0.0019 1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8707 -3.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0.8631 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7166 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 1.7281 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0.8631 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 2.6122 2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 1.7166 3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 2.6007 3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 7 11 1 0 0 0 0 21 22 1 0 0 0 0 > C17H16O5 > 300.311 > 2',3'-DIHYDROXY-4',6'-DIMETHOXYCHALCONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0060 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0.8655 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8752 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0.0277 1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0.8655 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 1.7395 0.2600 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8752 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7395 0.2504 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8969 1.7046 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8222 1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0.0060 -1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 1.7178 -1.7600 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7395 -1.7503 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 11 1 0 0 0 0 > C7H3Cl3O3 > 241.457 > 40932-60-3 > 3,5,6-TRICHLOROSALICYLIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4332 0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0.4333 -0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3045 -0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4332 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0.4333 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 1.3045 0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3045 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0.4043 1.7485 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4332 -1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 1.3045 -1.7485 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 9 2 0 0 0 0 > C8H7FO > 138.141 > 147624-13-3 > 3-FLUORO-2-METHYLBENZALDEHYDE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.4370 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4370 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0.4369 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3086 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0.4369 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3086 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 1.3110 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0.4369 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1826 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3086 1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 1.3110 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0.4369 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1826 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3086 -1.9875 0.0000 O 0 0 0 0 0 0 0 0 0 2.1826 0.9932 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1826 -0.9932 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 1 0 0 0 0 7 11 2 0 0 0 0 9 13 1 0 0 0 0 > C10H4Cl2O4 > 259.045 > 14918-69-5 > 2,3-DICHLORO-5,8-DIHYDROXY-1,4-NAPHTHOQUINONE $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 -1.5380 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7485 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7413 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7678 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5380 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0.1059 -0.2311 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7485 -1.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0.1131 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7316 1.7618 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7678 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0.7173 0.3971 0.0000 Pt 0 0 0 0 0 0 0 0 0 2.7678 0.5103 0.0000 N 0 0 0 0 0 0 0 0 0 1.5717 -1.7618 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 > C6H12N2O4Pt > 371.25 > 41575-94-4 > CARBOPLATIN $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 2.0603 1.5989 0.0000 C 0 0 1 0 0 0 0 0 0 1.3858 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 2.9735 1.2235 0.0000 C 0 0 0 0 0 0 0 0 0 1.1885 1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 2.0826 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 1.3920 -0.2244 0.0000 C 0 0 2 0 0 0 0 0 0 2.9672 0.2276 0.0000 C 0 0 1 0 0 0 0 0 0 1.1947 0.3198 0.0000 C 0 0 2 0 0 0 0 0 0 2.3053 -0.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0.4089 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 2.0540 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1780 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0531 -0.5552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1590 -2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0691 0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3220 -2.5313 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0404 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9090 0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1908 0.9816 0.0000 O 0 0 0 0 0 0 0 0 0 1.3348 -1.2267 0.0000 H 0 0 0 0 0 0 0 0 0 3.9090 -0.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0.2625 0.6889 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 20 1 1 0 0 0 7 21 1 6 0 0 0 8 22 1 6 0 0 0 > C14H21NO4 > 267.325 > 18720-83-7 > 1-ADAMANTANAMINE FUMARATE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.4260 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0.4381 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2949 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4260 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0.4381 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 1.2829 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1639 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2949 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2949 1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0.4381 1.7619 0.0000 I 0 0 0 0 0 0 0 0 0 1.3263 -1.7403 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4164 -1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 2.1639 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 1.2516 1.2444 0.0000 I 0 0 0 0 0 0 0 0 0 -2.1639 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 2.1639 -1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 11 16 2 0 0 0 0 9 15 2 0 0 0 0 13 16 1 0 0 0 0 > C14H12I2 > 434.06 > 134453-96-6 > 2,2'-DIIODO-6,6'-DIMETHYLBIPHENYL $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 0.4305 -0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 1.2915 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0.4305 0.5138 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4279 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 1.2915 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 2.1748 -0.4665 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4279 1.0090 0.0000 N 0 3 0 0 0 0 0 0 0 -0.4279 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0.4305 -2.4869 0.0000 C 0 0 0 0 0 0 0 0 0 2.1748 0.5462 0.0000 O 0 0 0 0 0 0 0 0 0 3.0356 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3112 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4180 2.0017 0.0000 O 0 5 0 0 0 0 0 0 0 -2.1722 0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3112 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0356 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1722 1.9918 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1722 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0356 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3112 2.4869 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0356 2.4869 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 > C14H10N2O5 > 286.244 > 573-79-5 > 2,2'-AZOXYDIBENZOIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.4336 -0.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0.4311 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3006 -0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4336 -1.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0.4311 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 1.3006 -0.7599 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3006 0.7503 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2813 -2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4336 1.2561 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4336 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 9 2 0 0 0 0 > C7H8FNO > 141.145 > 366-99-4 > 3-FLUORO-4-METHOXYANILINE $$$$ -- StrEd -- 32 36 0 0 1 0 0 0 0 0 0 0.8946 0.7127 0.0000 C 0 0 2 0 0 0 0 0 0 0.0108 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 1.7673 1.2146 0.0000 C 0 0 2 0 0 0 0 0 0 0.9091 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0.0108 2.2256 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 0.7127 0.0000 C 0 0 0 0 0 0 0 0 0 1.7673 2.2256 0.0000 C 0 0 1 0 0 0 0 0 0 2.7237 0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0.0509 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 1.7819 -0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0.8946 2.7274 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8619 2.7274 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7347 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 2.7237 2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 3.2948 1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 3.0402 -0.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0.0908 -1.8147 0.0000 C 0 0 0 0 0 0 0 0 0 1.8219 -1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0.9091 3.7312 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7347 2.2256 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6512 0.8837 0.0000 O 0 0 0 0 0 0 0 0 0 0.9527 -2.2765 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7200 -2.3747 0.0000 O 0 0 0 0 0 0 0 0 0 2.7092 -2.2037 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7056 2.5274 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2948 1.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0.9382 -3.2583 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5893 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 2.7492 -3.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0.1053 -3.7312 0.0000 C 0 0 0 0 0 0 0 0 0 1.8365 0.2253 0.0000 H 0 0 0 0 0 0 0 0 0 1.8365 3.2292 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 1 6 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 27 30 1 0 0 0 0 7 11 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 18 22 1 0 0 0 0 25 26 1 0 0 0 0 3 31 1 1 0 0 0 7 32 1 6 0 0 0 > C22H22O8 > 414.41 > 4354-76-1 > PODOPHYLLOTOXIN $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4444 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.4444 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4226 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 1.3137 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4226 -1.5052 0.0000 N 0 0 0 0 0 0 0 0 0 1.3016 -1.4955 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2896 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 2.1590 0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 1.3137 1.5052 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2896 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1590 -1.5052 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C6H3Cl2NO2 > 192 > 38496-18-3 > 2,6-DICHLORONICOTINIC ACID $$$$ -- StrEd -- 33 37 0 0 0 0 0 0 0 0 0 -1.3451 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2107 -0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3451 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4984 -0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0726 -0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2107 -1.5850 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2107 1.4014 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4459 1.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0.3635 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4646 -1.6037 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0726 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9380 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0726 -2.0832 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1583 2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0.4122 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 1.2290 -0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9380 1.4014 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9380 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5708 -2.9488 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5404 -2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0239 2.8814 0.0000 C 0 0 0 0 0 0 0 0 0 2.0946 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 1.2290 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9380 2.4017 0.0000 C 0 0 0 0 0 0 0 0 0 2.9563 -0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 2.0946 -2.0832 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7211 2.9826 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6537 1.7011 0.0000 C 0 0 0 0 0 0 0 0 0 2.9563 -1.5850 0.0000 C 0 0 0 0 0 0 0 0 0 3.8368 -0.0711 0.0000 O 0 0 0 0 0 0 0 0 0 3.8557 -2.1021 0.0000 O 0 0 0 0 0 0 0 0 0 3.8368 0.9029 0.0000 C 0 0 0 0 0 0 0 0 0 4.7211 -1.6037 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 7 11 2 0 0 0 0 9 15 2 0 0 0 0 13 18 1 0 0 0 0 21 24 1 0 0 0 0 26 29 2 0 0 0 0 > C27H28O6 > 448.52 > ISOPOMIFERIN-3',4'-DIMETHYL ETHER $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0 0 -0.0064 -1.2784 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0064 -0.2820 0.0000 C 0 0 1 0 0 0 0 0 0 0.8672 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8797 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8797 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0.8672 0.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0.8841 -2.8007 0.0000 C 0 0 0 0 0 0 0 0 0 1.7109 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7448 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7448 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0.8672 1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 1.7872 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 2.6098 -1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6224 -1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6224 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 1.7235 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0.0064 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 2.6225 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 1.8380 -4.2677 0.0000 O 0 0 0 0 0 0 0 0 0 3.4790 -1.2403 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4960 -1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4960 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6224 1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 2.6225 1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 1.7109 2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 3.4918 -3.2162 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3652 -1.7745 0.0000 O 0 0 0 0 0 0 0 0 0 3.4790 1.8084 0.0000 C 0 0 0 0 0 0 0 0 0 2.5208 3.2755 0.0000 C 0 0 0 0 0 0 0 0 0 3.4790 2.7879 0.0000 C 0 0 0 0 0 0 0 0 0 4.3652 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 2.4827 4.2677 0.0000 O 0 0 0 0 0 0 0 0 0 4.2889 3.2881 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 21 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 9 10 2 0 0 0 0 13 18 1 0 0 0 0 21 22 1 0 0 0 0 29 30 1 0 0 0 0 > C22H18O11 > 458.38 > 989-51-5 > (-)-EPIGALLOCATECHIN GALLATE $$$$ -- StrEd -- 14 16 0 0 0 0 0 0 0 0 0 -0.0325 0.9123 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7016 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0.8846 0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8990 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0108 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6968 -0.9123 0.0000 C 0 0 2 0 0 0 0 0 0 0.8749 -0.4526 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8894 -0.3562 0.0000 C 0 0 2 0 0 0 0 0 0 0.2106 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6765 -1.1843 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7522 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0373 -0.6788 0.0000 C 0 0 0 0 0 0 0 0 0 1.8233 -0.7871 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8233 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 1 0 0 0 7 12 1 0 0 0 0 7 13 1 6 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 6 0 0 0 > C12H20O > 180.29 > 707-37-9 > 3,5-DIMETHYL-1-ADAMANTANOL $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4370 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0.4291 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4370 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3084 1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 1.2979 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0.4291 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0.4291 -0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1666 1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2849 2.4889 0.0000 O 0 5 0 0 0 0 0 0 0 1.2979 -0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 2.1666 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0.4291 -1.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0.4291 -2.4993 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 3 0 0 0 0 7 10 1 0 0 0 0 > C7H3IN2O3 > 290.017 > 1689-89-0 > NITROXYNIL $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0 0 0.8860 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0.8788 -0.4515 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0217 0.9162 0.0000 C 0 0 2 0 0 0 0 0 0 1.7192 1.0944 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.2143 -1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0289 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7007 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8982 0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6935 -0.9162 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8885 -0.3576 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6736 -1.1859 0.0000 C 0 0 0 0 0 0 0 0 0 1.8204 -0.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0.0024 1.9179 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7488 -1.9179 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8204 0.0060 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 6 0 0 0 3 13 1 1 0 0 0 9 14 1 1 0 0 0 10 15 1 6 0 0 0 > C10H15Cl > 170.682 > 7346-41-0 > 2-CHLOROADAMANTANE $$$$ -- StrEd -- 36 41 0 0 1 0 0 0 0 0 0 2.2332 1.1176 0.0000 C 0 0 1 0 0 0 0 0 0 1.3242 1.4260 0.0000 C 0 0 2 0 0 0 0 0 0 2.2125 0.1672 0.0000 O 0 0 0 0 0 0 0 0 0 2.3555 2.1278 0.0000 C 0 0 0 0 0 0 0 0 0 3.2466 0.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0.7034 0.6548 0.0000 C 0 0 1 0 0 0 0 0 0 1.0244 2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 1.2576 -0.0912 0.0000 C 0 0 2 0 0 0 0 0 0 3.3421 2.6133 0.0000 C 0 0 0 0 0 0 0 0 0 4.2263 1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1930 0.3464 0.0000 C 0 0 2 0 0 0 0 0 0 0.6700 -0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 4.3010 2.4618 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1930 -0.5248 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9724 0.8925 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3962 1.5239 0.0000 C 0 0 0 0 0 0 0 0 0 5.2453 3.0262 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0183 -0.9961 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8269 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8269 -0.4959 0.0000 C 0 0 2 0 0 0 0 0 0 -1.0475 -1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6859 -0.9754 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8939 -2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7273 -1.9339 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5404 -0.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6859 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5944 -2.3927 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4034 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3823 -1.9213 0.0000 C 0 0 2 0 0 0 0 0 0 -5.2453 -2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0.2426 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 1.5286 -1.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0.0577 -1.7263 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9975 0.0502 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8813 -1.5089 0.0000 H 0 0 0 0 0 0 0 0 0 -2.7399 -3.0262 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 1 0 0 0 13 17 1 6 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 1 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 6 8 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 28 29 1 0 0 0 0 6 31 1 6 0 0 0 8 32 1 6 0 0 0 14 33 1 6 0 0 0 18 34 1 1 0 0 0 20 35 1 6 0 0 0 24 36 1 6 0 0 0 > C27H45NO2 > 415.66 > 77-59-8 > TOMATIDINE $$$$ -- StrEd -- 29 31 0 0 1 0 0 0 0 0 0 1.2281 -0.8078 0.0000 C 0 0 2 0 0 0 0 0 0 2.1233 -0.3328 0.0000 C 0 0 1 0 0 0 0 0 0 0.3684 -0.2552 0.0000 C 0 0 2 0 0 0 0 0 0 1.4155 -1.7775 0.0000 C 0 0 2 0 0 0 0 0 0 2.1652 0.6626 0.0000 C 0 0 0 0 0 0 0 0 0 2.8697 -1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5073 -0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0.4200 0.7465 0.0000 O 0 0 0 0 0 0 0 0 0 2.4238 -1.9358 0.0000 C 0 0 2 0 0 0 0 0 0 0.7013 -2.4916 0.0000 C 0 0 0 0 0 0 0 0 0 1.3057 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 3.0506 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3767 -0.1972 0.0000 C 0 0 2 0 0 0 0 0 0 2.8860 -2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 3.0959 2.1492 0.0000 O 0 0 0 0 0 0 0 0 0 3.9200 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3250 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2622 -0.6495 0.0000 C 0 0 1 0 0 0 0 0 0 4.0073 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1911 1.3574 0.0000 C 0 0 1 0 0 0 0 0 0 -3.1186 -0.1099 0.0000 C 0 0 2 0 0 0 0 0 0 -2.3042 -1.6675 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0766 0.8791 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1394 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0073 -0.5914 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9460 1.4187 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2377 2.8278 0.0000 O 0 0 0 0 0 0 0 0 0 0.4783 -1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 2.8860 0.0582 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 6 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 1 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 1 0 0 0 23 26 1 6 0 0 0 24 27 1 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 21 23 1 0 0 0 0 1 28 1 6 0 0 0 2 29 1 6 0 0 0 > C17H26O10 > 390.39 > 18524-94-2 > LOGANIN $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0 0 0.4320 -0.2105 0.0000 C 0 0 1 0 0 0 0 0 0 1.2959 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4034 0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0.4573 -1.2263 0.0000 C 0 0 1 0 0 0 0 0 0 1.2705 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 2.1757 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2579 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3782 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 1.3307 -1.7263 0.0000 O 0 0 0 0 0 0 0 0 0 2.1346 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 3.0333 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2579 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1503 0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 3.0333 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 2.1156 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1156 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0048 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 3.8877 1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0048 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1061 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8877 0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 > C15H14O6 > 290.273 > 35323-91-2 > (-)-EPICATECHIN $$$$ -- StrEd -- 43 47 0 0 1 0 0 0 0 0 0 0.0628 -3.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0.0628 -2.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0.8943 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7533 -4.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0.9570 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7061 -2.2883 0.0000 C 0 0 0 0 0 0 0 0 0 1.7887 -3.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0.9100 -5.2855 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6163 -3.7790 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7846 -5.3010 0.0000 O 0 0 0 0 0 0 0 0 0 1.8044 -2.8322 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5848 -2.7694 0.0000 C 0 0 0 0 0 0 0 0 0 2.6571 -2.3352 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6571 -2.1315 0.0000 O 0 0 0 0 0 0 0 0 0 2.6884 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 3.5358 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5410 -1.6187 0.0000 C 0 0 2 0 0 0 0 0 0 3.5515 -0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 4.4040 -2.3562 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5255 -0.6198 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4197 -2.1156 0.0000 C 0 0 1 0 0 0 0 0 0 4.4040 -1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 3.5515 0.1072 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3832 -0.1229 0.0000 C 0 0 1 0 0 0 0 0 0 -5.2671 -1.6187 0.0000 C 0 0 2 0 0 0 0 0 0 -4.4197 -3.1095 0.0000 O 0 0 0 0 0 0 0 0 0 5.3036 -0.9284 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2514 -0.6198 0.0000 C 0 0 2 0 0 0 0 0 0 -4.3675 0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1510 -2.1001 0.0000 O 0 0 0 0 0 0 0 0 0 6.1510 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1198 -0.0915 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4940 1.3102 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4940 2.2883 0.0000 C 0 0 1 0 0 0 0 0 0 -4.3517 2.8009 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6258 2.7852 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3360 3.7947 0.0000 C 0 0 1 0 0 0 0 0 0 -5.2201 2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6101 3.7947 0.0000 C 0 0 2 0 0 0 0 0 0 -3.4783 4.3074 0.0000 C 0 0 2 0 0 0 0 0 0 -5.1887 4.3388 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7262 4.2759 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4626 5.3010 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 6 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 17 14 1 1 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 25 30 1 1 0 0 0 27 31 1 0 0 0 0 28 32 1 6 0 0 0 29 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 6 0 0 0 39 42 1 6 0 0 0 40 43 1 1 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 19 22 2 0 0 0 0 25 28 1 0 0 0 0 39 40 1 0 0 0 0 > C28H34O15 > 610.57 > 520-26-3 > HESPERIDIN $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.7782 0.3816 0.0000 C 0 0 0 0 0 0 0 0 0 1.2858 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2250 0.3816 0.0000 C 0 0 0 0 0 0 0 0 0 1.2646 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0.7660 2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7447 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0.7782 -1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2371 2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 1.2554 3.0109 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7509 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 1.2767 -2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7356 3.0109 0.0000 O 0 0 0 0 0 0 0 0 0 2.2493 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2493 2.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0.7872 -3.0230 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 6 8 2 0 0 0 0 > C11H12O4 > 208.214 > 4206-58-0 > SINAPINALDEHYDE $$$$ -- StrEd -- 25 30 0 0 1 0 0 0 0 0 0 0.4159 -0.2593 0.0000 C 0 0 2 0 0 0 0 0 0 1.2844 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0.4159 -1.2321 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4312 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 2.1376 -0.2746 0.0000 C 0 0 0 0 0 0 0 0 0 1.2967 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4312 -1.7416 0.0000 C 0 0 0 0 0 0 0 0 0 1.2844 -1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2997 -0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 3.0153 0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 2.1376 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 2.1651 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2997 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1681 0.2440 0.0000 C 0 0 0 0 0 0 0 0 0 3.0306 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 2.3892 2.6962 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1681 -1.7416 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0182 -0.2593 0.0000 C 0 0 0 0 0 0 0 0 0 3.7672 1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 3.3620 2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0182 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4075 -2.7145 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7672 -1.9043 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3804 -2.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0.4159 1.0082 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 12 15 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 1 0 0 0 > C19H17NO4 > 323.35 > (+)-STYLOPINE $$$$ -- StrEd -- 24 28 0 0 1 0 0 0 0 0 0 0.1827 0.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0.1827 -0.0529 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7597 1.2429 0.0000 C 0 0 0 0 0 0 0 0 0 1.0495 1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0.1827 1.9406 0.0000 O 0 0 0 0 0 0 0 0 0 1.0495 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7597 -0.3640 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3455 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1613 2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 1.9164 0.9378 0.0000 O 0 0 0 0 0 0 0 0 0 1.9164 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 1.0495 -1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3393 0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1520 2.2819 0.0000 C 0 0 0 0 0 0 0 0 0 2.7862 -0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 1.9164 -2.0643 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7410 1.4633 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7560 3.0882 0.0000 O 0 0 0 0 0 0 0 0 0 2.7862 -1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6832 1.7715 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6984 2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 3.6832 -2.0795 0.0000 O 0 0 0 0 0 0 0 0 0 3.6984 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0.1827 -1.0465 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 2 24 1 6 0 0 0 > C17H14O6 > 314.295 > 20186-22-5 > PISATIN $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0 0 2.2079 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 2.7063 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 1.2048 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 2.8776 -2.0549 0.0000 O 0 0 0 0 0 0 0 0 0 2.1987 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 3.6849 -0.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0.7126 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 3.7888 -1.6422 0.0000 C 0 0 0 0 0 0 0 0 0 1.2048 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2874 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7828 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7859 -1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2934 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2842 -2.1773 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7950 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2842 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3025 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7950 0.4220 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7797 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7888 -1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2751 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7581 2.1773 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 21 22 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 19 21 1 0 0 0 0 > C16H14O6 > 302.284 > 2',4',6'-TRIHYDROXY-3,4-METHYLENEDIOXYDIHYDROCHALCONE $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0 0 -1.7341 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7376 0.0035 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2255 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2255 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2395 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2464 -0.8568 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7341 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2218 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2218 -0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7272 -1.7341 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7376 1.7545 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2295 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0.2731 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2395 2.6217 0.0000 O 0 0 0 0 0 0 0 0 0 1.2768 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7480 3.4648 0.0000 C 0 0 0 0 0 0 0 0 0 1.7750 -2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 1.7649 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 2.7788 -2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 1.2665 -3.4648 0.0000 O 0 0 0 0 0 0 0 0 0 2.7684 -0.8568 0.0000 C 0 0 0 0 0 0 0 0 0 3.2770 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0.2834 -3.4648 0.0000 C 0 0 0 0 0 0 0 0 0 3.2567 0.0035 0.0000 O 0 0 0 0 0 0 0 0 0 4.2295 0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 7 11 2 0 0 0 0 21 22 1 0 0 0 0 > C19H20O6 > 344.36 > 2'-HYDROXY-2,4',5,6'-TETRAMETHOXYCHALCONE $$$$ -- StrEd -- 30 33 0 0 0 0 0 0 0 0 0 -1.2401 1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3879 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1154 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2401 2.2318 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3879 -0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0.4796 1.2343 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1154 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9789 1.2343 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1268 2.7325 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2401 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0.4681 -0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 1.3433 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0134 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9789 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2516 -1.7732 0.0000 O 0 0 0 0 0 0 0 0 0 1.3433 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0.4567 -1.7846 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0516 -1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3191 3.1909 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8770 2.6598 0.0000 C 0 0 0 0 0 0 0 0 0 2.2031 -0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9382 -2.1975 0.0000 C 0 0 0 0 0 0 0 0 0 3.0782 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 2.2145 -1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7789 -1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9879 -3.1909 0.0000 C 0 0 0 0 0 0 0 0 0 3.9418 -0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 3.0668 -2.2700 0.0000 C 0 0 0 0 0 0 0 0 0 3.9418 -1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 4.7789 -2.2547 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 7 10 2 0 0 0 0 9 14 1 0 0 0 0 12 16 2 0 0 0 0 28 29 2 0 0 0 0 > C25H24O5 > 404.46 > 482-53-1 > OSAJIN $$$$ -- StrEd -- 14 16 0 0 0 0 0 0 0 0 0 -0.0300 0.9160 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6994 0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0.8848 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8967 0.6055 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0060 1.9176 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.6946 -0.9185 0.0000 C 0 0 2 0 0 0 0 0 0 0.8776 -0.4514 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8896 -0.3599 0.0000 C 0 0 2 0 0 0 0 0 0 0.2130 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6769 -1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0349 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7499 -1.9176 0.0000 H 0 0 0 0 0 0 0 0 0 1.8213 -0.7860 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8213 0.0012 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 6 0 0 0 8 14 1 6 0 0 0 > C10H15Cl > 170.682 > 935-56-8 > 1-CHLOROADAMANTANE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.9965 -0.0073 0.0000 C 0 0 1 0 0 0 0 0 0 0.4934 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0.4934 -0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 2.0098 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4934 0.8641 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4934 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9965 -0.0073 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0098 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 1 0 0 0 6 7 1 0 0 0 0 > C6H14N2 > 114.191 > 2815-34-1 > TRANS-2,5-DIMETHYLPIPERAZINE $$$$ -- StrEd -- 28 28 0 0 1 0 0 0 0 0 0 1.4176 -1.1197 0.0000 N 0 0 0 0 0 0 0 0 0 1.4176 -0.0954 0.0000 C 0 0 1 0 0 0 0 0 0 2.3543 -1.4277 0.0000 C 0 0 2 0 0 0 0 0 0 0.4018 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0.3933 -0.0954 0.0000 C 0 0 1 0 0 0 0 0 0 2.3625 0.2041 0.0000 S 0 0 0 0 0 0 0 0 0 2.9580 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 2.6415 -2.3854 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2515 -1.6864 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4808 0.3916 0.0000 N 0 0 0 0 0 0 0 0 0 3.9362 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 3.8487 -0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 3.5949 -2.5892 0.0000 O 0 5 0 0 0 0 0 0 0 1.9836 -3.1595 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3385 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2002 0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3385 -1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2002 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0664 -0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0537 1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3261 1.9111 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9362 0.3916 0.0000 O 0 5 0 0 0 0 0 0 0 -3.0664 -1.1197 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0537 2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3385 2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2002 3.4182 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7269 -3.4182 0.0000 Na 0 3 0 0 0 0 0 0 0 1.1354 2.6738 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 2 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 16 15 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 24 26 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 25 26 2 0 0 0 0 > C17H16N2Na2O6S > 422.37 > 4800-94-6 > CARBENICILLIN DISODIUM SALT $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4502 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0.4190 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4502 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3146 -1.0040 0.0000 N 0 3 0 0 0 0 0 0 0 1.2929 -0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0.4190 -2.0056 0.0000 F 0 0 0 0 0 0 0 0 0 0.4190 1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2929 -1.9839 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1573 -0.4960 0.0000 O 0 5 0 0 0 0 0 0 0 1.2929 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0.4190 2.0056 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1573 1.0016 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 > C6H2Cl2FNO2 > 209.991 > 2339-78-8 > 1,2-DICHLORO-4-FLUORO-5-NITROBENZENE $$$$ -- StrEd -- 20 21 0 0 1 0 0 0 0 0 0 -0.8766 -1.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0.7551 -1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8647 -2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6790 -1.0719 0.0000 C 0 0 0 0 0 0 0 0 0 1.6197 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0.7403 -2.4874 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0740 -2.9345 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7056 -2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5081 -1.5221 0.0000 C 0 0 0 0 0 0 0 0 0 1.6316 -0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4962 -2.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0.7670 0.3997 0.0000 N 0 0 0 0 0 0 0 0 0 2.4844 0.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0.7670 1.4125 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1214 1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 1.6435 1.9248 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9742 1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1451 2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 2.5081 1.4006 0.0000 O 0 0 0 0 0 0 0 0 0 1.6435 2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 14 12 1 1 0 0 0 15 14 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 > C15H18N2O3 > 274.32 > 57105-42-7 > INDOLE-3-ACETYL-L-VALINE $$$$ -- StrEd -- 201203 0 0 1 0 0 0 0 0 0 14.8149 2.8113 0.0000 C 0 0 0 0 0 0 0 0 0 14.5480 1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 15.7737 2.8647 0.0000 C 0 0 0 0 0 0 0 0 0 14.2277 3.6099 0.0000 C 0 0 0 0 0 0 0 0 0 13.6155 1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 15.3738 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 16.1473 1.9321 0.0000 N 0 0 0 0 0 0 0 0 0 16.2269 3.7701 0.0000 C 0 0 0 0 0 0 0 0 0 14.6548 4.5435 0.0000 C 0 0 0 0 0 0 0 0 0 13.6960 0.3862 0.0000 C 0 0 1 0 0 0 0 0 0 15.6669 4.6231 0.0000 C 0 0 0 0 0 0 0 0 0 14.6014 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 12.8430 -0.1999 0.0000 N 0 0 0 0 0 0 0 0 0 15.4534 0.5191 0.0000 N 0 0 0 0 0 0 0 0 0 14.6810 -1.0519 0.0000 O 0 0 0 0 0 0 0 0 0 12.0172 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 16.3064 -0.0398 0.0000 C 0 0 2 0 0 0 0 0 0 11.1108 -0.1193 0.0000 C 0 0 1 0 0 0 0 0 0 12.0434 1.3198 0.0000 O 0 0 0 0 0 0 0 0 0 17.2128 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 16.2802 -1.0519 0.0000 C 0 0 2 0 0 0 0 0 0 10.2578 0.4134 0.0000 N 0 0 0 0 0 0 0 0 0 11.0574 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 18.0386 -0.1465 0.0000 N 0 0 0 0 0 0 0 0 0 17.2662 1.3994 0.0000 O 0 0 0 0 0 0 0 0 0 17.1061 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 15.4011 -1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 9.4320 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 11.9638 -1.5061 0.0000 O 0 0 0 0 0 0 0 0 0 18.8917 0.3862 0.0000 C 0 0 2 0 0 0 0 0 0 16.9198 -2.5183 0.0000 C 0 0 0 0 0 0 0 0 0 8.5266 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 9.4853 -1.1325 0.0000 O 0 0 0 0 0 0 0 0 0 19.7708 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 18.8383 1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 7.6746 -0.2533 0.0000 N 0 0 0 0 0 0 0 0 0 8.4994 1.3198 0.0000 C 0 0 2 0 0 0 0 0 0 20.6228 0.4396 0.0000 N 0 0 0 0 0 0 0 0 0 19.7970 -1.0791 0.0000 O 0 0 0 0 0 0 0 0 0 19.7708 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 6.8478 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 9.3524 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 7.6474 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 21.4497 -0.1465 0.0000 C 0 0 2 0 0 0 0 0 0 19.6903 2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 5.9414 -0.1727 0.0000 C 0 0 1 0 0 0 0 0 0 6.8739 1.2926 0.0000 O 0 0 0 0 0 0 0 0 0 9.1661 2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 22.3561 0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 21.3691 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 20.5967 3.2111 0.0000 C 0 0 0 0 0 0 0 0 0 5.0894 0.3339 0.0000 N 0 0 0 0 0 0 0 0 0 5.8880 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 23.2081 -0.2533 0.0000 N 0 0 0 0 0 0 0 0 0 22.4356 1.2926 0.0000 O 0 0 0 0 0 0 0 0 0 22.2755 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 20.4899 4.1971 0.0000 N 0 0 0 0 0 0 0 0 0 4.3169 -0.3328 0.0000 C 0 0 0 0 0 0 0 0 0 6.7944 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 24.0601 0.3067 0.0000 C 0 0 2 0 0 0 0 0 0 22.2221 -2.5978 0.0000 C 0 0 0 0 0 0 0 0 0 3.4105 0.0136 0.0000 C 0 0 1 0 0 0 0 0 0 4.5032 -1.2926 0.0000 O 0 0 0 0 0 0 0 0 0 7.5940 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 6.9011 -2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 24.9392 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 24.0067 1.3198 0.0000 C 0 0 0 0 0 0 0 0 0 23.1285 -2.9704 0.0000 N 0 0 0 0 0 0 0 0 0 2.6109 -0.5725 0.0000 N 0 0 0 0 0 0 0 0 0 3.2776 0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 25.7923 0.3601 0.0000 N 0 0 0 0 0 0 0 0 0 24.9926 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 24.9392 1.7186 0.0000 C 0 0 0 0 0 0 0 0 0 23.1013 -3.9825 0.0000 C 0 0 0 0 0 0 0 0 0 1.9452 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 26.5919 -0.2533 0.0000 C 0 0 2 0 0 0 0 0 0 24.8597 2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 22.2221 -4.4368 0.0000 N 0 0 0 0 0 0 0 0 0 23.9271 -4.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0.9854 -0.0670 0.0000 C 0 0 1 0 0 0 0 0 0 2.2383 0.9996 0.0000 O 0 0 0 0 0 0 0 0 0 27.5245 0.1737 0.0000 C 0 0 0 0 0 0 0 0 0 26.5124 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 25.7923 3.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0.0529 0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 1.4386 0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 28.3503 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 27.6051 1.1597 0.0000 O 0 0 0 0 0 0 0 0 0 27.4177 -1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 25.7127 4.0903 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7730 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0529 1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0.7457 1.6119 0.0000 C 0 0 0 0 0 0 0 0 0 29.2033 0.1737 0.0000 C 0 0 2 0 0 0 0 0 0 27.3382 -2.7046 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7317 0.2805 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7196 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 30.0825 -0.3067 0.0000 C 0 0 0 0 0 0 0 0 0 29.1761 1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 28.2435 -3.0772 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5847 -0.3067 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8112 1.2926 0.0000 C 0 0 0 0 0 0 0 0 0 30.9345 0.2271 0.0000 N 0 0 0 0 0 0 0 0 0 30.1087 -1.2926 0.0000 O 0 0 0 0 0 0 0 0 0 30.1087 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 28.2174 -4.0893 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4639 0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0660 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 31.7614 -0.3862 0.0000 C 0 0 1 0 0 0 0 0 0 30.1087 2.5183 0.0000 C 0 0 0 0 0 0 0 0 0 27.3382 -4.5435 0.0000 N 0 0 0 0 0 0 0 0 0 29.0432 -4.6231 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3431 -0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4639 1.2131 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1062 1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2523 2.9181 0.0000 C 0 0 0 0 0 0 0 0 0 31.6546 -1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 32.6667 0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 30.9617 2.9976 0.0000 N 0 0 0 0 0 0 0 0 0 29.2567 3.0238 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1428 0.3601 0.0000 N 0 0 0 0 0 0 0 0 0 32.5872 -1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 33.4664 -0.5202 0.0000 N 0 0 0 0 0 0 0 0 0 32.7473 1.0257 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0219 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 32.5338 -2.7579 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9273 0.3067 0.0000 C 0 0 1 0 0 0 0 0 0 -6.0219 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 33.3596 -3.2907 0.0000 N 0 0 0 0 0 0 0 0 0 31.6546 -3.1839 0.0000 O 0 0 0 0 0 0 0 0 0 -7.7803 -0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 -6.9545 1.2926 0.0000 C 0 0 1 0 0 0 0 0 0 -8.6061 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 -7.8075 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1015 1.8254 0.0000 O 0 0 0 0 0 0 0 0 0 -9.5126 -0.0932 0.0000 C 0 0 1 0 0 0 0 0 0 -8.5266 1.3198 0.0000 O 0 0 0 0 0 0 0 0 0 -10.3384 0.4668 0.0000 N 0 0 0 0 0 0 0 0 0 -9.5659 -1.1053 0.0000 C 0 0 1 0 0 0 0 0 0 -11.1903 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 -10.4451 -1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 -8.7401 -1.6391 0.0000 O 0 0 0 0 0 0 0 0 0 -12.0706 0.3601 0.0000 C 0 0 1 0 0 0 0 0 0 -11.1108 -1.0791 0.0000 O 0 0 0 0 0 0 0 0 0 -12.9236 -0.1999 0.0000 N 0 0 0 0 0 0 0 0 0 -12.1501 1.3722 0.0000 C 0 0 0 0 0 0 0 0 0 -13.7756 0.3862 0.0000 C 0 0 0 0 0 0 0 0 0 -11.2437 1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 -14.6820 -0.0398 0.0000 C 0 0 1 0 0 0 0 0 0 -13.6960 1.3722 0.0000 O 0 0 0 0 0 0 0 0 0 -10.4179 1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 -11.1370 2.7841 0.0000 C 0 0 0 0 0 0 0 0 0 -15.5068 0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 -14.7343 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 -16.3598 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 -13.9096 -1.5857 0.0000 C 0 0 0 0 0 0 0 0 0 -15.6135 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 -17.2662 0.4668 0.0000 C 0 0 1 0 0 0 0 0 0 -16.3064 -0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 -18.1192 -0.1193 0.0000 N 0 0 0 0 0 0 0 0 0 -17.3196 1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 -18.9450 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 -16.3598 1.8515 0.0000 C 0 0 0 0 0 0 0 0 0 -19.8504 -0.0398 0.0000 C 0 0 1 0 0 0 0 0 0 -18.8917 1.4255 0.0000 O 0 0 0 0 0 0 0 0 0 -16.4132 2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 -20.7034 0.5191 0.0000 N 0 0 0 0 0 0 0 0 0 -19.9310 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 -15.4806 3.2111 0.0000 C 0 0 0 0 0 0 0 0 0 -21.5292 -0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 -18.9984 -1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 -15.5340 4.1971 0.0000 N 0 0 0 0 0 0 0 0 0 -22.4356 0.4134 0.0000 C 0 0 1 0 0 0 0 0 0 -21.4759 -1.0257 0.0000 O 0 0 0 0 0 0 0 0 0 -18.1988 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 -18.8917 -2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 -23.2876 -0.1727 0.0000 N 0 0 0 0 0 0 0 0 0 -22.4618 1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 -24.1134 0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 -21.6088 1.9321 0.0000 C 0 0 0 0 0 0 0 0 0 -23.3148 1.8788 0.0000 C 0 0 0 0 0 0 0 0 0 -25.0732 -0.0136 0.0000 C 0 0 1 0 0 0 0 0 0 -24.0339 1.3994 0.0000 O 0 0 0 0 0 0 0 0 0 -25.8718 0.5725 0.0000 N 0 0 0 0 0 0 0 0 0 -25.1528 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 -26.7782 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 -27.6585 0.5725 0.0000 C 0 0 0 0 0 0 0 0 0 -26.7782 -0.9190 0.0000 O 0 0 0 0 0 0 0 0 0 -28.4571 -0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 -29.3101 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 -30.1882 0.0136 0.0000 C 0 0 1 0 0 0 0 0 0 -29.2829 1.4789 0.0000 O 0 0 0 0 0 0 0 0 0 -31.0413 0.5464 0.0000 N 0 0 0 0 0 0 0 0 0 -30.2155 -0.9985 0.0000 C 0 0 2 0 0 0 0 0 0 -31.8681 -0.0136 0.0000 C 0 0 0 0 0 0 0 0 0 -29.3635 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 -31.0674 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 -32.7473 0.4396 0.0000 C 0 0 0 0 0 0 0 0 0 -31.8147 -0.9985 0.0000 O 0 0 0 0 0 0 0 0 0 -29.5498 -2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 -33.4664 -0.2261 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 1 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 17 14 1 6 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 6 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 6 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 30 24 1 1 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 1 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 2 0 0 0 0 35 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 1 0 0 0 44 38 1 6 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 41 47 2 0 0 0 0 42 48 1 0 0 0 0 44 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 6 0 0 0 46 53 1 0 0 0 0 49 54 1 0 0 0 0 49 55 2 0 0 0 0 50 56 1 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 1 0 0 0 56 61 1 0 0 0 0 58 62 1 0 0 0 0 58 63 2 0 0 0 0 59 64 1 0 0 0 0 59 65 1 0 0 0 0 60 66 1 0 0 0 0 60 67 1 0 0 0 0 61 68 1 0 0 0 0 62 69 1 1 0 0 0 62 70 1 0 0 0 0 66 71 1 0 0 0 0 66 72 2 0 0 0 0 67 73 1 0 0 0 0 68 74 1 0 0 0 0 69 75 1 0 0 0 0 76 71 1 6 0 0 0 73 77 1 0 0 0 0 74 78 1 0 0 0 0 74 79 2 0 0 0 0 75 80 1 0 0 0 0 75 81 2 0 0 0 0 76 82 1 0 0 0 0 76 83 1 0 0 0 0 77 84 1 0 0 0 0 80 85 1 1 0 0 0 80 86 1 0 0 0 0 82 87 1 0 0 0 0 82 88 2 0 0 0 0 83 89 1 0 0 0 0 84 90 1 0 0 0 0 85 91 1 0 0 0 0 85 92 1 0 0 0 0 86 93 1 0 0 0 0 94 87 1 1 0 0 0 89 95 1 0 0 0 0 91 96 1 0 0 0 0 91 97 2 0 0 0 0 94 98 1 0 0 0 0 94 99 1 0 0 0 0 95100 1 0 0 0 0 96101 1 1 0 0 0 96102 1 0 0 0 0 98103 1 0 0 0 0 98104 2 0 0 0 0 99105 1 0 0 0 0 100106 1 0 0 0 0 101107 1 0 0 0 0 108102 1 0 0 0 0 109103 1 6 0 0 0 105110 1 0 0 0 0 106111 1 0 0 0 0 106112 2 0 0 0 0 107113 1 0 0 0 0 107114 2 0 0 0 0 108115 1 0 0 0 0 108116 1 0 0 0 0 109117 1 0 0 0 0 109118 1 0 0 0 0 110119 1 0 0 0 0 110120 2 0 0 0 0 113121 1 0 0 0 0 117122 1 0 0 0 0 118123 1 0 0 0 0 118124 2 0 0 0 0 121125 1 0 0 0 0 122126 1 0 0 0 0 125127 1 0 0 0 0 125128 2 0 0 0 0 126129 1 0 0 0 0 126130 2 0 0 0 0 127131 1 1 0 0 0 127132 1 0 0 0 0 131133 1 0 0 0 0 132134 1 0 0 0 0 132135 1 1 0 0 0 133136 1 0 0 0 0 133137 2 0 0 0 0 136138 1 6 0 0 0 136139 1 0 0 0 0 138140 1 0 0 0 0 139141 1 0 0 0 0 139142 1 6 0 0 0 140143 1 0 0 0 0 140144 2 0 0 0 0 143145 1 1 0 0 0 143146 1 0 0 0 0 145147 1 0 0 0 0 148146 1 0 0 0 0 147149 1 0 0 0 0 147150 2 0 0 0 0 148151 1 0 0 0 0 148152 1 0 0 0 0 149153 1 6 0 0 0 154149 1 0 0 0 0 153155 1 0 0 0 0 154156 1 0 0 0 0 154157 1 0 0 0 0 155158 1 0 0 0 0 155159 2 0 0 0 0 158160 1 1 0 0 0 158161 1 0 0 0 0 160162 1 0 0 0 0 161163 1 0 0 0 0 162164 1 0 0 0 0 162165 2 0 0 0 0 163166 1 0 0 0 0 164167 1 6 0 0 0 164168 1 0 0 0 0 166169 1 0 0 0 0 167170 1 0 0 0 0 171168 1 0 0 0 0 169172 1 0 0 0 0 170173 1 0 0 0 0 170174 2 0 0 0 0 171175 1 0 0 0 0 171176 1 0 0 0 0 173177 1 1 0 0 0 178173 1 0 0 0 0 177179 1 0 0 0 0 178180 1 0 0 0 0 178181 1 0 0 0 0 179182 1 0 0 0 0 179183 2 0 0 0 0 182184 1 6 0 0 0 182185 1 0 0 0 0 184186 1 0 0 0 0 186187 1 0 0 0 0 186188 2 0 0 0 0 187189 1 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 190192 2 0 0 0 0 191193 1 6 0 0 0 191194 1 0 0 0 0 193195 1 0 0 0 0 194196 1 0 0 0 0 194197 1 6 0 0 0 195198 1 0 0 0 0 195199 2 0 0 0 0 196200 1 0 0 0 0 198201 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 92 93 1 0 0 0 0 > C131H229N39O31 > 2846.5 > 20449-79-0 > MELITTIN $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0 0 1.1615 -1.0449 0.0000 C 0 0 2 0 0 0 0 0 0 0.5735 -1.8883 0.0000 N 0 0 0 0 0 0 0 0 0 2.1328 -1.3548 0.0000 C 0 0 2 0 0 0 0 0 0 0.5735 -0.2395 0.0000 C 0 0 1 0 0 0 0 0 0 1.7622 -0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3755 -1.5784 0.0000 C 0 0 0 0 0 0 0 0 0 1.1839 -2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 2.1520 -2.3549 0.0000 C 0 0 2 0 0 0 0 0 0 3.0148 -1.8596 0.0000 N 0 0 0 0 0 0 0 0 0 -0.3755 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0.8708 0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 1.3180 0.6871 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2383 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2383 -0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0.1933 1.4443 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1329 -1.6072 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2383 -3.0899 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1425 -0.5879 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2574 0.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0.4745 2.4350 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0148 -2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0148 -0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 1.4841 2.6585 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1710 3.1794 0.0000 O 0 0 0 0 0 0 0 0 0 2.6569 -0.5495 0.0000 H 0 0 0 0 0 0 0 0 0 2.2415 -3.1794 0.0000 H 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 16 18 2 0 0 0 0 3 25 1 6 0 0 0 8 26 1 6 0 0 0 > C15H18N4O5 > 334.33 > 50-07-7 > MITOMYCIN C $$$$ -- StrEd -- 23 26 0 0 0 0 0 0 0 0 0 0.1892 -0.1615 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7550 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 1.0872 0.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0.1584 -1.1765 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3732 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1364 1.1057 0.0000 C 0 0 0 0 0 0 0 0 0 1.9515 -0.2199 0.0000 C 0 0 0 0 0 0 0 0 0 1.1118 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8073 -1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 1.0226 -1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0.0139 -2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3881 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1421 1.2439 0.0000 C 0 0 0 0 0 0 0 0 0 1.9176 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 2.8464 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 2.0099 1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7695 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5295 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 2.8772 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 3.7076 -0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7753 0.5797 0.0000 O 0 0 0 0 0 0 0 0 0 3.7753 1.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0.1245 0.4936 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 5 9 1 0 0 0 0 10 14 1 0 0 0 0 13 17 2 0 0 0 0 16 19 1 0 0 0 0 1 23 1 1 0 0 0 > C16H14O6 > 302.284 > 1412-19-7 > HEMATOXYLIN $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 0.3046 -0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0.7959 0.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0.7309 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7140 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 1.8315 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0.3672 1.3330 0.0000 N 0 0 0 0 0 0 0 0 0 1.7497 -1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2607 -1.2005 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1861 0.5117 0.0000 O 0 5 0 0 0 0 0 0 0 2.2915 -0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2915 0.4997 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C7H6NNaO2 > 159.12 > 552-37-4 > SODIUM ANTHRANILATE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -0.1036 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0.7627 -0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1036 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9188 -0.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0.7627 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 1.6317 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7313 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7313 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 1.6453 -1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 2.4981 -0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5411 1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5411 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 2.4981 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3536 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3536 0.2987 0.0000 C 0 0 0 0 0 0 0 0 0 3.3536 -1.6869 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 7 8 2 0 0 0 0 10 13 1 0 0 0 0 14 15 1 0 0 0 0 > C14H10FN > 211.239 > 782-17-2 > 2-(4-FLUOROPHENYL)INDOLE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.8136 -0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6355 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7547 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0434 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0.2960 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9304 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2191 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 1.1241 0.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0.5945 2.1218 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1746 -2.1218 0.0000 C 0 0 0 0 0 0 0 0 0 1.9304 1.1999 0.0000 N 0 0 0 0 0 0 0 0 0 1.5790 2.1218 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 7 10 1 0 0 0 0 11 12 2 0 0 0 0 > C8H8N4 > 160.178 > 18489-25-3 > 5-BENZYL-1H-TETRAZOLE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4330 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4330 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 1.2990 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0.4330 -1.2501 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4330 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2990 -0.2500 0.0000 N 0 3 0 0 0 0 0 0 0 1.2990 1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 2.1651 -0.2500 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2990 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0.4330 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1651 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2990 -1.2501 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 > C7H6ClNO3 > 187.582 > 80866-77-9 > 1-CHLORO-2-METHOXY-3-NITROBENZENE $$$$ -- StrEd -- 15 14 0 0 1 0 0 0 0 0 0 1.7161 -0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0.8498 -0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 2.5824 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 1.7105 -1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0.0027 -0.6470 0.0000 C 0 0 2 0 0 0 0 0 0 3.4542 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 2.6072 -2.1147 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8719 -0.1697 0.0000 N 0 0 0 0 0 0 0 0 0 0.0027 -1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 3.4762 -1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7326 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8719 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6045 -0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4762 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2455 2.1147 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 8 5 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 3 0 0 0 0 7 10 2 0 0 0 0 > C13H18ClN > 223.745 > 14611-52-0 > SELEGILINE HYDROCHLORIDE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.8629 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0.8629 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 1.7294 1.0025 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0012 -1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 1.7294 -1.0025 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8629 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8629 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7294 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C6H7BrN2 > 187.039 > 17282-00-7 > 2-AMINO-3-BROMO-5-METHYLPYRIDINE $$$$ -- StrEd -- 12 12 0 0 1 0 0 0 0 0 0 -0.4334 0.9987 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4334 -0.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0.4334 1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2980 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0.4334 -0.5011 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2980 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 1.3003 0.9987 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1648 0.9987 0.0000 O 0 0 0 0 0 0 0 0 0 1.3003 -0.0011 0.0000 C 0 0 1 0 0 0 0 0 0 0.4334 -1.5009 0.0000 O 0 0 0 0 0 0 0 0 0 2.1648 1.4986 0.0000 O 0 0 0 0 0 0 0 0 0 2.1648 -0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 6 0 0 0 9 12 1 1 0 0 0 7 9 1 0 0 0 0 > C6H12O6 > 180.158 > 7282-81-7 > ALPHA-D-(+)-TALOSE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 0.3346 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 1.3456 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1636 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1636 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 1.8464 0.9304 0.0000 O 0 0 0 0 0 0 0 0 0 1.8464 -0.8004 0.0000 O 0 5 0 0 0 0 0 0 0 -1.1531 -0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1531 0.9304 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6634 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6673 0.0589 0.0000 N 0 0 0 0 0 0 0 0 0 2.6673 -0.9304 0.0000 K 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 > C7H6KNO2 > 175.228 > 138-84-1 > P-AMINOBENZOIC ACID POTASSIUM SALT $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 1.9526 -1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 1.0070 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 2.7521 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 2.0679 -2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0.8918 -0.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0.2076 -1.9679 0.0000 O 0 0 0 0 0 0 0 0 0 3.6668 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 2.9865 -3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0269 0.0192 0.0000 Mg 0 0 0 0 0 0 0 0 0 3.8014 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9417 0.4113 0.0000 O 0 0 0 0 0 0 0 0 0 4.7431 -2.9674 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0608 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9911 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2729 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1217 2.7867 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7866 1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0134 3.1632 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6938 1.5912 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8244 2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7431 2.9520 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 8 10 1 0 0 0 0 19 20 2 0 0 0 0 > C14H12MgN2O4 > 296.565 > 14926-08-0 > MAGNESIUM-P-AMINOBENZOATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.0072 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0.8739 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7310 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 1.5071 0.0000 S 0 0 0 0 0 0 0 0 0 -0.8619 -1.5071 0.0000 C 0 0 0 0 0 0 0 0 0 1.7310 0.9918 0.0000 F 0 0 0 0 0 0 0 0 0 0.3803 1.3771 0.0000 F 0 0 0 0 0 0 0 0 0 1.3554 -0.3491 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7310 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 11 2 0 0 0 0 > C7H5F3S > 178.178 > 13333-97-6 > 2-(TRIFLUOROMETHYL)THIOPHENOL $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.2239 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0.2239 -0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 1.1795 0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6401 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 1.1795 -0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6401 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 1.7423 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5041 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5041 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 2.7502 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3966 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 3.2632 -0.8457 0.0000 O 0 0 0 0 0 0 0 0 0 3.2476 0.8823 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2632 0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 > C11H11NO2 > 189.214 > 37033-93-5 > 5-ETHYLINDOLE-2-CARBOXYLIC ACID $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 -0.6232 0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0.3273 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9288 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4198 -0.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0.5366 -0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 1.0684 0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9106 1.2730 0.0000 N 0 0 0 0 0 0 0 0 0 -2.2331 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 1.4895 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 2.0214 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 2.2331 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 > C9H7NO > 145.161 > 1006-68-4 > 5-PHENYLOXAZOLE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4307 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4307 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0.4235 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 1.3066 -1.0179 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2994 -0.5222 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4307 -1.9924 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.4355 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3066 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4355 1.9924 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 > C7H8ClN > 141.6 > 7149-75-9 > 4-CHLORO-3-METHYLANILINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4384 -0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 1.3077 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0.4384 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4286 -0.5117 0.0000 N 0 0 0 0 0 0 0 0 0 1.2860 -1.4991 0.0000 O 0 0 0 0 0 0 0 0 0 2.1625 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4286 1.4991 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2956 -0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2956 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1625 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 8 9 1 0 0 0 0 > C6H6N2O2 > 138.126 > 5521-55-1 > 5-METHYL-2-PYRAZINECARBOXYLIC ACID $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 -0.9100 0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0.0554 0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3843 0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4011 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0.5561 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8860 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8537 -1.5503 0.0000 F 0 0 0 0 0 0 0 0 0 -2.4002 -0.9364 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0472 -1.7357 0.0000 F 0 0 0 0 0 0 0 0 0 0.0866 1.7189 0.0000 C 0 0 0 0 0 0 0 0 0 1.5263 0.8619 0.0000 N 0 0 0 0 0 0 0 0 0 2.4002 -0.1324 0.0000 N 0 0 0 0 0 0 0 0 0 2.1980 -1.3505 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 6 10 1 0 0 0 0 > C7H8ClF3N2 > 212.602 > 3107-33-3 > 3-(TRIFLUOROMETHYL)PHENYLHYDRAZINE HYDROCHLORIDE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 1.0372 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 1.0372 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 1.9851 -0.5422 0.0000 N 0 0 0 0 0 0 0 0 0 0.1680 -0.7208 0.0000 N 0 0 0 0 0 0 0 0 0 0.1680 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 1.9851 1.0779 0.0000 N 0 0 0 0 0 0 0 0 0 2.5575 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 2.3212 -1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7011 -0.2272 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7011 0.7602 0.0000 N 0 0 0 0 0 0 0 0 0 0.1680 2.2621 0.0000 O 0 0 0 0 0 0 0 0 0 3.3084 -1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 1.6489 -2.2621 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5913 -0.6998 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4393 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3084 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4184 0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 > C9H9N5O3 > 235.202 > 3056-33-5 > N2,9-DIACETYLGUANINE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 0.7882 -1.4478 0.0000 S 0 3 0 0 0 0 0 0 0 0.7882 -0.4454 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2169 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0.8181 -2.4927 0.0000 O 0 5 0 0 0 0 0 0 0 1.7580 -1.4377 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0868 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 1.6607 0.0621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0868 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 1.6607 1.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0.7882 1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0.8017 2.4927 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7580 0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H10O4S > 190.22 > 6192-52-5 > P-TOLUENESULFONIC ACID MONOHYDRATE $$$$ -- StrEd -- 11 11 0 0 1 0 0 0 0 0 0 0.4202 0.5033 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4226 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0.4202 -0.4912 0.0000 N 0 0 0 0 0 0 0 0 0 1.2990 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2990 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4563 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 2.1611 0.4815 0.0000 O 0 0 0 0 0 0 0 0 0 1.3183 1.9889 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3183 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1611 1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4683 -1.9889 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 9 1 0 0 0 0 > C5H6N2O4 > 158.114 > 5988-19-2 > L-DIHYDROOROTIC ACID $$$$ -- StrEd -- 43 46 0 0 1 0 0 0 0 0 0 0.6065 2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0.6065 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 1.4846 2.6115 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2613 2.6315 0.0000 O 0 3 0 0 0 0 0 0 0 -0.2613 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 1.6013 0.5101 0.0000 O 0 0 0 0 0 0 0 0 0 1.4846 3.6317 0.0000 C 0 0 0 0 0 0 0 0 0 2.3627 2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1395 2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1395 1.1039 0.0000 C 0 0 0 0 0 0 0 0 0 1.6267 -0.4643 0.0000 C 0 0 2 0 0 0 0 0 0 2.3627 4.1290 0.0000 C 0 0 0 0 0 0 0 0 0 3.2408 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0175 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0175 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0.7995 -1.0126 0.0000 O 0 0 0 0 0 0 0 0 0 2.4744 -0.9617 0.0000 C 0 0 1 0 0 0 0 0 0 3.2408 3.6113 0.0000 C 0 0 0 0 0 0 0 0 0 2.3627 5.1390 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9006 2.1139 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9006 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0175 -0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0.7995 -1.9566 0.0000 C 0 0 2 0 0 0 0 0 0 2.4744 -1.9059 0.0000 C 0 0 2 0 0 0 0 0 0 3.3067 -0.4542 0.0000 O 0 0 0 0 0 0 0 0 0 4.1187 4.0832 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7735 2.5860 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0431 -2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 1.6470 -2.4437 0.0000 C 0 0 2 0 0 0 0 0 0 3.3371 -2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0633 -3.4537 0.0000 O 0 0 0 0 0 0 0 0 0 1.6724 -3.4335 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1395 -3.4537 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6368 -4.2964 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6570 -2.5808 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6163 -4.2964 0.0000 C 0 0 1 0 0 0 0 0 0 -1.1597 -5.1390 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6265 -2.5808 0.0000 C 0 0 2 0 0 0 0 0 0 -3.1289 -3.4537 0.0000 C 0 0 2 0 0 0 0 0 0 -3.0986 -5.1390 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1189 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1187 -3.4537 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0126 3.8497 0.0000 Cl 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 1 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 6 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 1 0 0 0 23 29 1 0 0 0 0 24 30 1 1 0 0 0 28 31 1 0 0 0 0 29 32 1 6 0 0 0 33 31 1 1 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 6 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 6 0 0 0 38 41 1 6 0 0 0 39 42 1 1 0 0 0 9 10 2 0 0 0 0 13 18 2 0 0 0 0 20 21 1 0 0 0 0 24 29 1 0 0 0 0 38 39 1 0 0 0 0 > C27H31ClO15 > 630.99 > 18719-76-1 > KERACYANIN CHLORIDE $$$$ -- StrEd -- 21 20 0 0 0 0 0 0 0 0 0 0.4099 0.2303 0.0000 C 0 0 1 0 0 0 0 0 0 1.3135 -0.2184 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4038 -0.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0.4099 1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 2.1751 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 1.3315 -1.2418 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3075 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 3.0608 -0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1693 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 3.9403 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0489 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 4.8260 -0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9284 -0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 5.6936 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8141 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 6.5793 -0.1347 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6878 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 7.4409 0.3559 0.0000 O 0 0 0 0 0 0 0 0 0 -6.5732 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 -7.4409 -0.3741 0.0000 O 0 0 0 0 0 0 0 0 0 -6.5854 1.1160 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 > C16H32O5 > 304.427 > 533-87-9 > ALEURITIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4362 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0.4312 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4362 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2987 0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 1.2987 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0.4262 1.4987 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2987 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1661 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 2.1636 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1661 -1.0066 0.0000 C 0 0 0 0 0 0 0 0 0 3.0310 0.0075 0.0000 O 0 0 0 0 0 0 0 0 0 2.1611 1.5062 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0310 -1.5037 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 8 10 2 0 0 0 0 > C9H10ClNO2 > 199.637 > 19947-39-8 > 3-AMINO-3-(4-CHLOROPHENYL)PROPIONIC ACID $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.5658 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0.9774 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4188 -0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 1.1555 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0.2335 -1.5480 0.0000 N 0 0 0 0 0 0 0 0 0 1.9740 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6307 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0905 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 2.1546 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 2.5614 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0728 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 2.7444 1.5480 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.3809 -0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7444 1.2062 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C10H8ClNO2 > 209.632 > 1912-45-4 > 5-CHLOROINDOLE-3-ACETIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.2564 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2467 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 1.2480 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2563 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2480 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0.2660 -1.2985 0.0000 N 0 0 0 0 0 0 0 0 0 1.7534 -0.4320 0.0000 O 0 0 0 0 0 0 0 0 0 1.7438 1.2985 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2576 1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7438 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7534 -1.2985 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H8N2O2 > 152.153 > 603-81-6 > 2,3-DIAMINOBENZOIC ACID $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -0.4268 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4268 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0.4394 0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2933 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3057 -0.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0.4394 -0.9992 0.0000 O 0 0 0 0 0 0 0 0 0 1.2933 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0.4394 1.9813 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1597 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1721 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0.4394 -1.9813 0.0000 C 0 0 0 0 0 0 0 0 0 1.2933 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 2.1847 0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0386 -1.0118 0.0000 O 0 0 0 0 0 0 0 0 0 2.1721 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 3.0509 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9048 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 3.0509 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 3.9048 -1.0493 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 16 18 1 0 0 0 0 > C15H14O4 > 258.274 > 41351-30-8 > 2,4-DIMETHOXY-4'-HYDROXYBENZOPHENONE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 -1.2954 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2954 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1610 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1610 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 1.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0.4360 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 -1.7502 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0298 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0298 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0.4360 0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 1.3016 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8954 1.2493 0.0000 O 0 0 0 0 0 0 0 0 0 1.3016 -1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 2.1672 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8954 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 2.1672 -2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 3.0329 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 3.0329 -1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 3.8954 -2.2513 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 7 11 2 0 0 0 0 9 10 2 0 0 0 0 18 19 1 0 0 0 0 > C16H12O4 > 268.269 > 4'-HYDROXY-7-METHOXYISOFLAVONE $$$$ -- StrEd -- 21 22 0 0 0 0 0 0 0 0 0 -0.8420 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8420 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0.0016 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6890 -0.4893 0.0000 O 0 0 0 0 0 0 0 0 0 0.0016 -2.4427 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6890 -2.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0.8419 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6890 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0.8419 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5360 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 1.6889 -0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5326 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 2.5325 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3761 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5326 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 3.3795 -0.4893 0.0000 N 0 3 0 0 0 0 0 0 0 -4.2198 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3761 2.4427 0.0000 C 0 0 0 0 0 0 0 0 0 3.3658 1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 4.2198 -0.9802 0.0000 O 0 5 0 0 0 0 0 0 0 -4.2198 1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 7 9 1 0 0 0 0 18 21 1 0 0 0 0 > C16H15NO4 > 285.299 > 55507-05-6 > TRANS-3-BENZYLOXY-4-METHOXY-BETA-NITROSTYRENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4825 -0.0914 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1648 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 1.4643 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0.1479 -1.0324 0.0000 N 0 0 0 0 0 0 0 0 0 0.1672 1.6124 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1492 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 1.7989 1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0.7978 -1.7952 0.0000 N 0 0 0 0 0 0 0 0 0 1.1490 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4836 -0.4572 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7989 1.2466 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 > C7H8N2O2 > 152.153 > 2-HYDRAZINOBENZOIC ACID $$$$ -- StrEd -- 22 23 0 0 0 0 0 0 0 0 0 -2.4208 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3793 -0.5061 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4118 0.7852 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6153 -0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9554 0.3038 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3568 1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6930 -0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9588 0.3128 0.0000 N 0 3 0 0 0 0 0 0 0 0.1036 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 -5.4718 -0.5422 0.0000 O 0 0 0 0 0 0 0 0 0 -5.4493 1.1813 0.0000 O 0 5 0 0 0 0 0 0 0 1.0170 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0090 -2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 1.8225 -1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 2.7404 -0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 2.9564 0.1643 0.0000 O 0 0 0 0 0 0 0 0 0 3.6046 -1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 3.9556 0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 4.3559 -0.6501 0.0000 C 0 0 0 0 0 0 0 0 0 4.4685 1.1227 0.0000 N 0 3 0 0 0 0 0 0 0 3.9779 2.0002 0.0000 O 0 0 0 0 0 0 0 0 0 5.4718 1.1094 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 5 6 2 0 0 0 0 18 19 2 0 0 0 0 > C13H8N2O7 > 304.216 > 1,5-BIS-(5-NITRO-2-FURYL)-1,4-PENTADIENE-3-ONE $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0 0 -0.0012 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8677 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0.8654 0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0012 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8677 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7319 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0.8654 1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 1.7319 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8677 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0.8654 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0012 1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7319 1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7319 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 1.7319 1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 1.7319 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 7 11 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 > C13H8O2 > 196.205 > 2,3-DIHYDRO-1H-PHENALENE-1,3-DIONE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 1.4842 0.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0.4761 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 2.1448 1.1005 0.0000 O 0 0 0 0 0 0 0 0 0 1.3398 -0.6859 0.0000 C 0 0 0 0 0 0 0 0 0 2.4925 -0.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0.1577 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3156 -0.0655 0.0000 N 0 0 0 0 0 0 0 0 0 1.8292 2.0365 0.0000 C 0 0 0 0 0 0 0 0 0 2.1180 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 3.3696 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8210 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0.8638 2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1098 0.5095 0.0000 C 0 0 0 0 0 0 0 0 0 1.9148 -2.2397 0.0000 O 0 0 0 0 0 0 0 0 0 3.0540 -0.9160 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5110 2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0886 0.2956 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4631 1.9643 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7492 1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4042 -0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3696 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 18 19 1 0 0 0 0 > C17H21NO3 > 287.359 > 41340-25-4 > ETODOLAC $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.5333 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1456 -0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0.2372 1.4663 0.0000 C 0 0 0 0 0 0 0 0 0 1.5084 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1208 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7356 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 1.8022 -0.6670 0.0000 O 0 0 0 0 0 0 0 0 0 2.1874 1.0185 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4146 0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8023 -0.7344 0.0000 N 0 3 0 0 0 0 0 0 0 2.7798 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3922 1.1798 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7798 -0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5085 -1.6878 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 6 9 1 0 0 0 0 > C9H9NO4 > 195.175 > 7356-11-8 > METHYL 4-METHYL-3-NITROBENZOATE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.8247 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0.8247 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0422 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 1.6890 -1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0422 0.9908 0.0000 C 0 0 0 0 0 0 0 0 0 1.6890 0.9908 0.0000 N 0 3 0 0 0 0 0 0 0 -0.9066 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0422 -2.0093 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.6890 -2.0093 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9066 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 1.6770 2.0093 0.0000 O 0 0 0 0 0 0 0 0 0 2.5342 0.4900 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7734 -1.0052 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7734 0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5342 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5904 1.9780 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 7 10 1 0 0 0 0 > C9H8ClNO5 > 245.619 > 82330-54-9 > 2-CHLORO-3,4-DIMETHOXY-6-NITROBENZALDEHYDE $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 0.0951 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0.0951 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 1.0678 -0.4286 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7716 -0.6524 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7716 1.3579 0.0000 C 0 0 0 0 0 0 0 0 0 1.0052 1.1869 0.0000 N 0 0 0 0 0 0 0 0 0 1.6359 0.3732 0.0000 N 0 0 0 0 0 0 0 0 0 1.4217 -1.3579 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6359 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6359 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 > C6H6N4 > 134.141 > 1614-12-6 > 1-AMINOBENZOTRIAZOLE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.1203 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0.8401 0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0.3586 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8401 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 1.8028 0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0.6017 1.9413 0.0000 O 0 0 0 0 0 0 0 0 0 1.3190 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5622 -0.1336 0.0000 N 0 0 0 0 0 0 0 0 0 2.0412 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 2.5250 1.3853 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.5573 -1.9413 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.5250 0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 7 9 1 0 0 0 0 > C7H5Cl2NO2 > 206.028 > 3,5-DICHLORO-2-HYDROXYBENZALDEHYDE OXIME $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0061 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8849 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0.8777 0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0061 1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8849 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0.8777 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8753 2.1996 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0061 -1.2076 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7589 -1.1956 0.0000 F 0 0 0 0 0 0 0 0 0 1.7589 -1.2076 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0061 -2.1996 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 > C7H5F3O > 162.111 > 220227-37-2 > 3,4,5-TRIFLUOROBENZYL ALCOHOL $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0024 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8835 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0.8811 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0024 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8835 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0.8811 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8715 2.2016 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0024 -1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7551 -1.1977 0.0000 F 0 0 0 0 0 0 0 0 0 1.7551 -1.1977 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0024 -2.2016 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 > C7H4BrF3 > 225.008 > 220141-72-0 > 3,4,5-TRIFLUOROBENZYL BROMIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0012 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0.9952 0.0012 0.0000 S 0 0 0 0 0 0 0 0 0 -0.4994 -0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4994 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0.9952 -0.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0.9952 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.0013 0.0012 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.5006 -0.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -1.7317 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5006 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 1.7317 0.0000 F 0 0 0 0 0 0 0 0 0 -2.0013 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 > C6H3ClF2O2S > 212.604 > 60230-36-6 > 2,6-DIFLUOROBENZENESULFONYL CHLORIDE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.4470 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0.3823 -0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3436 -0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3798 0.5567 0.0000 C 0 0 0 0 0 0 0 0 0 1.2789 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1730 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2116 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 1.3436 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 2.1133 -1.1096 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1107 0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0746 -0.7709 0.0000 Br 0 0 0 0 0 0 0 0 0 2.2403 0.8853 0.0000 C 0 0 0 0 0 0 0 0 0 3.0099 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 3.0746 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 7 10 1 0 0 0 0 13 14 1 0 0 0 0 > C11H13BrO2 > 257.127 > 57999-49-2 > 2-(3-BROMOPHENOXY)TETRAHYDRO-2H-PYRAN $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.1471 0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0.8378 0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0.4779 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 2.1256 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1356 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4981 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 2.1788 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 3.1295 -0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 2.2473 0.8087 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8100 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7884 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4577 -0.0938 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1295 -0.8366 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 6 10 1 0 0 0 0 > C12H15N > 173.258 > 3288-99-1 > 4-TERT-BUTYLPHENYLACETONITRILE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.9762 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0.6729 -0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0.2972 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 1.9537 0.6897 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2974 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 1.3518 -1.2146 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6729 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0.6030 2.1704 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6326 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9763 0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 1.0509 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9537 -0.1697 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2522 -1.1255 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6326 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 10 1 0 0 0 0 > C9H9BrO4 > 261.072 > 20731-48-0 > 3-BROMO-4,5-DIMETHOXYBENZOIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4309 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4309 -1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0.4309 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 1.2953 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2976 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4309 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 2.1643 -0.5044 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2976 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1643 -1.0003 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1643 1.0003 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C7H5IO2 > 248.02 > 135242-71-6 > 3-HYDROXY-4-IODOBENZALDEHYDE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.4220 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4220 -0.7573 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2911 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0.4386 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0.4386 -1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2993 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0.4386 1.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0.4386 -2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4220 2.2511 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4304 -2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 1.2993 -2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3972 3.2525 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4386 -3.7532 0.0000 C 0 0 0 0 0 0 0 0 0 1.2993 -3.7532 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3724 4.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0.4386 -4.2539 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 3 0 0 0 0 13 16 2 0 0 0 0 7 9 1 0 0 0 0 14 16 1 0 0 0 0 > C14H11NO > 209.247 > 52805-36-4 > 4-BENZYLOXYBENZONITRILE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.4296 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4272 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0.4296 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3033 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4152 1.4970 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4272 -1.4970 0.0000 N 0 0 0 0 0 0 0 0 0 1.3033 -1.4970 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.3033 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 > C6H6BrN > 172.024 > 4926-28-7 > 2-BROMO-4-METHYLPYRIDINE $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0 0 -0.0082 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0.8538 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8731 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0082 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 1.7187 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0.8538 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7380 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8731 0.7519 0.0000 O 0 5 0 0 0 0 0 0 0 -0.8731 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0.8538 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 2.5834 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 1.7187 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 1.7076 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7380 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6027 -0.2397 0.0000 C 0 0 0 0 0 0 0 0 0 3.4703 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 2.5945 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 2.5505 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 1.6966 2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6027 -2.2475 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4703 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 3.4703 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4703 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4127 1.2751 0.0000 Na 0 3 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 20 23 2 0 0 0 0 9 14 1 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 > C19H15NaO4 > 330.32 > 129-06-6 > WARFARIN SODIUM $$$$ -- StrEd -- 19 21 0 0 1 0 0 0 0 0 0 0.0724 0.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0.8281 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8476 0.6608 0.0000 C 0 0 2 0 0 0 0 0 0 0.4210 1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 1.7148 1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0.9257 -0.5856 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6618 1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1543 -0.2314 0.0000 C 0 0 0 0 0 0 0 0 0 1.4527 1.9545 0.0000 N 0 0 0 0 0 0 0 0 0 2.6181 0.6775 0.0000 C 0 0 0 0 0 0 0 0 0 1.8709 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4509 0.6970 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1497 -0.2314 0.0000 C 0 0 1 0 0 0 0 0 0 2.7380 -0.3793 0.0000 N 0 0 0 0 0 0 0 0 0 3.4128 1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 1.9740 -1.9824 0.0000 N 0 0 0 0 0 0 0 0 0 -3.3849 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6879 -1.0652 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4128 1.9824 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 1 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 13 18 1 6 0 0 0 17 19 1 0 0 0 0 5 9 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 > C10H13N5O4 > 267.245 > 19916-78-0 > 2'-DEOXYGUANOSINE $$$$ -- StrEd -- 45 47 0 0 1 0 0 0 0 0 0 -0.0852 -0.0652 0.0000 C 0 0 1 0 0 0 0 0 0 0.8011 -0.5764 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9601 -0.5764 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0852 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 1.6757 -0.0652 0.0000 C 0 0 1 0 0 0 0 0 0 0.8011 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0.8463 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9431 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8292 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9884 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0.7839 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9431 1.4570 0.0000 O 0 0 0 0 0 0 0 0 0 1.6586 0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 2.5448 -0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 1.7326 -1.0879 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0740 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8178 -2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7212 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 2.4994 1.4855 0.0000 C 0 0 1 0 0 0 0 0 0 3.4028 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7040 -1.5991 0.0000 C 0 0 2 0 0 0 0 0 0 -2.4599 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3746 -3.0020 0.0000 C 0 0 0 0 0 0 0 0 0 3.3914 1.0027 0.0000 C 0 0 1 0 0 0 0 0 0 2.4711 2.4910 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5618 -2.0931 0.0000 O 0 0 0 0 0 0 0 0 0 4.2491 1.5424 0.0000 C 0 0 0 0 0 0 0 0 0 3.4311 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 3.3288 3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5618 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 4.2036 2.5536 0.0000 C 0 0 0 0 0 0 0 0 0 3.9595 3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 2.7438 3.8033 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4252 -3.5589 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7040 -3.5589 0.0000 O 0 0 0 0 0 0 0 0 0 3.7550 4.6156 0.0000 O 0 0 0 0 0 0 0 0 0 4.8058 3.8942 0.0000 O 0 5 0 0 0 0 0 0 0 -5.2829 -2.9340 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1237 -3.5872 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1123 -4.6156 0.0000 O 0 0 0 0 0 0 0 0 0 -6.8565 -2.9851 0.0000 O 0 5 0 0 0 0 0 0 0 -5.4024 -1.7809 0.0000 Na 0 3 0 0 0 0 0 0 0 6.8565 2.1729 0.0000 Na 0 3 0 0 0 0 0 0 0 -0.0512 -1.0081 0.0000 H 0 0 0 0 0 0 0 0 0 2.5336 0.4857 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 8 3 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 6 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 26 1 1 0 0 0 24 27 1 0 0 0 0 24 28 1 1 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 8 16 1 0 0 0 0 11 13 2 0 0 0 0 18 21 1 0 0 0 0 20 24 1 0 0 0 0 29 31 1 0 0 0 0 1 44 1 6 0 0 0 19 45 1 1 0 0 0 > C34H48Na2O7 > 614.73 > 7421-40-1 > CARBENOXOLONE DISODIUM SALT $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.4224 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0.4224 0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 -0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 1.3082 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4513 1.4888 0.0000 N 0 0 0 0 0 0 0 0 0 1.2986 1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3082 -0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4128 -1.4888 0.0000 N 0 0 0 0 0 0 0 0 0 2.1748 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3202 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 2.1844 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1844 1.4671 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 > C8H12N4 > 164.21 > 2,4-DIAMINO-[5,6]-CYCLOHEXANO-PYRIMIDINE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4345 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4320 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 1.2984 -1.0036 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.2984 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4320 -1.9976 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.4320 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2984 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4320 1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 > C7H6Br2 > 249.933 > 60956-23-2 > 3,4-DIBROMOTOLUENE $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 0.4010 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0.4010 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5455 -0.8092 0.0000 N 0 0 0 0 0 0 0 0 0 1.2703 -0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5455 0.8092 0.0000 N 0 0 0 0 0 0 0 0 0 1.2703 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1354 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 2.1373 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 2.1373 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1373 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 > C7H6N2O > 134.138 > 3097-21-0 > 2-HYDROXYBENZIMIDAZOLE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 0.2488 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 1.2495 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2514 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2514 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 1.7499 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 1.7499 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2521 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2521 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 2.7504 0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 2.7504 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7498 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 3.2534 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7504 0.0013 0.0000 B 0 0 0 0 0 0 0 0 0 -3.2534 -0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2534 0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 > C12H11BO2 > 198.029 > 5122-94-1 > 4-BIPHENYLBORONIC ACID $$$$ -- StrEd -- 24 24 0 0 0 0 0 0 0 0 0 -2.2084 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2063 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7030 -1.7243 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7030 0.0255 0.0000 N 0 0 0 0 0 0 0 0 0 -3.7202 -1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7075 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6922 -1.7243 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6922 0.0255 0.0000 N 0 0 0 0 0 0 0 0 0 -4.7183 -1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7013 0.0170 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1954 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2125 -2.5863 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2151 -0.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0.7899 -0.8537 0.0000 N 0 0 0 0 0 0 0 0 0 1.2868 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 2.2636 0.0043 0.0000 C 0 0 0 0 0 0 0 0 0 2.7647 0.8494 0.0000 N 0 0 0 0 0 0 0 0 0 2.2636 1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 3.7627 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 2.7647 2.5863 0.0000 C 0 0 0 0 0 0 0 0 0 4.2680 1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 3.7712 2.5863 0.0000 O 0 0 0 0 0 0 0 0 0 5.2151 -1.2061 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.1089 -2.1830 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 8 11 2 0 0 0 0 10 13 1 0 0 0 0 21 22 1 0 0 0 0 > C17H24Cl2N4O > 371.31 > 25905-77-5 > MINAPRINE DIHYDROCHLORIDE $$$$ -- StrEd -- 39 42 0 0 0 0 0 0 0 0 0 0.0000 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8663 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0.8663 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8663 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7328 0.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0.8663 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 1.7286 0.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0.8663 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.4980 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5991 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 2.5951 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0.8663 -1.9988 0.0000 C 0 0 0 0 0 0 0 0 0 1.7286 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4614 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5991 1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 3.4614 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 2.5951 1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -2.5022 0.0000 C 0 0 0 0 0 0 0 0 0 1.7286 -2.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0.8663 3.9998 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8663 3.9998 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3277 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4614 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 3.4614 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 4.3277 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 1.7286 -3.5006 0.0000 C 0 0 0 0 0 0 0 0 0 1.7286 3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1982 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3277 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 4.3277 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 5.1982 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0.8663 -3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 2.5951 3.9998 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1982 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 5.1982 -0.5012 0.0000 C 0 0 0 0 0 0 0 0 0 3.4614 3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 13 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 16 25 2 0 0 0 0 18 26 1 0 0 0 0 18 27 2 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 24 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 2 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 33 38 1 0 0 0 0 36 39 1 0 0 0 0 7 10 1 0 0 0 0 29 35 2 0 0 0 0 32 37 2 0 0 0 0 34 38 2 0 0 0 0 > C31H24O8 > 524.53 > 3,4,5-TRIBENZOYLOXYBENZOIC ACID N-PROPYL ESTER $$$$ -- StrEd -- 12 13 0 0 1 0 0 0 0 0 0 0.6559 0.7132 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1766 0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0.2110 1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 1.4723 0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 1.3279 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4724 -0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8738 1.2132 0.0000 O 0 0 0 0 0 0 0 0 0 0.4036 -0.2454 0.0000 C 0 0 1 0 0 0 0 0 0 1.1742 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4885 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4723 -0.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0.4105 -1.1765 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 6 2 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 1 0 0 0 > C10H16O > 152.236 > 1195-79-5 > (-)-FENCHONE $$$$ -- StrEd -- 13 10 0 0 0 0 0 0 0 0 0 0.9151 0.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0.4070 -0.7814 0.0000 P 0 0 0 0 0 0 0 0 0 0.4961 0.7958 0.0000 P 0 0 0 0 0 0 0 0 0 1.9071 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 1.8421 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 1.3341 -1.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0.7995 -1.7855 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5586 -0.7935 0.0000 O 0 5 0 0 0 0 0 0 0 1.1703 1.4677 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4720 0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0.2673 1.7855 0.0000 O 0 5 0 0 0 0 0 0 0 -1.9071 -1.0222 0.0000 Na 0 3 0 0 0 0 0 0 0 -1.5893 1.7855 0.0000 Na 0 3 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 > C2H6Na2O7P2 > 249.992 > 2809-21-4 > ETIDRONATE DISODIUM $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -1.7319 -0.9232 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8677 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9703 -1.9196 0.0000 F 0 0 0 0 0 0 0 0 0 -2.5864 -0.4369 0.0000 F 0 0 0 0 0 0 0 0 0 -1.4431 -1.8956 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0036 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8677 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0.8630 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 1.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0.8630 0.5572 0.0000 C 0 0 0 0 0 0 0 0 0 1.7271 1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 2.5864 1.5297 0.0000 N 0 0 0 0 0 0 0 0 0 2.2061 0.1673 0.0000 O 0 0 0 0 0 0 0 0 0 1.2408 1.9196 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 9 10 1 0 0 0 0 > C7H6F3NO2S > 225.191 > 830-43-3 > 4-(TRIFLUOROMETHYL)BENZENESULFONAMIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4058 0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4058 -0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2822 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0.4731 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2822 -1.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0.4731 -1.5064 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1413 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 1.3322 0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1413 -0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 2.1713 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0378 -1.4765 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.0378 0.0473 0.0000 O 0 0 0 0 0 0 0 0 0 2.1713 1.5064 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 7 9 1 0 0 0 0 > C9H6ClFO2 > 200.597 > 202982-65-8 > 4-CHLORO-2-FLUOROCINNAMIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4535 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4535 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3031 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0.4236 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3031 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1528 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 1.3031 0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1528 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3031 -2.0136 0.0000 F 0 0 0 0 0 0 0 0 0 2.1801 1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0298 -1.0174 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.0298 0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 2.1801 2.0136 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 6 8 1 0 0 0 0 > C9H6ClFO2 > 200.597 > 202982-66-9 > 4-CHLORO-3-FLUOROCINNAMIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.0120 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0.0120 -0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8546 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0.8810 1.2505 0.0000 B 0 0 0 0 0 0 0 0 0 -0.8546 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7235 0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0.8810 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 1.7235 0.7162 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7235 -0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8546 -1.7537 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7115 -2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 1 0 0 0 0 > C7H9BO3 > 151.958 > 10365-98-7 > 3-METHOXYPHENYLBORONIC ACID $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0 0 0.5511 0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 1.3924 0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 1.0770 -0.7723 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3879 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 1.9254 -0.2465 0.0000 C 0 0 2 0 0 0 0 0 0 1.5120 1.5809 0.0000 C 0 0 2 0 0 0 0 0 0 1.3235 -1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7106 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0334 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 2.7014 -0.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0.8123 2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 2.4621 1.9145 0.0000 N 0 0 0 0 0 0 0 0 0 2.3243 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6968 1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1776 2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0233 -0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7106 -1.2980 0.0000 O 0 0 0 0 0 0 0 0 0 3.6694 -0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 2.6469 2.8971 0.0000 C 0 0 0 0 0 0 0 0 0 2.8500 -2.6722 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3531 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6831 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3634 -2.0595 0.0000 C 0 0 0 0 0 0 0 0 0 1.8964 3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 3.5970 3.2271 0.0000 O 0 0 0 0 0 0 0 0 0 2.3823 -3.5534 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3322 0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6657 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6694 1.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0.1596 -1.1638 0.0000 H 0 0 0 0 0 0 0 0 0 2.6724 0.4134 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 3 5 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 16 21 1 0 0 0 0 3 30 1 6 0 0 0 5 31 1 6 0 0 0 > C22H25NO6 > 399.44 > BETA-LUMICOLCHICINE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 0.7502 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 1.5960 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0814 -0.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0.7362 0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 2.5429 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 1.6382 -1.7351 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9413 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0814 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 1.5960 1.2518 0.0000 O 0 0 0 0 0 0 0 0 0 3.4758 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 2.6020 -2.2886 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9413 0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7870 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0814 2.2886 0.0000 O 0 0 0 0 0 0 0 0 0 3.4758 -1.7351 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7870 1.2967 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6329 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6329 0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4758 1.2967 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 8 12 1 0 0 0 0 11 15 2 0 0 0 0 17 18 1 0 0 0 0 > C15H10O4 > 254.242 > 108238-41-1 > 3,6-DIHYDROXYFLAVONE $$$$ -- StrEd -- 14 13 0 0 0 0 0 0 0 0 0 0.4380 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0.4380 0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4380 -1.0039 0.0000 S 0 0 0 0 0 0 0 0 0 1.3066 -1.0039 0.0000 N 0 0 0 0 0 0 0 0 0 1.2992 0.9916 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3091 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 2.1653 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 2.1580 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 1.2992 1.9907 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1751 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 3.0363 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1751 -1.9907 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0363 -0.4921 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9646 0.8883 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 7 8 2 0 0 0 0 > C8H12N2O3S > 216.261 > 55749-30-9 > 2-(CARBOXYMETHYLTHIO)-4,6-DIMETHYLPYRIMIDINE MONOHYDRATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4441 0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0.4176 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3082 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4441 1.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0.4176 -0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3082 -0.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0.4176 2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3082 2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4441 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 1.2986 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1603 -1.2660 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1603 -0.7581 0.0000 O 0 0 0 0 0 0 0 0 0 1.2986 -2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 6 9 2 0 0 0 0 > C8H5BrO4 > 245.029 > 23341-91-5 > 5-BROMOISOPHTHALIC ACID $$$$ -- StrEd -- 23 26 0 0 0 0 0 0 0 0 0 0.7574 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 1.4987 -1.1361 0.0000 C 0 0 0 0 0 0 0 0 0 1.0333 0.4684 0.0000 N 0 0 0 0 0 0 0 0 0 -0.2374 -0.7060 0.0000 N 0 0 0 0 0 0 0 0 0 1.4987 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 2.3619 -0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0.3434 1.1841 0.0000 C 0 0 0 0 0 0 0 0 0 2.0024 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6932 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0.7092 -2.7405 0.0000 N 0 0 0 0 0 0 0 0 0 2.3619 -2.6121 0.0000 C 0 0 0 0 0 0 0 0 0 3.2411 -1.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0.6193 2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 2.2816 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2439 -2.5063 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6848 -1.5435 0.0000 C 0 0 0 0 0 0 0 0 0 3.2411 -2.1148 0.0000 C 0 0 0 0 0 0 0 0 0 1.5885 2.3811 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7894 -3.3438 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2496 -2.3651 0.0000 C 0 0 0 0 0 0 0 0 0 1.8645 3.3438 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7906 -3.2796 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2411 -2.2849 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 10 15 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 20 22 1 0 0 0 0 > C18H19ClN4 > 326.83 > 5786-21-0 > CLOZAPINE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 -2.2814 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2814 0.5562 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4266 -0.8768 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1204 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1204 1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4266 1.0339 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6002 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9594 -0.3834 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9594 0.5719 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1204 2.0205 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6159 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4266 2.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0.2827 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2939 2.4983 0.0000 C 0 0 0 0 0 0 0 0 0 1.2099 -0.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0.3268 -1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 2.1777 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 1.3387 -2.4983 0.0000 C 0 0 0 0 0 0 0 0 0 2.1934 -1.9169 0.0000 C 0 0 0 0 0 0 0 0 0 3.0922 -0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 3.9594 -0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 > C17H14O4 > 282.296 > 5,3'-DIMETHOXYFLAVONE $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 0.4122 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 1.2832 0.2411 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4496 0.2411 0.0000 N 0 0 0 0 0 0 0 0 0 0.4122 -1.2366 0.0000 O 0 0 0 0 0 0 0 0 0 2.1450 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3580 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 3.0130 0.2411 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1730 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 3.8840 -0.2535 0.0000 O 0 0 0 0 0 0 0 0 0 3.0130 1.2366 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0285 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8840 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 > C7H14N2O3 > 174.2 > 63059-33-6 > 5-BUTYLHYDANTOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4250 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 -0.5212 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4418 0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 1.2796 1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4418 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3036 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 2.1511 0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 1.2796 2.0138 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3036 -0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4418 -2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 2.1511 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1511 -1.0485 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H9ClO2 > 184.622 > 91367-05-4 > METHYL 4-CHLORO-3-METHYLBENZOATE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -1.3053 0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4510 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3053 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1657 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4510 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4450 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1657 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1657 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0.4272 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3053 -2.0004 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4450 2.5035 0.0000 C 0 0 0 0 0 0 0 0 0 1.2965 -1.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0.4272 -3.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0.4272 3.0096 0.0000 C 0 0 0 0 0 0 0 0 0 1.2965 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 2.1657 -0.0089 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 8 10 2 0 0 0 0 > C11H13NO4 > 223.229 > 41438-38-4 > 2,4-DIETHYLPYRIDINE DICARBOXYLATE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 0.3719 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 1.2599 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4743 -0.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0.3560 0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 2.1188 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 1.3492 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3460 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4743 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 3.0672 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 2.3104 -2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3460 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2051 -0.7553 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4743 2.2211 0.0000 O 0 0 0 0 0 0 0 0 0 3.1087 -1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 3.9230 -0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2051 1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0640 -0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0640 0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9230 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 8 11 1 0 0 0 0 10 14 2 0 0 0 0 17 18 1 0 0 0 0 > C15H10O4 > 254.242 > 6,3'-DIHYDROXYFLAVONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4250 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0.4250 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4250 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 1.3012 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4250 -1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 1.3012 -1.5347 0.0000 F 0 0 0 0 0 0 0 0 0 -1.2747 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 2.1511 0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 1.3012 1.5347 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2747 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1511 -1.5347 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H4BrFO2 > 219.01 > 112704-79-7 > 4-BROMO-2-FLUOROBENZOIC ACID $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 -0.4508 0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0.4435 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3081 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4508 1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0.4435 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 1.3081 0.5839 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3081 -0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3081 2.0865 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4508 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4508 -2.4166 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2194 2.4166 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 9 2 0 0 0 0 > C7H8BrClFN > 240.502 > 147181-08-6 > 4-BROMO-2-FLUOROBENZYLAMINE HYDROCHLORIDE $$$$ -- StrEd -- 22 23 0 0 1 0 0 0 0 0 0 0.4320 -0.2105 0.0000 C 0 0 1 0 0 0 0 0 0 1.2959 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4034 0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0.4573 -1.2263 0.0000 C 0 0 2 0 0 0 0 0 0 1.2705 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 2.1757 -0.2009 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2579 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3782 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 1.3307 -1.7263 0.0000 O 0 0 0 0 0 0 0 0 0 2.1346 1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 3.0333 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2579 -1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1503 0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 3.0333 1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 2.1156 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1156 -1.7769 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0048 -0.2928 0.0000 C 0 0 0 0 0 0 0 0 0 3.8877 1.8180 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0048 -1.3086 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1061 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8877 0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9225 1.9098 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 > C15H16O7 > 308.288 > 225937-10-0 > (+)-CATECHIN HYDRATE $$$$ -- StrEd -- 12 10 0 0 0 0 0 0 0 0 0 -0.8547 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.1082 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2278 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6299 -0.6428 0.0000 N 0 0 0 0 0 0 0 0 0 0.8041 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2318 0.8523 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4845 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7839 0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 2.0559 -0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 2.4845 0.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0.6716 1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0.5898 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 6 7 1 0 0 0 0 > C6H10N2O4 > 174.156 > 4-IMIDAZOLE ACRYLIC ACID DIHYDRATE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.0012 0.5755 0.0000 C 0 0 2 0 0 0 0 0 0 0.1577 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8463 0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0.8992 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0.4827 -0.3177 0.0000 C 0 0 2 0 0 0 0 0 0 -1.0629 -0.7920 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6841 0.6598 0.0000 O 0 0 0 0 0 0 0 0 0 1.6841 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 1.2555 -0.7198 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3648 -0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 1.6720 -1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8126 1.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0.2637 -1.2952 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 2 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 1 12 1 6 0 0 0 5 13 1 1 0 0 0 > C9H12O2 > 152.193 > 16473-11-3 > BICYCLO[3.3.1]NONANE-2,6-DIONE $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 -0.7426 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2419 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2419 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7536 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.7426 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7426 -1.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0.7426 0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7426 1.7368 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2543 -0.8653 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2543 0.8654 0.0000 O 0 0 0 0 0 0 0 0 0 1.2530 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 2.2543 -0.0084 0.0000 O 0 0 0 0 0 0 0 0 0 1.8668 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 7 11 1 0 0 0 0 > C7H8O6 > 188.137 > 71989-93-0 > 2,4,6-TRIHYDROXYBENZOIC ACID MONOHYDRATE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4226 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4226 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3041 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0.4419 1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3041 -0.7573 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1661 0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 1.3040 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0.4419 2.2528 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1661 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3041 -1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 2.1661 1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1661 -2.2528 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H9ClO2 > 184.622 > 34040-63-6 > METHYL M-(CHLOROMETHYL)BENZOATE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -0.3189 0.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0.5331 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1613 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8340 -0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3237 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0.5331 -0.6571 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1613 -0.6571 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8340 -1.2107 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1902 2.1686 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3069 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0493 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 1.5199 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7775 -1.5236 0.0000 C 0 0 0 0 0 0 0 0 0 2.2324 -0.2335 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2324 -0.4597 0.0000 H 0 0 0 0 0 0 0 0 0 -1.1180 -2.1686 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 7 15 1 6 0 0 0 8 16 1 1 0 0 0 > C12H20O2 > 196.29 > 17071-62-4 > 1,3-ADAMANTANEDIMETHANOL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4359 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0.4311 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4359 -1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 1.3125 -1.4775 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4214 0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 1.2884 0.5455 0.0000 N 0 3 0 0 0 0 0 0 0 -1.3101 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 2.1722 -0.9958 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3101 0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 1.2884 1.5232 0.0000 O 0 0 0 0 0 0 0 0 0 2.1482 0.0518 0.0000 O 0 5 0 0 0 0 0 0 0 -2.1722 -1.5232 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 > C7H7NO4 > 169.137 > 60463-12-9 > 5-HYDROXY-2-NITROBENZYL ALCOHOL $$$$ -- StrEd -- 17 16 0 0 0 0 0 0 0 0 0 -0.7423 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2494 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0.2430 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2494 -1.7316 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7423 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2506 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0.7424 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2506 -1.7316 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7423 -2.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0.2430 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2494 1.7395 0.0000 N 0 3 0 0 0 0 0 0 0 1.7488 -0.0040 0.0000 N 0 3 0 0 0 0 0 0 0 -0.7423 2.6033 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2506 1.7395 0.0000 O 0 5 0 0 0 0 0 0 0 2.2506 0.8678 0.0000 O 0 0 0 0 0 0 0 0 0 2.2506 -0.8572 0.0000 O 0 5 0 0 0 0 0 0 0 1.8940 1.9640 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 7 10 2 0 0 0 0 > C7H6N2O8 > 246.133 > 609-99-4 > 3,5-DINITRO-2-HYDROXYBENZOIC ACID HYDRATE $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0 0 -3.8077 0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8490 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3329 1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8930 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2610 -0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7047 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0373 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1818 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3170 0.2921 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1818 -1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0.5525 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 1.4171 0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 2.2592 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 3.1511 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 2.2366 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 3.9842 -0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 4.8625 0.1971 0.0000 O 0 0 0 0 0 0 0 0 0 3.9842 -1.2428 0.0000 O 0 0 0 0 0 0 0 0 0 5.7047 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 2 3 1 0 0 0 0 > C16H26O3 > 266.381 > 22963-93-5 > JUVENILE HORMONE III $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.0072 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8616 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.8736 0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7280 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8616 1.2611 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8616 -1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 1.7280 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7280 -1.2491 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0072 1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 > C9H12O > 136.194 > 14804-32-1 > 2-ETHYLANISOLE $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0 0 1.2782 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0.4179 0.0328 0.0000 N 0 0 0 0 0 0 0 0 0 2.1918 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 1.2660 1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4520 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 3.0617 0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 2.2234 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 2.1481 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0.3742 2.0569 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3097 0.0011 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4520 1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 3.0180 1.5782 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1796 0.5115 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2879 -0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0399 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1796 1.5345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1481 -1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0617 -1.0218 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0826 -2.0666 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 10 5 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 8 12 2 0 0 0 0 17 18 1 0 0 0 0 > C15H23ClN2O > 282.813 > 1722-62-9 > MEPIVACAINE HYDROCHLORIDE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.4177 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0.4177 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4442 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 1.3085 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4442 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 1.3085 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3060 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 1.3085 -1.7587 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3060 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 2.1705 0.7475 0.0000 O 0 0 0 0 0 0 0 0 0 1.3085 2.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0.4442 -2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 2.1705 -2.2451 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1705 1.2339 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1705 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 7 9 1 0 0 0 0 > C10H10ClNO3 > 227.647 > 20676-54-4 > METHYL 2-ACETAMIDO-5-CHLOROBENZOATE $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 0.4855 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 1.3378 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3510 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0.4855 -1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 1.2908 0.7252 0.0000 C 0 0 0 0 0 0 0 0 0 2.2182 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2188 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3226 0.6940 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3510 -2.3076 0.0000 O 0 0 0 0 0 0 0 0 0 2.1305 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 3.0703 -0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2188 -1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0835 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 3.0109 0.8129 0.0000 C 0 0 0 0 0 0 0 0 0 2.1431 2.3076 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0835 -2.3076 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9514 -0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 3.8474 1.3676 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9514 -1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8474 -2.3076 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 9 12 1 0 0 0 0 11 14 2 0 0 0 0 17 19 1 0 0 0 0 > C15H10O5 > 270.241 > 485-63-2 > 3',4',7-TRIHYDROXYISOFLAVONE $$$$ -- StrEd -- 40 41 0 0 1 0 0 0 0 0 0 8.3123 0.0079 0.0000 C 0 0 2 0 0 0 0 0 0 9.1611 -0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 8.3366 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 7.4313 -0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 10.0740 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 8.4886 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 9.8019 -1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 9.2252 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 7.4635 1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 6.5585 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 10.0901 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 5.6697 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 4.8048 0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 5.6296 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 3.9159 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 3.0671 0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 2.1782 -0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 1.3133 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 2.1381 -1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0.4086 -0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4086 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3133 -0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1782 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0671 -0.1602 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1381 1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9159 0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8048 -0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6697 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5585 -0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6296 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 -7.4313 0.4323 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3123 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 -9.1611 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3366 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0740 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 -9.8019 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 -8.4886 1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2252 -1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 -7.4635 -1.5375 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0901 -0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 8 11 1 0 0 0 0 38 40 1 0 0 0 0 > C40H56 > 536.88 > 7488-99-5 > A-CAROTENE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 1.3072 -0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0.3261 -0.3639 0.0000 C 0 0 2 0 0 0 0 0 0 1.9751 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 1.6307 0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3261 0.3719 0.0000 C 0 0 1 0 0 0 0 0 0 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 2.9562 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 2.6197 0.9485 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3072 0.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 3.2875 0.1892 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9751 0.9301 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6307 -0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9562 0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6197 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2875 -0.1944 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 8 11 1 0 0 0 0 15 16 1 0 0 0 0 > C14H14O2 > 214.264 > 655-48-1 > (+/-)-HYDROBENZOIN $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > 28107-09-7 > 4-AMINOBENZALDEHYDE POLYMER $$$$ -- StrEd -- 33 28 0 0 0 0 0 0 0 0 0 2.0861 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 2.0861 1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 1.3991 0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 2.9421 0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 2.9421 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 1.3991 2.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0.4100 0.1440 0.0000 O 0 0 0 0 0 0 0 0 0 1.7659 -0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 3.8017 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 3.8017 1.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0.4100 2.5142 0.0000 O 0 0 0 0 0 0 0 0 0 1.7659 3.4313 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2914 0.8308 0.0000 Mg 0 0 0 0 0 0 0 0 0 -0.2914 1.8091 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5286 0.8308 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4458 0.4388 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7947 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1364 1.1510 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4171 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7982 -0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0249 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5179 -1.7767 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4096 -1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0248 -2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5899 -1.3811 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4928 -2.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0.3417 -1.7588 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0535 -3.1327 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2840 -3.4313 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1079 -3.3270 0.0000 O 0 0 0 0 0 0 0 0 0 1.7084 -2.7443 0.0000 O 0 0 0 0 0 0 0 0 0 3.0500 -1.6545 0.0000 O 0 0 0 0 0 0 0 0 0 4.4096 -0.4747 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 25 27 1 0 0 0 0 9 10 2 0 0 0 0 23 24 2 0 0 0 0 > C16H22MgO16 > 494.65 > 84665-66-7 > MONOPEROXYPHTHALIC ACID MAGNESIUM SALT HEXAHYDRATE $$$$ -- StrEd -- 34 35 0 0 1 0 0 0 0 0 0 -0.8677 -0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0.1300 -0.0881 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4086 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3163 0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0.6623 0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0.5744 -0.9727 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4104 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9643 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7755 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0.2222 1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 1.6601 0.6916 0.0000 O 0 0 0 0 0 0 0 0 0 1.2912 -1.6643 0.0000 C 0 0 1 0 0 0 0 0 0 -2.9637 -1.6643 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5007 -2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2367 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0.7504 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 2.2721 -1.3498 0.0000 C 0 0 1 0 0 0 0 0 0 1.0396 -2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5067 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9531 -1.6182 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6833 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0.3018 3.3661 0.0000 C 0 0 0 0 0 0 0 0 0 1.7523 2.4229 0.0000 O 0 0 0 0 0 0 0 0 0 2.9973 -2.0752 0.0000 C 0 0 1 0 0 0 0 0 0 2.5026 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 1.7857 -3.3201 0.0000 C 0 0 2 0 0 0 0 0 0 -3.0435 -3.4040 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1444 4.3095 0.0000 O 0 0 0 0 0 0 0 0 0 2.7332 -3.0561 0.0000 C 0 0 2 0 0 0 0 0 0 3.9531 -1.8026 0.0000 O 0 0 0 0 0 0 0 0 0 1.5468 -4.3095 0.0000 C 0 0 0 0 0 0 0 0 0 3.4459 -3.7478 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0645 2.5528 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2279 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 12 6 1 1 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 6 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 26 31 1 6 0 0 0 29 32 1 1 0 0 0 9 10 2 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 26 29 1 0 0 0 0 > C21H24O13 > 484.41 > QUERCITRIN DIHYDRATE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.0012 0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8658 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 1.5088 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8658 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7328 0.4852 0.0000 F 0 0 0 0 0 0 0 0 0 0.8658 -0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 1.7328 0.4852 0.0000 F 0 0 0 0 0 0 0 0 0 0.0012 -1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 7 9 1 0 0 0 0 > C6H3ClF2 > 148.539 > 38361-37-4 > 1-CHLORO-2,6-DIFLUOROBENZENE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4345 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4345 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 1.3011 -0.9906 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.3011 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4345 -2.0017 0.0000 I 0 0 0 0 0 0 0 0 0 -0.4345 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3011 0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4345 2.0017 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 > C6H3BrFI > 300.897 > 202865-73-4 > 2-BROMO-4-FLUORO-1-IODOBENZENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.0001 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8569 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0.0001 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 1.7403 0.2793 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8569 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 1.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0.0001 -1.7282 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7403 -1.7668 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 > C7H4BrFO > 203.011 > 94569-84-3 > 2-BROMO-5-FLUOROBENZALDEHYDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4333 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4333 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0.4309 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3023 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3023 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0.4333 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 1.2975 -0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0.4309 -1.5045 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1617 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1617 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 1.2975 0.9966 0.0000 O 0 0 0 0 0 0 0 0 0 2.1617 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 > C9H8O3 > 164.161 > 4122-56-9 > METHYL 2-FORMYLBENZOATE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 0.4936 -0.4454 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1662 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4142 -0.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0.5057 0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 1.4376 -0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0716 -0.9151 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2739 -0.3565 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4093 0.9150 0.0000 C 0 0 2 0 0 0 0 0 0 1.6181 -1.7674 0.0000 O 0 0 0 0 0 0 0 0 0 2.2009 -0.1397 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0540 -1.1848 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0812 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1269 -1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2787 0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2009 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3805 1.9216 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 0 0 0 0 7 15 1 6 0 0 0 8 16 1 1 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 > C14H22O2 > 222.327 > 15291-66-4 > 3,5,7-TRIMETHYLADAMANTANE-1-CARBOXYLIC ACID $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 0.5177 -0.4418 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1614 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3130 -0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0.5177 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 1.3725 -0.9499 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2089 -0.7983 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3075 -0.3552 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4311 0.9620 0.0000 C 0 0 2 0 0 0 0 0 0 2.2901 -0.4418 0.0000 O 0 0 0 0 0 0 0 0 0 1.3725 -1.8795 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0517 -1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1029 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6206 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2956 0.6057 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2901 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4311 1.8795 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 0 0 0 0 7 15 1 6 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 1 0 0 0 > C13H20O2 > 208.301 > 14670-94-1 > 3,5-DIMETHYLADAMANTANE-1-CARBOXYLIC ACID $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.1289 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7550 -0.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0.1289 -1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 1.0705 -0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6388 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7550 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 1.0705 -2.0591 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7550 -2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 1.6388 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6388 -1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5810 1.2619 0.0000 O 0 0 0 0 0 0 0 0 0 0.0855 1.2474 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5810 2.2590 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 > C10H9NO2 > 175.187 > 39830-66-5 > METHYL INDOLE-4-CARBOXYLATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4249 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0.4249 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4225 0.8992 0.0000 C 0 0 0 0 0 0 0 0 0 1.2747 0.9016 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4225 -1.0726 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2772 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 2.1294 0.4105 0.0000 N 0 0 0 0 0 0 0 0 0 1.3156 2.0572 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2772 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4153 -2.0572 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.1294 0.8992 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 9 2 0 0 0 0 > C7H5Br2NO > 278.931 > 175205-85-3 > 3,5-DIBROMOBENZAMIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.8657 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.0060 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0.8657 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 1.7326 0.4924 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8657 -0.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0.0060 1.5014 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0060 -1.5014 0.0000 N 0 0 0 0 0 0 0 0 0 1.7326 -1.5014 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8657 -1.0006 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7326 -1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C5H5Cl2N3 > 178.02 > 39906-04-2 > 5-AMINO-4,6-DICHLORO-2-METHYLPYRIMIDINE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0 0 0.8688 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0.0171 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 1.7239 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0.8688 -2.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0.0171 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 1.7239 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 1.7239 -2.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0.8688 0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8688 1.0192 0.0000 O 0 0 0 0 0 0 0 0 0 2.6269 1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 2.5790 -1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7479 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 3.4820 0.5096 0.0000 O 0 0 0 0 0 0 0 0 0 2.6269 2.0283 0.0000 O 0 0 0 0 0 0 0 0 0 3.4307 -2.4867 0.0000 C 0 0 0 0 0 0 0 0 0 2.5790 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6029 1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 4.3097 -1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 3.4000 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6029 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4546 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 4.3097 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4546 2.5105 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3097 1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3097 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 6 8 1 0 0 0 0 19 22 2 0 0 0 0 24 25 1 0 0 0 0 > C21H18O4 > 334.37 > 28917-43-3 > 3,5-DIBENZYLOXYBENZOIC ACID $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 0.8789 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0.8789 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0.0359 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 1.8354 0.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0.0359 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 1.8354 -1.1665 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8376 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 2.3937 -0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 2.1699 1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8376 -0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6806 0.6689 0.0000 O 0 0 0 0 0 0 0 0 0 3.3833 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5375 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3833 0.6689 0.0000 F 0 0 0 0 0 0 0 0 0 -2.8581 -0.8237 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1063 -0.8155 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 > C9H4F3NO3 > 231.131 > 169037-23-4 > 5-(TRIFLUOROMETHOXY)ISATIN $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.0349 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0.0349 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0.9881 -0.8088 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8268 -0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0.9881 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8268 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 1.5706 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6909 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6909 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2.5743 0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5743 0.9989 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 > C8H6ClNO > 167.594 > 17630-75-0 > 5-CHLOROOXINDOLE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.4312 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4312 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0.4386 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2986 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0.4386 -1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2986 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 1.3059 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0.4386 1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1658 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 1.3059 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1658 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 2.1731 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0331 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 3.0331 0.9855 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 3 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 > C11H7NO2 > 185.182 > 50743-18-5 > 3-CYANO-6-METHYLCHROMONE $$$$ -- StrEd -- 14 16 0 0 0 0 0 0 0 0 0 0.0000 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0.7247 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8644 0.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0.8355 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8644 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0.3346 1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 1.7119 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6404 1.9141 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7263 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 1.7263 -0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0.8499 -1.9695 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.7263 -0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8644 -1.9984 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 10 13 1 0 0 0 0 > C12H8Br2 > 312.004 > 5,6-DIBROMO-1,2-DIHYDROACENAPHTHYLENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.6959 0.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0.8172 0.8775 0.0000 O 0 0 0 0 0 0 0 0 0 2.1484 1.1446 0.0000 F 0 0 0 0 0 0 0 0 0 2.6804 0.5982 0.0000 F 0 0 0 0 0 0 0 0 0 1.6959 -0.6247 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0590 0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0590 -0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9376 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9376 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0.8052 -1.1038 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.8163 0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8163 -0.6247 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6804 -1.1038 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 12 13 1 0 0 0 0 11 12 1 0 0 0 0 > C7H5BrF3NO > 256.022 > 191602-54-7 > 3-BROMO-4-(TRIFLUOROMETHOXY)ANILINE $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 -1.7263 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8658 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5905 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7263 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0.0263 -0.2570 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8658 1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4545 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5905 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0.8904 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4545 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 1.7543 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0.8904 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3430 -1.7404 0.0000 O 0 0 0 0 0 0 0 0 0 2.6149 0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 1.7543 1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 2.6149 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 3.4789 1.7404 0.0000 O 0 0 0 0 0 0 0 0 0 4.3430 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 10 2 0 0 0 0 15 16 2 0 0 0 0 > C14H12O4 > 244.247 > 50687-62-2 > 4-HYDROXYBENZOIC ACID 4-METHOXYPHENYL ESTER $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4257 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0.4257 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4332 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2971 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 1.2971 0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0.4257 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1661 0.0101 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2971 1.5036 0.0000 O 0 0 0 0 0 0 0 0 0 1.2971 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 2.1661 0.4911 0.0000 N 0 3 0 0 0 0 0 0 0 -3.0375 0.5038 0.0000 C 0 0 0 0 0 0 0 0 0 2.1610 -1.5036 0.0000 F 0 0 0 0 0 0 0 0 0 2.1661 1.4911 0.0000 O 0 0 0 0 0 0 0 0 0 3.0375 -0.0101 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 6 9 1 0 0 0 0 > C8H6FNO4 > 199.138 > 329-59-9 > METHYL 4-FLUORO-3-NITROBENZOATE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 -0.0012 -0.4064 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4839 -1.2412 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8754 -0.7192 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0234 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 1.2940 -0.5517 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7742 -0.8348 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1240 -0.2881 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0503 0.8446 0.0000 C 0 0 2 0 0 0 0 0 0 2.0550 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5845 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7742 0.4284 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1240 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 1.5625 0.5861 0.0000 N 0 0 0 0 0 0 0 0 0 3.0031 0.0591 0.0000 O 0 0 0 0 0 0 0 0 0 2.4688 1.1352 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7742 -1.7484 0.0000 H 0 0 0 0 0 0 0 0 0 -3.0031 -0.0518 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9789 1.7484 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 6 16 1 1 0 0 0 7 17 1 6 0 0 0 8 18 1 1 0 0 0 > C11H19N3O > 209.291 > 26496-36-6 > N-(1-ADAMANTYL)HYDRAZINECARBOXAMIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4431 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4287 0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0.4431 -1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 1.3148 0.5094 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2884 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4287 1.4991 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4287 -1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 1.3148 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 2.1746 0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 1.3148 1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2884 -0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1746 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 11 12 1 0 0 0 0 7 11 1 0 0 0 0 > C8H8O4 > 168.149 > 480-67-1 > 2,6-DIHYDROXY-4-METHYLBENZOIC ACID $$$$ -- StrEd -- 24 27 0 0 0 0 0 0 0 0 0 0.4301 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 1.2994 -0.5696 0.0000 N 0 0 0 0 0 0 0 0 0 0.4301 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4269 -0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 1.2994 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 2.1658 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 1.2994 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4269 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2932 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0.8013 -2.4323 0.0000 C 0 0 0 0 0 0 0 0 0 1.8009 -2.4323 0.0000 C 0 0 0 0 0 0 0 0 0 2.1658 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 1.2994 2.4323 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2932 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1626 -0.5696 0.0000 N 0 0 0 0 0 0 0 0 0 3.0353 1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1626 1.4264 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1626 -1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0257 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 3.8984 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 3.0353 2.4323 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0257 -2.0706 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8984 -0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8984 -1.5692 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 15 9 1 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 23 24 1 0 0 0 0 > C17H18FN3O3 > 331.35 > 85721-33-1 > CIPROFLOXACIN $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.0132 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0132 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0.8777 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7396 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 -1.5109 0.0000 N 0 3 0 0 0 0 0 0 0 -0.8776 1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0.8777 1.4844 0.0000 C 0 0 0 0 0 0 0 0 0 1.7396 -0.9981 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7396 0.9981 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0132 -1.9973 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7396 -1.9973 0.0000 O 0 5 0 0 0 0 0 0 0 1.7396 1.9973 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 3 0 0 0 0 7 10 2 0 0 0 0 > C8H3N3O2 > 173.131 > 51762-67-5 > 3-NITROPHTHALONITRILE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.8645 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 1.7347 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0.8645 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0.0139 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 2.6048 0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 1.7264 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8645 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 2.6048 -0.4977 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7264 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 3.4665 -1.0035 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6020 0.5087 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7264 2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 3.4665 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4665 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 6 8 1 0 0 0 0 > C11H12O3 > 192.214 > 144261-46-1 > 4-METHOXYCINNAMIC ACID METHYL ESTER $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4367 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4270 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0.4367 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 1.3029 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2933 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4270 1.2331 0.0000 N 0 3 0 0 0 0 0 0 0 -0.4270 -1.7673 0.0000 C 0 0 0 0 0 0 0 0 0 2.1571 -0.2611 0.0000 O 0 0 0 0 0 0 0 0 0 1.3029 1.2427 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2933 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2933 1.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0.4367 1.7673 0.0000 O 0 5 0 0 0 0 0 0 0 -2.1571 -1.7673 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 2 0 0 0 0 > C7H6N2O4 > 182.136 > 610-36-6 > 4-AMINO-2-NITROBENZOIC ACID $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.8417 -0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 1.0075 0.0000 I 0 3 0 0 0 0 0 0 0 1.7001 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0167 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0501 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 1.7001 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0167 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0501 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9085 1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9085 2.9891 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7670 1.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0.8417 -3.0226 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7670 2.4930 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6588 3.0226 0.0000 F 0 0 0 0 0 0 0 0 0 2.6588 1.3362 0.0000 Cl 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 14 15 1 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 > C12H8ClF2I > 352.55 > 1828-09-7 > 4,4'-DIFLUORODIPHENYLIODONIUM CHLORIDE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.4301 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4301 -0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0.4376 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2978 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0.4376 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2978 -1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 1.3054 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0.4376 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1655 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 1.3054 -0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1655 -0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 2.1731 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0333 0.4960 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0333 0.9833 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 3 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 > C10H4BrNO2 > 250.051 > 52817-13-7 > 6-BROMO-3-CYANOCHROMONE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -0.0530 -0.1144 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0255 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0.4645 -0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0.3562 0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0255 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8921 0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1300 -1.7248 0.0000 N 0 0 0 0 0 0 0 0 0 1.4973 -0.8582 0.0000 C 0 0 0 0 0 0 0 0 0 1.3601 0.8606 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2360 1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8921 -1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7587 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 1.9233 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 2.0750 -1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 1.7861 1.7873 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7587 -1.3758 0.0000 C 0 0 0 0 0 0 0 0 0 2.7587 1.9077 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 5 7 1 0 0 0 0 9 13 1 0 0 0 0 12 16 1 0 0 0 0 > C15H13NO > 223.274 > 14501-66-7 > 1,4-DIMETHYL-3-FORMYLCARBAZOLE $$$$ -- StrEd -- 14 16 0 0 0 0 0 0 0 0 0 0.8782 -0.4528 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0321 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0.8851 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0.2179 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 1.8205 -0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8896 -0.3588 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0252 0.9160 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6947 -0.9183 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8965 0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6737 -1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8205 0.0057 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.7016 0.1158 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0023 1.9156 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7497 -1.9156 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 6 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 1 0 0 0 > C11H17Br > 229.16 > 1-BROMO-3-METHYLADAMANTANE $$$$ -- StrEd -- 20 23 0 0 0 0 0 0 0 0 0 -0.5705 -0.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0.4217 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4278 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2211 -1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5788 0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0.9702 -1.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0.8682 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3897 -0.3997 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0948 -0.9316 0.0000 C 0 0 2 0 0 0 0 0 0 -1.4278 0.9234 0.0000 C 0 0 1 0 0 0 0 0 0 1.9708 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 1.8687 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1118 -1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3897 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0948 0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 2.4145 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 3.4095 -0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4095 -0.4796 0.0000 H 0 0 0 0 0 0 0 0 0 -2.5578 -1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 -1.4278 1.8329 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 8 18 1 6 0 0 0 9 19 1 1 0 0 0 10 20 1 1 0 0 0 > C17H22 > 226.362 > 1459-55-8 > P-(1-ADAMANTYL)TOLUENE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 -2.1186 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9922 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2481 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1186 -1.7813 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9922 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8534 -0.7678 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2481 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2574 -2.2756 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1186 1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8534 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3777 1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0.4959 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 1.3571 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 2.1529 0.7056 0.0000 O 0 0 0 0 0 0 0 0 0 1.3571 2.2756 0.0000 O 0 0 0 0 0 0 0 0 0 3.0451 1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 3.8534 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 7 9 1 0 0 0 0 > C13H18O4 > 238.284 > 5462-13-5 > ETHYL 3-(3,4-DIMETHOXYPHENYL)PROPIONATE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4357 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0.4357 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 1.2997 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4308 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 1.2997 -1.2503 0.0000 F 0 0 0 0 0 0 0 0 0 -1.2973 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 2.1614 1.2503 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2973 -0.7473 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1614 -1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H4FNO > 137.113 > 82380-18-5 > 2-FLUORO-4-HYDROXYBENZONITRILE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.8655 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8655 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7321 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0.8655 0.0060 0.0000 N 0 0 0 0 0 0 0 0 0 0.0012 1.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0.0012 -1.5010 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7321 1.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0.8655 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 1.7321 -1.5010 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 7 9 1 0 0 0 0 > C5H4N2O3 > 140.098 > 1195-08-0 > 5-FORMYLURACIL $$$$ -- StrEd -- 34 35 0 0 0 0 0 0 0 0 0 -0.4218 0.2586 0.0000 C 0 0 1 0 0 0 0 0 0 0.4399 -0.2345 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2895 -0.2466 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4100 1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 1.3016 0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0.4399 -1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1512 0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0.4635 1.7204 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2657 1.7561 0.0000 O 0 0 0 0 0 0 0 0 0 2.1751 -0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4218 -1.7085 0.0000 O 0 0 0 0 0 0 0 0 0 1.3016 -1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0247 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1392 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 3.0486 0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 2.1751 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9103 0.2348 0.0000 C 0 0 0 0 0 0 0 0 0 3.9221 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7956 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 4.7898 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7720 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6694 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 4.7662 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 5.6633 -0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6455 -1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5190 -0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 5.6397 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 6.5132 0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 -6.5190 -1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6455 -2.8138 0.0000 O 0 0 0 0 0 0 0 0 0 6.5132 1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 5.6397 2.8138 0.0000 O 0 0 0 0 0 0 0 0 0 -7.3867 -1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 7.3867 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 26 29 2 0 0 0 0 28 31 2 0 0 0 0 > C22H18O12 > 474.38 > 6537-80-0 > CHICORIC ACID $$$$ -- StrEd -- 19 20 0 0 1 0 0 0 0 0 0 0.4680 -0.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0.4680 -1.2626 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4130 0.2404 0.0000 C 0 0 2 0 0 0 0 0 0 1.4325 0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 1.4325 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4130 -1.7436 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4130 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2913 -0.2404 0.0000 C 0 0 0 0 0 0 0 0 0 1.9998 -0.7241 0.0000 C 0 0 0 0 0 0 0 0 0 1.7724 0.9645 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2913 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4130 -2.7238 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2626 1.7306 0.0000 C 0 0 0 0 0 0 0 0 0 2.9931 -0.6797 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1279 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2495 2.7238 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1279 0.2404 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9931 1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0.4810 -2.3266 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 2 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 5 9 1 0 0 0 0 8 11 1 0 0 0 0 2 19 1 6 0 0 0 > C15H22O3 > 250.338 > 1619-16-5 > HYDROXYVALERENIC ACID $$$$ -- StrEd -- 76 77 0 0 1 0 0 0 0 0 0 8.2104 -0.0140 0.0000 C 0 0 2 0 0 0 0 0 0 9.0600 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 8.2481 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 7.3519 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 9.9469 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 9.6733 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 8.3802 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 9.1541 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 7.4081 1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 6.4835 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 10.0034 0.9294 0.0000 C 0 0 2 0 0 0 0 0 0 5.5774 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 10.8910 1.4297 0.0000 O 0 0 0 0 0 0 0 0 0 4.7282 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 5.5774 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 10.9098 2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 3.8601 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 10.0602 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 11.7871 2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 3.0013 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 10.0887 3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 2.1233 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 9.2110 4.4404 0.0000 C 0 0 0 0 0 0 0 0 0 1.2836 0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 2.1233 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 9.2110 5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0.3775 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 8.3426 5.9782 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3775 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 7.5214 5.5728 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2833 -0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 6.6626 6.1012 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1233 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 5.7661 5.6858 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0009 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1233 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 4.9357 6.1861 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8597 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 4.0488 5.7615 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7278 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 3.2088 6.3275 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5774 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 2.2935 5.8748 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4831 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5774 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 1.4723 6.4128 0.0000 C 0 0 0 0 0 0 0 0 0 -7.3516 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0.5662 5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 -8.2196 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2830 6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0596 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 -8.2481 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 -9.9469 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3802 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -9.6729 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 -9.1541 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 -7.4084 -1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0034 -0.9297 0.0000 C 0 0 1 0 0 0 0 0 0 -10.8906 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 -10.9095 -2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0599 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 -11.7871 -2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0887 -3.9212 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2202 -4.4404 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2106 -5.4406 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3518 -5.9786 0.0000 C 0 0 0 0 0 0 0 0 0 -7.5214 -5.5728 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6626 -6.1015 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7661 -5.6858 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9357 -6.1953 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0488 -5.7615 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2088 -6.3279 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2931 -5.8748 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4815 -6.4124 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5662 -5.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0.2738 -6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 6 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 2 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 58 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 8 11 1 0 0 0 0 56 58 1 0 0 0 0 > C72H116O4 > 1045.71 > 547-17-1 > HELENIEN $$$$ -- StrEd -- 76 77 0 0 1 0 0 0 0 0 0 8.2105 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 9.0601 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 8.2481 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 7.3520 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 9.9470 -0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 9.6734 -1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 8.3803 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 9.1542 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 7.4081 1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 6.4836 0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 10.0035 0.9294 0.0000 C 0 0 1 0 0 0 0 0 0 5.5775 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 10.8911 1.4297 0.0000 O 0 0 0 0 0 0 0 0 0 4.7282 0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 5.5775 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 10.9099 2.4015 0.0000 C 0 0 0 0 0 0 0 0 0 3.8601 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 10.0603 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 11.7872 2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 3.0013 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 10.0887 3.9213 0.0000 C 0 0 0 0 0 0 0 0 0 2.1233 -0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 9.2111 4.4404 0.0000 C 0 0 0 0 0 0 0 0 0 1.2836 0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 2.1233 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 9.2111 5.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0.3775 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 8.3426 5.9783 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3775 0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 7.5215 5.5728 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2833 -0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 6.6626 6.1012 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1233 0.3257 0.0000 C 0 0 0 0 0 0 0 0 0 5.7661 5.6858 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0009 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1233 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 4.9357 6.1861 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8598 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 4.0488 5.7615 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7278 -0.1274 0.0000 C 0 0 0 0 0 0 0 0 0 3.1992 6.3275 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5775 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 2.2935 5.8749 0.0000 C 0 0 0 0 0 0 0 0 0 -6.4832 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5775 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 1.4723 6.4128 0.0000 C 0 0 0 0 0 0 0 0 0 -7.3516 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0.5662 5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 -8.2197 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2830 6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0597 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 -8.2481 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 -9.9470 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3803 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -9.6730 1.3259 0.0000 C 0 0 0 0 0 0 0 0 0 -9.1542 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 -7.4085 -1.5619 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0035 -0.9297 0.0000 C 0 0 1 0 0 0 0 0 0 -10.8907 -1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 -10.9095 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0599 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 -11.7872 -2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0887 -3.9213 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2203 -4.4404 0.0000 C 0 0 0 0 0 0 0 0 0 -9.2107 -5.4407 0.0000 C 0 0 0 0 0 0 0 0 0 -8.3519 -5.9786 0.0000 C 0 0 0 0 0 0 0 0 0 -7.5215 -5.5728 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6626 -6.1016 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7661 -5.6858 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9357 -6.1954 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0488 -5.7615 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2088 -6.3279 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2931 -5.8749 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4815 -6.4125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5662 -5.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0.2738 -6.5258 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 1 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 2 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 55 1 0 0 0 0 52 56 1 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 58 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 8 11 1 0 0 0 0 56 58 1 0 0 0 0 > C72H116O4 > 1045.71 > 144-67-2 > PHYSALIEN $$$$ -- StrEd -- 10 9 0 0 0 0 0 0 0 0 0 0.0097 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0.8778 -0.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0.0097 -1.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0.8778 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8616 -2.2483 0.0000 S 0 0 0 0 0 0 0 0 0 1.7295 1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7295 -1.7491 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8616 -3.2502 0.0000 O 0 0 0 0 0 0 0 0 0 1.7295 2.2483 0.0000 C 0 0 0 0 0 0 0 0 0 1.7295 3.2502 0.0000 S 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 9 10 2 0 0 0 0 > C6H11NOS2 > 177.291 > 4478-93-7 > DL-SULFORAPHANE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -0.0059 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0059 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0.8591 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8707 0.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0.8678 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 1.9848 0.0000 O 0 0 0 0 0 0 0 0 0 1.7239 0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 1.7239 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 2.9875 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7268 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 2.5888 1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7268 -2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5976 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 3.4624 1.4805 0.0000 O 0 0 0 0 0 0 0 0 0 2.5799 2.9963 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5976 -2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4624 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4624 -2.5007 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 7 9 2 0 0 0 0 18 19 2 0 0 0 0 > C15H14O4 > 258.274 > 1486-53-9 > 4-BENZYLOXY-3-METHOXY-BENZOIC ACID $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.8667 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8643 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0000 -0.5032 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7333 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0.0023 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7309 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5975 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7333 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0.8667 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5975 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 1.7309 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 2.5975 -0.0049 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 > C10H7NO2 > 173.171 > 14510-06-6 > 8-HYDROXYQUINOLINE-2-CARBOXALDEHYDE $$$$ -- StrEd -- 7 7 0 0 0 0 0 0 0 0 0 0.0168 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8640 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 0.0084 0.0000 N 0 0 0 0 0 0 0 0 0 0.0168 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8640 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0.0168 -1.5005 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 > C4H4N2O > 96.089 > 51953-17-4 > 4-HYDROXYPYRIMIDINE $$$$ -- StrEd -- 29 28 0 0 1 0 0 0 0 0 0 1.8747 0.0611 0.0000 C 0 0 1 0 0 0 0 0 0 0.9948 0.5496 0.0000 C 0 0 2 0 0 0 0 0 0 2.7403 0.5388 0.0000 O 0 0 0 0 0 0 0 0 0 1.8603 -0.9301 0.0000 C 0 0 1 0 0 0 0 0 0 0.1329 0.0611 0.0000 N 0 0 0 0 0 0 0 0 0 1.0056 1.5552 0.0000 C 0 0 1 0 0 0 0 0 0 3.6060 0.0431 0.0000 C 0 0 1 0 0 0 0 0 0 2.7296 -1.4365 0.0000 C 0 0 1 0 0 0 0 0 0 0.9876 -1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7039 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 1.8819 2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0.1436 2.0581 0.0000 O 0 0 0 0 0 0 0 0 0 3.5951 -0.9445 0.0000 C 0 0 1 0 0 0 0 0 0 4.4895 0.5317 0.0000 S 0 0 0 0 0 0 0 0 0 2.7080 -2.4386 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5803 0.0755 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6968 1.5696 0.0000 O 0 0 0 0 0 0 0 0 0 4.4679 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 4.4787 1.5337 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6701 -0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4531 0.5029 0.0000 N 0 0 0 0 0 0 0 0 0 -2.6579 -1.1025 0.0000 C 0 0 2 0 0 0 0 0 0 -3.1499 -0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6794 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0710 -2.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0694 -2.0938 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4895 -3.0133 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4778 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0684 3.0133 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 6 0 0 0 7 13 1 0 0 0 0 7 14 1 6 0 0 0 8 15 1 1 0 0 0 16 10 1 6 0 0 0 10 17 2 0 0 0 0 13 18 1 6 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 8 13 1 0 0 0 0 22 23 1 0 0 0 0 > C18H37ClN2O7S > 461.02 > 7179-49-9 > LINCOMYCIN HYDROCHLORIDE $$$$ -- StrEd -- 23 22 0 0 0 0 0 0 0 0 0 0.8852 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0.8600 -0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 1.7431 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0.0064 -1.6825 0.0000 O 0 0 0 0 0 0 0 0 0 1.7181 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 2.6219 -1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 1.7306 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 3.4882 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0.8600 1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 4.3671 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0.0064 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 5.2375 -1.7410 0.0000 O 0 0 0 0 0 0 0 0 0 4.3462 -0.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0.0064 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8643 -0.2973 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7556 0.1966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7556 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6344 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5009 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3587 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2250 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2375 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3838 -0.2721 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 > C20H30O3 > 318.46 > 112572-25-5 > (+/-)5-HEPE $$$$ -- StrEd -- 42 46 0 0 1 0 0 0 0 0 0 -0.8269 -2.7472 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8269 -1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0.0553 -3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6667 -3.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0.0255 -1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6836 -1.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0.8951 -2.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0.0681 -4.2604 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5360 -2.7726 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6538 -4.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0.8951 -1.7199 0.0000 C 0 0 1 0 0 0 0 0 0 -2.5702 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 1.7475 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4354 -1.3022 0.0000 O 0 0 0 0 0 0 0 0 0 1.7645 -0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 2.6212 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4525 -0.3175 0.0000 C 0 0 2 0 0 0 0 0 0 2.6341 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 3.5164 -1.1913 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5830 0.1938 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3348 0.1384 0.0000 C 0 0 1 0 0 0 0 0 0 3.5036 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5958 1.1913 0.0000 C 0 0 1 0 0 0 0 0 0 -4.3605 1.1359 0.0000 C 0 0 2 0 0 0 0 0 0 -5.1917 -0.3475 0.0000 O 0 0 0 0 0 0 0 0 0 4.3901 0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4908 1.6558 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7519 1.7113 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2469 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 5.2469 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5079 2.6661 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8824 1.2212 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0343 1.7412 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0469 2.7471 0.0000 C 0 0 1 0 0 0 0 0 0 0.8395 1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0.8098 3.2969 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8951 3.2285 0.0000 O 0 0 0 0 0 0 0 0 0 1.7092 1.7964 0.0000 C 0 0 2 0 0 0 0 0 0 1.6793 2.7897 0.0000 C 0 0 2 0 0 0 0 0 0 0.7843 4.2901 0.0000 O 0 0 0 0 0 0 0 0 0 2.5956 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 2.5488 3.3266 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 6 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 17 14 1 1 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 1 0 0 0 24 29 1 1 0 0 0 26 30 1 0 0 0 0 27 31 1 6 0 0 0 28 32 1 0 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 6 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 6 0 0 0 38 41 1 6 0 0 0 39 42 1 1 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 19 22 1 0 0 0 0 24 27 1 0 0 0 0 38 39 1 0 0 0 0 > C28H34O14 > 594.57 > 14259-47-3 > DIDYMIN $$$$ -- StrEd -- 59 63 0 0 1 0 0 0 0 0 0 -0.9809 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1040 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8459 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1856 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1040 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0.7805 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5539 -1.6284 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8459 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3020 -2.6353 0.0000 C 0 0 2 0 0 0 0 0 0 -0.5406 -3.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0.7805 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9809 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 1.6417 -0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0.7805 -2.4425 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6833 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5131 -2.6472 0.0000 O 0 0 0 0 0 0 0 0 0 1.6417 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0.7805 1.5132 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9809 1.5132 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5131 -1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 2.4006 0.4477 0.0000 N 0 0 0 0 0 0 0 0 0 -4.1701 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 2.4006 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1701 -0.2326 0.0000 C 0 0 1 0 0 0 0 0 0 3.2775 1.9378 0.0000 C 0 0 0 0 0 0 0 0 0 1.6184 2.0992 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4898 0.2316 0.0000 C 0 0 2 0 0 0 0 0 0 -5.0232 0.3297 0.0000 O 0 0 0 0 0 0 0 0 0 3.2775 2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 4.1034 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4898 1.2499 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7071 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 -5.8058 -0.1383 0.0000 C 0 0 0 0 0 0 0 0 0 2.4006 3.4441 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9521 1.9221 0.0000 C 0 0 1 0 0 0 0 0 0 -4.3272 1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 1.5474 2.9404 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9521 2.9680 0.0000 C 0 0 1 0 0 0 0 0 0 0.6705 3.4441 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0752 3.4441 0.0000 C 0 0 1 0 0 0 0 0 0 -2.7190 3.4360 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2140 2.9404 0.0000 C 0 0 1 0 0 0 0 0 0 0.6705 4.4429 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0752 4.4429 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2140 1.9378 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1465 2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1451 3.1842 0.0000 O 0 0 0 0 0 0 0 0 0 -5.9620 1.7745 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9583 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3101 -3.5722 0.0000 C 0 0 0 0 0 0 0 0 0 2.5072 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 2.5096 -2.4501 0.0000 N 0 0 0 0 0 0 0 0 0 3.3751 -2.9466 0.0000 N 0 0 0 0 0 0 0 0 0 3.3727 -3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 4.2329 -4.4395 0.0000 C 0 0 0 0 0 0 0 0 0 5.0984 -3.9430 0.0000 N 0 0 0 0 0 0 0 0 0 5.0979 -2.9442 0.0000 C 0 0 0 0 0 0 0 0 0 4.2325 -2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 5.9620 -4.4429 0.0000 C 0 0 0 0 0 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 6 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 6 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 1 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 6 0 0 0 39 42 1 0 0 0 0 39 43 1 1 0 0 0 40 44 1 6 0 0 0 42 45 1 6 0 0 0 7 9 1 0 0 0 0 8 12 2 0 0 0 0 13 17 2 0 0 0 0 40 42 1 0 0 0 0 36 46 1 0 0 0 0 1 2 1 0 0 0 0 46 47 2 0 0 0 0 1 3 2 0 0 0 0 46 48 1 0 0 0 0 1 4 1 0 0 0 0 35 49 1 1 0 0 0 2 5 1 0 0 0 0 9 50 1 6 0 0 0 13 51 1 0 0 0 0 2 6 2 0 0 0 0 51 52 2 0 0 0 0 3 7 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 6 13 1 0 0 0 0 56 59 1 0 0 0 0 > C43H58N4O12 > 822.95 > 13292-46-1 > RIFAMPICIN $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -1.5422 1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5422 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7322 1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3523 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7322 -0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0.0683 1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1559 1.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0.0683 0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9659 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1559 0.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0.8750 -0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 1.6852 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 2.4920 -0.2445 0.0000 N 0 3 0 0 0 0 0 0 0 3.9659 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 2.4793 -1.6264 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 6 8 1 0 0 0 0 > C10H10N2O3 > 206.201 > 1-(4-ACETAMIDOPHENYL)-2-NITROETHENE $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 -0.4173 0.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0.4151 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2475 -0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6559 1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0.4151 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 1.2475 0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2475 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1374 0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4173 -0.7063 0.0000 N 0 0 0 0 0 0 0 0 0 0.3669 0.9907 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 5 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 6 0 0 0 > C7H13NO > 127.186 > 1619-34-7 > 3-QUINUCLIDINOL $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4345 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4297 0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0.4297 -0.7498 0.0000 C 0 0 0 0 0 0 0 0 0 1.2987 0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2986 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4344 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 2.1629 1.2553 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2986 -0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1580 0.7618 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1629 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 3 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H6FN > 135.141 > 170572-49-3 > 3-FLUORO-4-METHYLBENZONITRILE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > JIAOGULIANOSIDI $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > LEUCOCRISTINE VCR $$$$ -- StrEd -- 46 49 0 0 1 0 0 0 0 0 0 0.3144 0.2515 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4820 0.7844 0.0000 C 0 0 1 0 0 0 0 0 0 0.2965 -0.7245 0.0000 O 0 0 0 0 0 0 0 0 0 1.2006 0.6945 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4820 1.7783 0.0000 C 0 0 2 0 0 0 0 0 0 -1.4102 0.3591 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6496 -1.1078 0.0000 C 0 0 1 0 0 0 0 0 0 1.2006 1.7003 0.0000 C 0 0 1 0 0 0 0 0 0 2.0686 0.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0.4221 2.2451 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3022 2.3410 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2303 0.8622 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6496 -2.0956 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4997 -0.6047 0.0000 O 0 0 0 0 0 0 0 0 0 2.1584 2.1435 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3022 3.2989 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0866 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2303 1.8978 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6077 -2.5688 0.0000 C 0 0 1 0 0 0 0 0 0 0.1468 -2.5867 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3859 -1.0479 0.0000 C 0 0 2 0 0 0 0 0 0 2.1584 3.0893 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9726 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3980 -2.0357 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6674 -3.5446 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2422 -0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 3.1644 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8409 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3320 -2.4490 0.0000 O 0 0 0 0 0 0 0 0 0 4.0207 3.0537 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8409 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7568 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 4.8708 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 4.0207 2.0657 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7391 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6071 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 5.7749 3.0537 0.0000 C 0 0 0 0 0 0 0 0 0 4.8708 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 -6.6071 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 -5.7391 -2.0956 0.0000 O 0 0 0 0 0 0 0 0 0 5.7749 2.0475 0.0000 C 0 0 0 0 0 0 0 0 0 6.6432 3.5266 0.0000 O 0 0 0 0 0 0 0 0 0 -7.4813 -1.0300 0.0000 O 0 0 0 0 0 0 0 0 0 -6.7028 -2.5386 0.0000 C 0 0 0 0 0 0 0 0 0 6.6432 1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 7.4813 3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 6 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 6 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 6 0 0 0 21 26 1 6 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 1 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 37 41 2 0 0 0 0 37 42 1 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 8 10 1 0 0 0 0 21 24 1 0 0 0 0 36 39 1 0 0 0 0 38 41 1 0 0 0 0 > C31H40O15 > 652.65 > CISTANOSIDE D $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 0.3908 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4860 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 1.2975 0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0.3908 -1.3696 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4860 1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3627 -0.3567 0.0000 N 0 0 0 0 0 0 0 0 0 1.2975 1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 1.2702 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0.3908 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2259 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 2.1742 1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 2.1197 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 1.2702 -2.6874 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0509 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2259 1.2062 0.0000 O 0 0 0 0 0 0 0 0 0 3.0509 1.1517 0.0000 O 0 0 0 0 0 0 0 0 0 2.1742 2.6874 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 7 9 1 0 0 0 0 > C11H12N2O4 > 236.227 > 205873-56-9 > 3,4-BIS(ACETAMIDO)BENZOIC ACID $$$$ -- StrEd -- 37 40 0 0 1 0 0 0 0 0 0 -1.8632 -0.2239 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9893 -0.7152 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7502 -0.7152 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8632 0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1066 -0.2239 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9893 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7502 -1.7457 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6460 -0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7502 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9893 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1066 0.7936 0.0000 C 0 0 2 0 0 0 0 0 0 0.8587 -0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8762 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6460 -2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5417 -0.7152 0.0000 C 0 0 2 0 0 0 0 0 0 0.8587 1.1326 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1066 1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 1.4718 0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8762 -3.2589 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5417 -1.7457 0.0000 C 0 0 2 0 0 0 0 0 0 -5.4027 -0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 1.1369 2.0849 0.0000 C 0 0 1 0 0 0 0 0 0 -5.4156 -2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 2.1109 2.3198 0.0000 C 0 0 2 0 0 0 0 0 0 0.4413 2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 2.8067 1.6024 0.0000 C 0 0 1 0 0 0 0 0 0 2.3936 3.2589 0.0000 O 0 0 0 0 0 0 0 0 0 3.7240 1.8589 0.0000 C 0 0 2 0 0 0 0 0 0 2.5807 0.6283 0.0000 O 0 0 0 0 0 0 0 0 0 4.4763 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 3.9024 2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 5.4156 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 4.2721 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8632 -1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9893 0.1326 0.0000 H 0 0 0 0 0 0 0 0 0 -0.1066 -1.1633 0.0000 H 0 0 0 0 0 0 0 0 0 -2.7502 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 20 23 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 1 0 0 0 30 28 1 0 0 0 0 28 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 1 0 0 0 1 34 1 6 0 0 0 2 35 1 1 0 0 0 5 36 1 6 0 0 0 7 37 1 6 0 0 0 > C28H48O5 > 464.69 > EPICASTASTERONE $$$$ -- StrEd -- 37 40 0 0 1 0 0 0 0 0 0 -1.8632 -0.2239 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9893 -0.7152 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7502 -0.7152 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8632 0.7936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1066 -0.2239 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9893 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7502 -1.7457 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6460 -0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7502 0.2935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9893 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1066 0.7936 0.0000 C 0 0 2 0 0 0 0 0 0 0.8587 -0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8762 -2.2633 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6460 -2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5417 -0.7152 0.0000 C 0 0 2 0 0 0 0 0 0 0.8587 1.1326 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1066 1.8240 0.0000 C 0 0 0 0 0 0 0 0 0 1.4718 0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8762 -3.2589 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5417 -1.7457 0.0000 C 0 0 2 0 0 0 0 0 0 -5.4027 -0.2239 0.0000 O 0 0 0 0 0 0 0 0 0 1.1369 2.0849 0.0000 C 0 0 1 0 0 0 0 0 0 -5.4156 -2.2285 0.0000 O 0 0 0 0 0 0 0 0 0 2.1109 2.3198 0.0000 C 0 0 1 0 0 0 0 0 0 0.4413 2.7764 0.0000 C 0 0 0 0 0 0 0 0 0 2.8067 1.6024 0.0000 C 0 0 2 0 0 0 0 0 0 2.3936 3.2589 0.0000 O 0 0 0 0 0 0 0 0 0 3.7240 1.8589 0.0000 C 0 0 2 0 0 0 0 0 0 2.5807 0.6283 0.0000 O 0 0 0 0 0 0 0 0 0 4.4763 1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 3.9024 2.8329 0.0000 C 0 0 0 0 0 0 0 0 0 5.4156 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 4.2721 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8632 -1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9893 0.1326 0.0000 H 0 0 0 0 0 0 0 0 0 -0.1066 -1.1633 0.0000 H 0 0 0 0 0 0 0 0 0 -2.7502 -2.7894 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 20 23 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 6 0 0 0 26 28 1 0 0 0 0 26 29 1 6 0 0 0 30 28 1 0 0 0 0 28 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 1 0 0 0 1 34 1 6 0 0 0 2 35 1 1 0 0 0 5 36 1 6 0 0 0 7 37 1 6 0 0 0 > C28H48O5 > 464.69 > 22S,23S-EPICASTASTERONE $$$$ -- StrEd -- 28 31 0 0 1 0 0 0 0 0 0 0.5401 -0.9709 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2123 -0.5245 0.0000 C 0 0 2 0 0 0 0 0 0 0.7836 2.2198 0.0000 C 0 0 2 0 0 0 0 0 0 0.5401 -1.8608 0.0000 C 0 0 1 0 0 0 0 0 0 1.3831 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9772 -0.9616 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3372 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 1.1490 0.9242 0.0000 C 0 0 2 0 0 0 0 0 0 0.7524 3.1939 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2123 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 1.3050 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 1.6423 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 2.1075 -1.3175 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9772 -1.8608 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7483 -0.5152 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9866 -0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0.2623 1.0022 0.0000 C 0 0 1 0 0 0 0 0 0 2.5227 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7483 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5227 -0.9616 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7483 0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1061 1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5227 -1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9607 -3.0971 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4018 -3.1939 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2123 -1.4456 0.0000 H 0 0 0 0 0 0 0 0 0 1.7296 1.8701 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9772 -2.7692 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 1 6 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 6 0 0 0 7 17 1 0 0 0 0 12 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 6 0 0 0 17 22 1 6 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 10 14 1 0 0 0 0 20 23 1 0 0 0 0 2 26 1 1 0 0 0 8 27 1 1 0 0 0 14 28 1 1 0 0 0 > C20H30O5 > 350.46 > EXCISANIN A $$$$ -- StrEd -- 28 34 0 0 1 0 0 0 0 0 0 -0.1336 -0.4140 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1336 0.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0.4779 -0.0602 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1336 -1.1483 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7667 -0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0.9618 0.3755 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4206 1.1098 0.0000 N 0 0 0 0 0 0 0 0 0 1.1110 -0.4237 0.0000 C 0 0 2 0 0 0 0 0 0 0.4779 0.6548 0.0000 C 0 0 1 0 0 0 0 0 0 0.4779 -1.5215 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7667 -1.5118 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3998 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0.7402 1.8176 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8814 -2.1257 0.0000 C 0 0 0 0 0 0 0 0 0 1.1110 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 1.7442 -0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 1.1110 1.0255 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1986 1.0159 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3998 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5068 -2.1811 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8356 -0.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0.0517 2.2172 0.0000 O 0 0 0 0 0 0 0 0 0 1.7442 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 2.4206 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0.4875 -0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 -0.1336 -1.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0.4875 -2.2172 0.0000 H 0 0 0 0 0 0 0 0 0 1.4649 1.7045 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 6 0 0 0 11 19 1 0 0 0 0 11 20 1 1 0 0 0 12 21 2 0 0 0 0 13 22 1 1 0 0 0 16 23 1 0 0 0 0 23 24 2 0 0 0 0 8 6 1 6 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 17 23 1 0 0 0 0 3 25 1 1 0 0 0 4 26 1 1 0 0 0 10 27 1 1 0 0 0 17 28 1 1 0 0 0 > C20H25NO3 > 327.42 > HETISINONE $$$$ -- StrEd -- 38 41 0 0 1 0 0 0 0 0 0 -1.8647 -0.2240 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9902 -0.7158 0.0000 C 0 0 2 0 0 0 0 0 0 -2.7525 -0.7158 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8647 0.7943 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1067 -0.2240 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9902 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7525 -1.7472 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6490 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7525 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9902 1.3121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1067 0.7943 0.0000 C 0 0 2 0 0 0 0 0 0 0.8594 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8778 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6490 -2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5456 -0.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0.8594 1.1336 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1067 1.8255 0.0000 C 0 0 0 0 0 0 0 0 0 1.4730 0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8778 -3.2616 0.0000 O 0 0 0 0 0 0 0 0 0 -4.5456 -1.7472 0.0000 C 0 0 1 0 0 0 0 0 0 -5.4073 -0.2240 0.0000 O 0 0 0 0 0 0 0 0 0 1.1379 2.0867 0.0000 C 0 0 1 0 0 0 0 0 0 -5.4202 -2.2304 0.0000 O 0 0 0 0 0 0 0 0 0 2.1127 2.3217 0.0000 C 0 0 2 0 0 0 0 0 0 0.4417 2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 2.8091 1.6038 0.0000 C 0 0 1 0 0 0 0 0 0 2.3956 3.2616 0.0000 O 0 0 0 0 0 0 0 0 0 3.7272 1.8605 0.0000 C 0 0 2 0 0 0 0 0 0 2.5829 0.6288 0.0000 O 0 0 0 0 0 0 0 0 0 4.4801 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 3.9057 2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 5.4202 1.5123 0.0000 C 0 0 0 0 0 0 0 0 0 4.2757 0.2676 0.0000 C 0 0 0 0 0 0 0 0 0 4.8153 3.1615 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8647 -1.0988 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9902 0.1327 0.0000 H 0 0 0 0 0 0 0 0 0 -0.1067 -1.1643 0.0000 H 0 0 0 0 0 0 0 0 0 -2.7525 -2.7918 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 6 0 0 0 16 22 1 0 0 0 0 20 23 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 26 28 1 0 0 0 0 26 29 1 1 0 0 0 30 28 1 0 0 0 0 28 31 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 7 13 1 0 0 0 0 10 11 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 1 0 0 0 1 35 1 6 0 0 0 2 36 1 1 0 0 0 5 37 1 6 0 0 0 7 38 1 6 0 0 0 > C29H50O5 > 478.71 > 28-HOMOCASTASTERONE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 -0.4547 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3136 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0.4231 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4547 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1660 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3136 0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 1.2818 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0.4231 0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0.4231 -2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0311 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1660 -1.7445 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1724 1.2565 0.0000 C 0 0 0 0 0 0 0 0 0 1.2818 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 2.1406 -0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0311 0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 2.1406 -2.2515 0.0000 C 0 0 0 0 0 0 0 0 0 3.0184 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8930 1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 3.0184 -1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8930 2.2515 0.0000 C 0 0 0 0 0 0 0 0 0 3.8930 -2.2515 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 9 13 1 0 0 0 0 12 15 1 0 0 0 0 17 19 1 0 0 0 0 > C16H12O5 > 284.268 > 2'-HYDROXYFORMONONETIN $$$$ -- StrEd -- 57 64 0 0 1 0 0 0 0 0 0 -0.7591 0.2116 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7591 -0.6031 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7591 1.7812 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1107 0.7453 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4709 0.6268 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1107 -1.0577 0.0000 C 0 0 2 0 0 0 0 0 0 -1.4709 -0.9786 0.0000 C 0 0 2 0 0 0 0 0 0 0.6525 -0.9034 0.0000 C 0 0 1 0 0 0 0 0 0 -3.3252 1.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0.6525 0.5357 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3557 2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1943 0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4589 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2530 -1.9632 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8155 -1.2791 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1943 -0.6031 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4589 -1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0.9925 -0.1879 0.0000 C 0 0 2 0 0 0 0 0 0 -3.9697 2.3387 0.0000 C 0 0 0 0 0 0 0 0 0 1.1348 1.3778 0.0000 C 0 0 2 0 0 0 0 0 0 0.9648 2.9714 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0007 1.3778 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1190 -2.2993 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2616 -2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 4.2820 -0.1879 0.0000 C 0 0 0 0 0 0 0 0 0 1.6132 -0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9818 2.1805 0.0000 C 0 0 0 0 0 0 0 0 0 1.5341 1.0418 0.0000 O 0 0 0 0 0 0 0 0 0 3.4281 2.0382 0.0000 C 0 0 2 0 0 0 0 0 0 0.9648 3.7898 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2616 -3.0782 0.0000 C 0 0 0 0 0 0 0 0 0 1.6013 -1.5757 0.0000 C 0 0 0 0 0 0 0 0 0 1.8584 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 4.1396 2.6116 0.0000 O 0 0 0 0 0 0 0 0 0 2.1825 -1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 1.0320 -1.9395 0.0000 O 0 0 0 0 0 0 0 0 0 2.2221 1.0932 0.0000 C 0 0 0 0 0 0 0 0 0 1.8584 1.7535 0.0000 O 0 0 0 0 0 0 0 0 0 4.9818 2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 2.8032 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 2.1707 -2.6511 0.0000 C 0 0 0 0 0 0 0 0 0 2.5859 1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 2.1825 0.6662 0.0000 C 0 0 0 0 0 0 0 0 0 3.4793 -1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 2.8309 -3.0543 0.0000 C 0 0 0 0 0 0 0 0 0 2.9337 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 2.5582 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 3.4912 -2.6907 0.0000 C 0 0 0 0 0 0 0 0 0 2.9220 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 4.1396 -3.0386 0.0000 O 0 0 0 0 0 0 0 0 0 3.2975 0.4210 0.0000 O 0 0 0 0 0 0 0 0 0 4.1516 -3.7898 0.0000 C 0 0 0 0 0 0 0 0 0 3.6336 0.7177 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7591 -1.5243 0.0000 H 0 0 0 0 0 0 0 0 0 0.4350 1.6902 0.0000 H 0 0 0 0 0 0 0 0 0 1.0043 -1.4334 0.0000 H 0 0 0 0 0 0 0 0 0 1.5498 0.5357 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 6 0 0 0 6 14 1 6 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 1 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 1 0 0 0 19 27 1 0 0 0 0 20 28 1 6 0 0 0 21 29 1 0 0 0 0 21 30 1 1 0 0 0 24 31 1 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 1 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 2 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 2 0 0 0 0 37 42 1 0 0 0 0 37 43 2 0 0 0 0 40 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 46 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 6 8 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 20 21 1 0 0 0 0 25 29 1 0 0 0 0 45 48 2 0 0 0 0 47 49 2 0 0 0 0 2 54 1 1 0 0 0 4 55 1 1 0 0 0 8 56 1 1 0 0 0 10 57 1 1 0 0 0 > C41H53NO11 > 735.87 > 8-O-(4-METHOXYBENZOYL)-FORESTINE $$$$ -- StrEd -- 37 42 0 0 1 0 0 0 0 0 0 -0.6156 -0.4319 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6156 -1.0958 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6156 0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0839 0.0033 0.0000 C 0 0 1 0 0 0 0 0 0 -1.1925 -0.0901 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0839 -1.4729 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1925 -1.4084 0.0000 C 0 0 2 0 0 0 0 0 0 0.5286 -1.3408 0.0000 C 0 0 1 0 0 0 0 0 0 -2.7074 0.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0.5286 -0.1675 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2933 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7887 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1829 0.3159 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2095 -2.2110 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1037 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7887 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1829 -1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0.8154 -0.7637 0.0000 C 0 0 2 0 0 0 0 0 0 0.8251 -1.7758 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2360 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0.9282 0.5157 0.0000 C 0 0 2 0 0 0 0 0 0 0.7864 1.8113 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6277 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9089 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8371 -2.3818 0.0000 O 0 0 0 0 0 0 0 0 0 3.4937 -0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 1.3150 -1.3697 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0610 1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 1.6277 0.2386 0.0000 O 0 0 0 0 0 0 0 0 0 2.7912 1.0540 0.0000 C 0 0 2 0 0 0 0 0 0 2.1401 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 3.3713 1.5181 0.0000 O 0 0 0 0 0 0 0 0 0 4.0610 1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6156 -1.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0.3609 0.7703 0.0000 H 0 0 0 0 0 0 0 0 0 1.2698 -0.1675 0.0000 H 0 0 0 0 0 0 0 0 0 0.7864 2.4753 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 6 0 0 0 6 14 1 6 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 1 0 0 0 8 18 1 0 0 0 0 8 19 1 1 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 1 0 0 0 20 28 1 0 0 0 0 21 29 1 6 0 0 0 22 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 1 0 0 0 32 33 1 0 0 0 0 6 8 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 21 22 1 0 0 0 0 26 30 1 0 0 0 0 2 34 1 1 0 0 0 4 35 1 1 0 0 0 10 36 1 1 0 0 0 22 37 1 1 0 0 0 > C25H41NO7 > 467.6 > LYCOCTONINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4441 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0.4441 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4441 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 1.3059 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4441 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3059 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 2.1677 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 1.3059 1.9919 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3059 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4441 -1.9919 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1677 -0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1677 -1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H12O3 > 168.192 > 4-METHOXY-3-HYDROXYPHENYLMETHYLCARBINOL $$$$ -- StrEd -- 30 35 0 0 1 0 0 0 0 0 0 0.6187 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0.6187 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 1.4569 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2192 -1.2571 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2192 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 1.4569 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 2.3621 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 1.4569 -2.2472 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0573 -0.7868 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0573 0.2175 0.0000 C 0 0 2 0 0 0 0 0 0 -0.2192 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 2.3621 0.2175 0.0000 C 0 0 0 0 0 0 0 0 0 3.2355 -1.2925 0.0000 O 0 0 0 0 0 0 0 0 0 2.3125 -2.7847 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8954 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9094 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 3.2355 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7652 -0.7868 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7652 0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9094 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 4.3918 -2.4982 0.0000 C 0 0 0 0 0 0 0 0 0 3.8721 -3.1842 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6210 0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8007 2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6386 1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9987 3.0993 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3918 2.2613 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0241 3.1842 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0714 -1.8795 0.0000 H 0 0 0 0 0 0 0 0 0 -1.0714 1.2076 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 9 29 1 1 0 0 0 10 30 1 1 0 0 0 > C22H18O6 > 378.38 > MILLETTONE $$$$ -- StrEd -- 69 75 0 0 1 0 0 0 0 0 0 0.7255 -2.0111 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1317 -1.5351 0.0000 C 0 0 2 0 0 0 0 0 0 1.5995 -1.5351 0.0000 C 0 0 1 0 0 0 0 0 0 0.7255 -3.0309 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0057 -2.0111 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1317 -0.5435 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1317 -2.3923 0.0000 C 0 0 0 0 0 0 0 0 0 1.5995 -0.5435 0.0000 C 0 0 2 0 0 0 0 0 0 2.5463 -1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 1.5995 -2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1317 -3.5407 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0057 -3.0309 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8907 -1.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0.7255 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9719 -0.0615 0.0000 O 0 0 0 0 0 0 0 0 0 2.5463 -0.1961 0.0000 C 0 0 2 0 0 0 0 0 0 1.5995 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 3.1571 -1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8907 -3.5407 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7649 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 2.8209 0.7227 0.0000 C 0 0 1 0 0 0 0 0 0 -2.7649 -3.0309 0.0000 C 0 0 2 0 0 0 0 0 0 -1.4817 -4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2381 -4.6163 0.0000 C 0 0 0 0 0 0 0 0 0 3.7675 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 2.1373 1.3895 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6219 -3.5127 0.0000 O 0 0 0 0 0 0 0 0 0 4.4231 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4231 -3.0757 0.0000 C 0 0 2 0 0 0 0 0 0 5.3361 0.4595 0.0000 C 0 0 1 0 0 0 0 0 0 -4.4231 -2.0561 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2913 -3.5237 0.0000 C 0 0 1 0 0 0 0 0 0 5.5379 1.3895 0.0000 O 0 0 0 0 0 0 0 0 0 6.0367 -0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2913 -1.6189 0.0000 C 0 0 1 0 0 0 0 0 0 -6.1373 -3.0477 0.0000 C 0 0 2 0 0 0 0 0 0 -5.2913 -4.4427 0.0000 O 0 0 0 0 0 0 0 0 0 4.8151 2.0616 0.0000 C 0 0 2 0 0 0 0 0 0 6.1373 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 6.9945 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 5.4091 -1.0979 0.0000 O 0 0 0 0 0 0 0 0 0 -6.1543 -2.1009 0.0000 C 0 0 2 0 0 0 0 0 0 -5.2913 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 -6.9665 -3.5520 0.0000 O 0 0 0 0 0 0 0 0 0 3.8685 1.7705 0.0000 O 0 0 0 0 0 0 0 0 0 5.0001 3.0197 0.0000 C 0 0 1 0 0 0 0 0 0 -6.9945 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0925 -0.1343 0.0000 O 0 0 0 0 0 0 0 0 0 3.1681 2.4091 0.0000 C 0 0 2 0 0 0 0 0 0 4.3167 3.6753 0.0000 C 0 0 2 0 0 0 0 0 0 5.9189 3.3109 0.0000 O 0 0 0 0 0 0 0 0 0 2.2549 2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 3.3753 3.3669 0.0000 C 0 0 2 0 0 0 0 0 0 4.5687 4.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0.8991 3.1205 0.0000 O 0 0 0 0 0 0 0 0 0 2.6471 4.0225 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0029 2.8571 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8151 3.5127 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2325 1.8433 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7619 3.1205 0.0000 C 0 0 1 0 0 0 0 0 0 -1.1793 1.4903 0.0000 C 0 0 2 0 0 0 0 0 0 0.4791 1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9467 2.1177 0.0000 C 0 0 2 0 0 0 0 0 0 -2.5463 3.7591 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3361 0.5043 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9215 1.7817 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4763 3.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0.7255 -1.1821 0.0000 H 0 0 0 0 0 0 0 0 0 -1.0057 -1.0363 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 6 0 0 0 8 16 1 0 0 0 0 8 17 1 1 0 0 0 9 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 1 0 0 0 25 28 1 0 0 0 0 29 27 1 1 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 1 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 6 0 0 0 38 33 1 6 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 35 43 1 1 0 0 0 36 44 1 1 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 42 47 1 6 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 46 51 1 1 0 0 0 49 52 1 6 0 0 0 49 53 1 0 0 0 0 50 54 1 6 0 0 0 52 55 1 0 0 0 0 53 56 1 1 0 0 0 57 55 1 1 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 58 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 6 0 0 0 60 63 1 0 0 0 0 60 64 1 1 0 0 0 61 65 1 1 0 0 0 63 66 1 6 0 0 0 64 67 1 0 0 0 0 8 14 1 0 0 0 0 11 12 2 0 0 0 0 16 18 1 1 0 0 0 20 22 1 0 0 0 0 36 42 1 0 0 0 0 50 53 1 0 0 0 0 61 63 1 0 0 0 0 1 68 1 1 0 0 0 5 69 1 6 0 0 0 > C48H82O19 > 963.17 > MOGROSIDE III $$$$ -- StrEd -- 30 32 0 0 1 0 0 0 0 0 0 1.6404 0.7458 0.0000 C 0 0 2 0 0 0 0 0 0 1.6404 1.7325 0.0000 C 0 0 1 0 0 0 0 0 0 0.7929 0.2524 0.0000 C 0 0 2 0 0 0 0 0 0 2.6009 0.4294 0.0000 C 0 0 2 0 0 0 0 0 0 0.7929 2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 2.6009 2.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0.7929 -0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0583 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 3.1734 1.2392 0.0000 C 0 0 0 0 0 0 0 0 0 2.6536 -0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 3.3881 -0.3428 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0583 1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0.7929 3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0583 -1.2280 0.0000 C 0 0 2 0 0 0 0 0 0 3.5387 -1.0509 0.0000 O 0 0 0 0 0 0 0 0 0 1.6290 3.6612 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0433 3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9549 -0.7496 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0583 -2.2298 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7910 -1.3070 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8945 -2.7874 0.0000 C 0 0 2 0 0 0 0 0 0 0.7929 -2.6856 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7532 -2.3429 0.0000 C 0 0 2 0 0 0 0 0 0 -2.6648 -0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8154 -3.7741 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6159 -2.8777 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5387 -1.3559 0.0000 O 0 0 0 0 0 0 0 0 0 1.6404 -0.2674 0.0000 H 0 0 0 0 0 0 0 0 0 1.6404 2.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0.1073 -0.4445 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 1 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 14 7 1 1 0 0 0 10 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 6 0 0 0 20 23 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 1 0 0 0 23 26 1 6 0 0 0 24 27 1 0 0 0 0 6 9 2 0 0 0 0 8 12 1 0 0 0 0 21 23 1 0 0 0 0 1 28 1 6 0 0 0 2 29 1 6 0 0 0 3 30 1 1 0 0 0 > C16H22O11 > 390.34 > MONOTROPEIN $$$$ -- StrEd -- 26 30 0 0 0 0 0 0 0 0 0 0.3564 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5160 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 1.2399 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0.3564 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3698 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5160 1.2530 0.0000 N 0 3 0 0 0 0 0 0 0 1.2399 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 2.0938 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5160 -1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3698 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2535 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0.3564 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3811 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 2.0938 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 2.9699 0.2581 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2535 -1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1186 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 2.9699 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 3.8424 -0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1186 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0689 0.0502 0.0000 O 0 0 0 0 0 0 0 0 0 3.8424 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 3.8424 -1.2269 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0874 -1.5462 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6777 -0.7555 0.0000 C 0 0 0 0 0 0 0 0 0 4.6777 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 24 25 1 0 0 0 0 > C21H18NO4 > 348.38 > 13063-04-2 > NITIDINE $$$$ -- StrEd -- 35 38 0 0 1 0 0 0 0 0 0 2.5970 1.5315 0.0000 C 0 0 0 0 0 0 0 0 0 1.7351 1.0499 0.0000 C 0 0 0 0 0 0 0 0 0 2.5836 2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 3.4588 1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 1.7351 0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0.8818 1.5847 0.0000 C 0 0 0 0 0 0 0 0 0 1.7703 3.0610 0.0000 C 0 0 0 0 0 0 0 0 0 3.5252 3.0345 0.0000 O 0 0 0 0 0 0 0 0 0 3.4588 0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 4.3651 1.4918 0.0000 O 0 0 0 0 0 0 0 0 0 2.5705 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0.8952 2.5925 0.0000 C 0 0 0 0 0 0 0 0 0 1.7703 4.0424 0.0000 O 0 0 0 0 0 0 0 0 0 4.2988 -0.4840 0.0000 O 0 0 0 0 0 0 0 0 0 2.5571 -1.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0.0332 3.0876 0.0000 O 0 0 0 0 0 0 0 0 0 2.6764 4.5153 0.0000 C 0 0 0 0 0 0 0 0 0 1.6421 -1.9603 0.0000 C 0 0 0 0 0 0 0 0 0 3.4059 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8464 2.6190 0.0000 C 0 0 0 0 0 0 0 0 0 1.6421 -2.9682 0.0000 C 0 0 0 0 0 0 0 0 0 3.3926 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7083 3.0876 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8464 1.6510 0.0000 C 0 0 1 0 0 0 0 0 0 2.4909 -3.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0.7536 -3.4544 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5571 2.6190 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7349 1.1780 0.0000 C 0 0 2 0 0 0 0 0 0 0.0332 1.2444 0.0000 O 0 0 0 0 0 0 0 0 0 2.4909 -4.5153 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5571 1.6378 0.0000 C 0 0 2 0 0 0 0 0 0 -3.4633 3.1406 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7217 0.1701 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4102 1.1780 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3651 2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 20 16 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 6 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 1 0 0 0 28 33 1 1 0 0 0 31 34 1 6 0 0 0 32 35 1 0 0 0 0 7 12 1 0 0 0 0 9 11 2 0 0 0 0 22 25 1 0 0 0 0 28 31 1 0 0 0 0 > C22H22O13 > 494.41 > PATULETIN-7-O-GLUCOSIDE $$$$ -- StrEd -- 49 54 0 0 1 0 0 0 0 0 0 2.0025 -1.2270 0.0000 C 0 0 1 0 0 0 0 0 0 2.9446 -0.7297 0.0000 C 0 0 1 0 0 0 0 0 0 1.1426 -0.7297 0.0000 C 0 0 1 0 0 0 0 0 0 2.0025 -2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 2.0025 -0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 2.9446 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 3.8577 -1.2513 0.0000 C 0 0 0 0 0 0 0 0 0 2.9446 -1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0.1957 -1.2270 0.0000 C 0 0 2 0 0 0 0 0 0 1.1426 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 1.1426 -2.8745 0.0000 C 0 0 0 0 0 0 0 0 0 3.8577 0.8212 0.0000 C 0 0 1 0 0 0 0 0 0 2.0025 0.8599 0.0000 C 0 0 0 0 0 0 0 0 0 4.7515 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0.1957 -2.3287 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7366 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0.1957 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 4.7515 0.2898 0.0000 C 0 0 1 0 0 0 0 0 0 3.8577 1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7366 -2.8745 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6836 -1.2270 0.0000 C 0 0 1 0 0 0 0 0 0 5.6744 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 4.7515 0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 4.7515 2.4010 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6836 -2.3287 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3985 -3.9519 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1135 -3.9519 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5194 -0.7054 0.0000 O 0 0 0 0 0 0 0 0 0 5.6744 1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 5.2490 1.2127 0.0000 O 0 0 0 0 0 0 0 0 0 4.2442 1.1257 0.0000 O 0 0 0 0 0 0 0 0 0 5.0317 3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 4.4374 3.2609 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5437 -2.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0.5725 -4.1451 0.0000 O 0 0 0 0 0 0 0 0 0 5.9883 3.5508 0.0000 O 0 0 0 0 0 0 0 0 0 4.3891 4.1451 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3696 -2.2899 0.0000 C 0 0 1 0 0 0 0 0 0 -4.2538 -2.7055 0.0000 C 0 0 1 0 0 0 0 0 0 -3.3553 -1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0992 -2.2320 0.0000 C 0 0 2 0 0 0 0 0 0 -4.2538 -3.6718 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2295 -0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0896 -1.2513 0.0000 C 0 0 1 0 0 0 0 0 0 -5.9591 -2.7296 0.0000 O 0 0 0 0 0 0 0 0 0 -5.9883 -0.6812 0.0000 O 0 0 0 0 0 0 0 0 0 1.1426 -1.6377 0.0000 H 0 0 0 0 0 0 0 0 0 3.8577 -0.1209 0.0000 H 0 0 0 0 0 0 0 0 0 0.1957 -3.3480 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 1 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 20 27 1 0 0 0 0 21 28 1 1 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 2 0 0 0 0 24 32 1 1 0 0 0 24 33 1 0 0 0 0 25 34 1 1 0 0 0 26 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 38 34 1 1 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 6 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 1 0 0 0 44 46 1 6 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 14 18 1 0 0 0 0 21 25 1 0 0 0 0 24 29 1 0 0 0 0 43 44 1 0 0 0 0 3 47 1 6 0 0 0 12 48 1 1 0 0 0 15 49 1 6 0 0 0 > C35H54O11 > 650.81 > PHYTOLACCOSIDE G $$$$ -- StrEd -- 44 48 0 0 1 0 0 0 0 0 0 0.0170 2.6997 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8138 3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0000 1.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0.9599 3.1938 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7230 2.7839 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8138 4.2040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8756 1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0.9599 4.2040 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7398 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5649 3.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0.1012 4.7542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6556 4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8922 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 1.8242 4.7205 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6324 1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0672 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7735 -0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 2.6326 4.2040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0672 -1.2572 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7735 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 2.6326 3.2273 0.0000 O 0 0 0 0 0 0 0 0 0 3.5138 4.7205 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9259 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0.7634 -1.7568 0.0000 O 0 0 0 0 0 0 0 0 0 3.5138 2.6997 0.0000 C 0 0 1 0 0 0 0 0 0 4.3389 4.2377 0.0000 C 0 0 2 0 0 0 0 0 0 3.5138 5.6971 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9259 -2.7504 0.0000 O 0 0 0 0 0 0 0 0 0 4.3389 3.1938 0.0000 C 0 0 2 0 0 0 0 0 0 3.5138 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 5.2033 4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7905 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 5.2200 2.6494 0.0000 O 0 0 0 0 0 0 0 0 0 4.4062 1.2235 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6324 -2.6829 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7905 -4.1928 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5135 -3.2330 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6324 -4.7037 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8922 -4.7540 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5135 -4.1759 0.0000 C 0 0 2 0 0 0 0 0 0 -4.3554 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6324 -5.6971 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3890 -4.6081 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2200 -3.1825 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 18 14 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 1 0 0 0 26 31 1 1 0 0 0 32 28 1 0 0 0 0 29 33 1 6 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 6 0 0 0 37 40 1 0 0 0 0 37 41 1 1 0 0 0 38 42 1 1 0 0 0 40 43 1 6 0 0 0 41 44 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 20 23 1 0 0 0 0 26 29 1 0 0 0 0 38 40 1 0 0 0 0 > C27H30O17 > 626.53 > QUERCETIN-7,4'-DIGLUCOSIDE $$$$ -- StrEd -- 24 28 0 0 1 0 0 0 0 0 0 -0.0117 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0.8480 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8742 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0117 1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0.8480 -1.0321 0.0000 C 0 0 1 0 0 0 0 0 0 1.7105 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8742 -1.0585 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7368 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0.8480 1.9707 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7427 2.1257 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0117 -1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 1.7105 -1.5263 0.0000 N 0 0 0 0 0 0 0 0 0 1.7105 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 2.5965 -0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7368 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5965 -0.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0.6404 2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3391 3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 2.5965 -1.0321 0.0000 C 0 0 0 0 0 0 0 0 0 1.6842 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5965 -1.0585 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7368 -2.5438 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5848 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0.8480 -2.1023 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 22 23 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 5 24 1 1 0 0 0 > C19H19NO3 > 309.365 > STEPHANINE $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0 0 0.5410 -0.0972 0.0000 C 0 0 1 0 0 0 0 0 0 -0.2067 0.3435 0.0000 C 0 0 2 0 0 0 0 0 0 0.7811 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 1.3800 0.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0.5410 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9636 -0.0882 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3314 1.2159 0.0000 C 0 0 0 0 0 0 0 0 0 1.1490 1.7904 0.0000 C 0 0 2 0 0 0 0 0 0 1.6353 1.0669 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2067 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9636 -0.9879 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7417 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9818 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0.2615 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 1.7235 2.7326 0.0000 O 0 0 0 0 0 0 0 0 0 2.5077 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7417 -1.4286 0.0000 C 0 0 1 0 0 0 0 0 0 -2.5077 -0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5077 -0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3892 -2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9515 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4195 -2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0214 -3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0.1793 -1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2067 -0.5715 0.0000 H 0 0 0 0 0 0 0 0 0 -0.9636 -1.8846 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 6 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 18 19 1 0 0 0 0 2 25 1 1 0 0 0 11 26 1 1 0 0 0 > C21H32O3 > 332.48 > STEVIOL METHYL ESTER $$$$ -- StrEd -- 22 25 0 0 0 0 0 0 0 0 0 -0.3268 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0.5241 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1805 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3268 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 1.3885 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0.5241 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1805 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0449 0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0.5349 1.7707 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1805 1.7707 0.0000 O 0 0 0 0 0 0 0 0 0 1.3885 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 2.3178 -0.0229 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3268 -1.7059 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0449 -1.7059 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8986 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0.5349 2.7567 0.0000 O 0 0 0 0 0 0 0 0 0 2.3285 1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 2.8986 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8986 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5857 -2.7567 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4717 -2.7351 0.0000 C 0 0 0 0 0 0 0 0 0 2.6473 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 > C19H18O3 > 294.35 > 568-72-9 > TANSHINONE IIA $$$$ -- StrEd -- 37 40 0 0 1 0 0 0 0 0 0 -0.1118 -0.4131 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1118 0.5981 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9899 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0.8348 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1118 -1.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0.8348 0.9339 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9899 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1118 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8418 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9899 -1.9235 0.0000 C 0 0 0 0 0 0 0 0 0 1.4416 0.1034 0.0000 C 0 0 2 0 0 0 0 0 0 1.0931 1.8892 0.0000 C 0 0 1 0 0 0 0 0 0 -1.8418 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7197 -0.9036 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8418 -2.4269 0.0000 C 0 0 0 0 0 0 0 0 0 2.4355 0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 2.0741 2.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0.4173 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7197 -1.9235 0.0000 C 0 0 1 0 0 0 0 0 0 -3.6018 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7197 0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 2.7454 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0.7445 3.5028 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5896 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6018 -2.4269 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4927 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 3.7180 1.6181 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4927 -1.9235 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2661 -3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9505 -3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 4.4022 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 3.9891 2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3575 -2.4142 0.0000 O 0 0 0 0 0 0 0 0 0 4.1182 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 5.3575 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0.6412 0.1034 0.0000 H 0 0 0 0 0 0 0 0 0 -2.7197 -2.9047 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 12 18 1 6 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 31 27 1 0 0 0 0 27 32 2 0 0 0 0 28 33 1 1 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 6 11 1 0 0 0 0 9 13 1 0 0 0 0 15 19 1 0 0 0 0 26 28 1 0 0 0 0 6 36 1 6 0 0 0 19 37 1 6 0 0 0 > C31H50O4 > 486.74 > TUMULOSIC ACID $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > SAIKOSIDE C $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 0.0698 -0.4550 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5922 -1.2832 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8426 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0.0770 0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 1.0111 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5046 -0.9172 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6997 -0.3611 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8354 0.9148 0.0000 C 0 0 2 0 0 0 0 0 0 1.6395 -0.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4821 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5119 0.1131 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7068 0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6289 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 1.2808 0.9245 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5600 -1.9139 0.0000 H 0 0 0 0 0 0 0 0 0 -2.6289 0.0072 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8113 1.9139 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 6 15 1 1 0 0 0 7 16 1 6 0 0 0 8 17 1 1 0 0 0 > C13H20O > 192.301 > 19835-39-3 > 1-ADAMANTAN-1-YL-PROPAN-2-ONE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > VERMISTATIN $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 0.8493 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0.8493 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0157 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 1.7107 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 1.7107 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0157 -1.7353 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8771 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0157 1.2818 0.0000 O 0 0 0 0 0 0 0 0 0 2.5757 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 2.5757 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8771 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7422 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 3.4652 -1.7631 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7422 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6037 -0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 4.3301 -1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6037 1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4686 0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4686 1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3301 1.7631 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 18 19 2 0 0 0 0 > C16H14O4 > 270.285 > DIHYDROISOFORMONONETIN $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 1.5721 0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 1.0064 -0.8089 0.0000 O 0 0 0 0 0 0 0 0 0 1.0064 0.8089 0.0000 O 0 0 0 0 0 0 0 0 0 2.5664 -0.2552 0.0000 F 0 0 0 0 0 0 0 0 0 2.4942 0.2985 0.0000 F 0 0 0 0 0 0 0 0 0 0.0410 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0.0410 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8089 -1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8089 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6876 -0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6876 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5664 -0.9775 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 6 7 2 0 0 0 0 10 11 1 0 0 0 0 > C7H3BrF2O2 > 237 > 33070-32-5 > 5-BROMO-2,2-DIFLUORO-1,3-BENZODIOXOLE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.8630 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8630 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0397 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 1.7369 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0397 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 1.7369 -1.4853 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8871 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0518 1.4973 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8871 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7369 -1.4973 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C6H3BrF2O > 208.99 > 104197-13-9 > 4-BROMO-2,6-DIFLUOROPHENOL $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.4297 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0.4297 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 1.2962 1.0026 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.4296 -1.0026 0.0000 N 0 0 0 0 0 0 0 0 0 1.2962 -1.0026 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2962 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2962 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 8 1 0 0 0 0 > C5H3BrClN > 192.442 > 52200-48-3 > 3-BROMO-2-CHLOROPYRIDINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0036 -0.7558 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8629 -0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -1.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0.8629 -0.2407 0.0000 N 0 3 0 0 0 0 0 0 0 -1.7150 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8846 0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8629 -2.2553 0.0000 N 0 0 0 0 0 0 0 0 0 0.8557 0.7702 0.0000 O 0 0 0 0 0 0 0 0 0 1.7294 -0.7365 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7294 -1.7523 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0300 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0445 2.2553 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 7 10 2 0 0 0 0 > C7H8N2O3 > 168.152 > 1796-84-5 > 4-ETHOXY-3-NITROPYRIDINE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > MOGROSIDE IV $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.0072 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0.8570 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8690 0.0072 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0072 1.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0.8570 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8690 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0072 -1.4950 0.0000 N 0 0 0 0 0 0 0 0 0 1.7381 -1.4853 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7381 -1.5022 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 > C4H4FN3O > 129.094 > 2-AMINO-6-FLUOROPYRIMIDIN-4(1H)-ONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.0096 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0.8717 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8597 -0.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0.0096 1.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0.8717 -1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8597 -1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8597 1.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0.0096 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 1.7265 -1.7554 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7265 -1.7554 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 8 2 0 0 0 0 > C5H6ClN3O > 159.575 > 5734-64-5 > 2-AMINO-4-CHLORO-6-METHOXYPYRIMIDINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.2756 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0.3861 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 1.2756 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 2.1404 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4520 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0.3861 -1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 2.4157 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 3.0054 -0.0329 0.0000 C 0 0 0 0 0 0 0 0 0 1.7481 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4520 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2901 -1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1550 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0054 -1.4996 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 10 2 0 0 0 0 > C12H18O > 178.274 > 5406-86-0 > 4-TERT-BUTYLPHENETHYL ALCOHOL $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4441 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0.4441 -0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4201 0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 1.3010 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4201 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2697 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 2.1652 0.5115 0.0000 O 0 0 0 0 0 0 0 0 0 1.2890 2.0111 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2818 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4201 -2.0111 0.0000 I 0 0 0 0 0 0 0 0 0 -2.1652 -0.9978 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C7H5IO3 > 264.019 > 4-HYDROXY-3-IODOBENZOIC ACID $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > D-DICENDRINE $$$$ -- StrEd -- 38 42 0 0 1 0 0 0 0 0 0 0.0142 -0.6657 0.0000 C 0 0 1 0 0 0 0 0 0 0.8790 -0.1610 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8732 -0.1610 0.0000 C 0 0 1 0 0 0 0 0 0 0.0142 -1.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0.0142 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0.8790 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 1.7438 -0.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0.8790 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7380 -0.6657 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8732 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8732 -2.1792 0.0000 C 0 0 0 0 0 0 0 0 0 1.7438 1.3521 0.0000 C 0 0 1 0 0 0 0 0 0 0.0142 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 2.6089 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7380 -1.6745 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6028 -0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7380 0.3434 0.0000 C 0 0 0 0 0 0 0 0 0 2.6089 0.8477 0.0000 C 0 0 1 0 0 0 0 0 0 1.7326 2.3727 0.0000 C 0 0 2 0 0 0 0 0 0 -2.6028 -2.1792 0.0000 C 0 0 1 0 0 0 0 0 0 -3.4830 -0.6543 0.0000 C 0 0 2 0 0 0 0 0 0 3.4887 1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 2.6200 2.8885 0.0000 C 0 0 1 0 0 0 0 0 0 0.8790 2.8544 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4679 -1.6745 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1857 -3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9632 -3.0932 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3363 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 3.4887 2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 2.6351 3.8632 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3101 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7737 -3.8632 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8732 -1.1701 0.0000 H 0 0 0 0 0 0 0 0 0 1.7326 0.4270 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7269 -2.6003 0.0000 H 0 0 0 0 0 0 0 0 0 3.4737 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 3.4758 -0.6464 0.0000 O 0 0 0 0 0 0 0 0 0 4.3363 0.8514 0.0000 O 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 25 1 0 0 0 0 20 26 1 6 0 0 0 20 27 1 0 0 0 0 21 28 1 6 0 0 0 22 29 1 0 0 0 0 23 30 1 6 0 0 0 25 31 1 1 0 0 0 26 32 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 14 18 1 0 0 0 0 21 25 1 0 0 0 0 23 29 1 0 0 0 0 3 33 1 6 0 0 0 12 34 1 1 0 0 0 15 35 1 6 0 0 0 18 36 1 1 0 0 0 1 2 1 0 0 0 0 36 37 1 0 0 0 0 1 3 1 0 0 0 0 36 38 2 0 0 0 0 > C30H48O5 > 488.71 > 464-92-6 > ASIATIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.0133 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0133 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8824 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0.8799 0.9931 0.0000 B 0 0 0 0 0 0 0 0 0 -0.8824 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7442 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 1.7442 0.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0.8799 1.9970 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7442 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8824 -1.9970 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 > C6H6BFO2 > 139.922 > 768-35-4 > 3-FLUOROPHENYLBORONIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4597 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4056 1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0.4597 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 1.3274 1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2733 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4056 -0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 2.1803 0.9747 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2733 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 3.0332 1.5301 0.0000 C 0 0 0 0 0 0 0 0 0 2.1803 0.0135 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1656 -0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0332 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1656 -1.5301 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 8 1 0 0 0 0 > C10H10O3 > 178.188 > 15482-54-9 > (4-CARBOXYPHENYL)ACETONE $$$$ -- StrEd -- 17 17 0 0 1 0 0 0 0 0 0 0.4481 -0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0.4481 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4601 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 1.3154 -0.8817 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4601 1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 1.3154 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3154 -0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 2.1825 -0.3879 0.0000 N 0 0 0 0 0 0 0 0 0 1.3154 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3154 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 2.1825 0.6143 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1681 -0.8937 0.0000 O 0 0 0 0 0 0 0 0 0 3.0354 -0.8817 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1681 1.1202 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0354 -0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1681 2.1224 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1807 -2.1224 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 1 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 > C13H20ClNO2 > 257.76 > CARNEGIN HYDROCHLORIDE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.8643 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0.8643 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0000 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 1.7262 1.0051 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.0000 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 1.7262 -1.0051 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8619 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8619 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7262 1.0051 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C5H2BrCl2N > 226.887 > 14482-51-0 > 2-BROMO-3,5-DICHLOROPYRIDINE $$$$ -- StrEd -- 24 28 0 0 1 0 0 0 0 0 0 1.6363 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0.7681 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 1.6363 -1.2508 0.0000 C 0 0 2 0 0 0 0 0 0 2.5014 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0970 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0.7710 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0.7681 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 2.5014 -1.7505 0.0000 N 0 0 0 0 0 0 0 0 0 2.5014 1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 3.3667 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0970 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9623 0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 1.6363 1.7504 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0970 1.7504 0.0000 O 0 0 0 0 0 0 0 0 0 3.3667 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 2.5014 -2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9623 -1.7505 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8276 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 1.6363 2.7499 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8276 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7813 0.0599 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7813 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3667 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 1.4078 -2.2245 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 18 20 2 0 0 0 0 22 23 1 0 0 0 0 3 24 1 6 0 0 0 > C19H19NO3 > 309.365 > 2-METHYLDOMESTICINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 1.2663 -0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0.3948 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.9630 -1.5238 0.0000 F 0 0 0 0 0 0 0 0 0 1.6081 -1.4974 0.0000 F 0 0 0 0 0 0 0 0 0 2.1377 -0.0072 0.0000 F 0 0 0 0 0 0 0 0 0 0.3948 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4501 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4501 1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 1.2663 1.4974 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2952 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2952 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1377 1.5238 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 11 12 1 0 0 0 0 10 11 1 0 0 0 0 > C7H4F4O > 180.102 > 243459-91-8 > 5-FLUORO-2-(TRIFLUOROMETHYL)PHENOL $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -1.2931 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4527 -0.2432 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1673 -0.2649 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8476 1.1896 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7097 1.1896 0.0000 F 0 0 0 0 0 0 0 0 0 0.4118 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 1.2739 -0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0.4118 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 2.1143 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 1.2836 -1.2619 0.0000 C 0 0 0 0 0 0 0 0 0 1.2836 1.7411 0.0000 C 0 0 0 0 0 0 0 0 0 2.1143 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 2.1673 -1.7411 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 > C8H6BrF3O > 255.034 > 198649-68-2 > 2-(TRIFLUOROMETHOXY)BENZYL BROMIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.8704 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8704 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0132 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7250 -0.5357 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.0132 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7250 1.4987 0.0000 F 0 0 0 0 0 0 0 0 0 0.8704 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0132 -1.4987 0.0000 F 0 0 0 0 0 0 0 0 0 0.8704 0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 1.7250 1.4987 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 7 9 2 0 0 0 0 > C6H4BrF2N > 208.005 > 203302-95-8 > 4-BROMO-3,5-DIFLUOROANILINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4053 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4611 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0.4053 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 1.2792 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3326 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4611 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 2.1505 -0.0024 0.0000 N 0 0 0 0 0 0 0 0 0 1.2817 1.5098 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3326 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 3.0220 0.5024 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8618 -1.4249 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0220 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H12N2O > 164.207 > 64328-55-8 > 4-ETHYLBENZENE-1-CARBOHYDRAZIDE $$$$ -- StrEd -- 58 65 0 0 1 0 0 0 0 0 0 0.2594 0.8931 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6255 0.3959 0.0000 C 0 0 2 0 0 0 0 0 0 1.1225 0.3959 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6255 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0.2594 1.8929 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6255 -0.6420 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5051 0.8931 0.0000 C 0 0 0 0 0 0 0 0 0 2.0186 0.8931 0.0000 C 0 0 1 0 0 0 0 0 0 1.1225 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 1.1225 2.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0.2594 -1.1554 0.0000 C 0 0 2 0 0 0 0 0 0 -1.5051 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3845 0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 2.0186 1.8929 0.0000 C 0 0 2 0 0 0 0 0 0 2.9692 0.5927 0.0000 C 0 0 0 0 0 0 0 0 0 2.0186 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0.2594 -2.1225 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3845 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8929 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1008 -2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 2.9692 2.2479 0.0000 C 0 0 2 0 0 0 0 0 0 2.0186 2.9199 0.0000 C 0 0 0 0 0 0 0 0 0 3.5699 1.4174 0.0000 C 0 0 1 0 0 0 0 0 0 1.1008 -2.6303 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2312 -1.1334 0.0000 O 0 0 0 0 0 0 0 0 0 3.7613 2.9854 0.0000 C 0 0 2 0 0 0 0 0 0 4.5041 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 2.0186 -2.1387 0.0000 O 0 0 0 0 0 0 0 0 0 1.0843 -3.6354 0.0000 C 0 0 1 0 0 0 0 0 0 -4.1655 -0.6255 0.0000 C 0 0 1 0 0 0 0 0 0 4.6953 2.8271 0.0000 O 0 0 0 0 0 0 0 0 0 3.4606 3.9907 0.0000 C 0 0 0 0 0 0 0 0 0 3.9578 2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 2.8651 -2.6685 0.0000 C 0 0 1 0 0 0 0 0 0 1.9475 -4.1655 0.0000 C 0 0 2 0 0 0 0 0 0 0.2376 -4.1490 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9738 -1.1718 0.0000 C 0 0 1 0 0 0 0 0 0 -4.1326 0.3797 0.0000 O 0 0 0 0 0 0 0 0 0 5.1543 3.8157 0.0000 C 0 0 1 0 0 0 0 0 0 4.3949 4.4877 0.0000 C 0 0 0 0 0 0 0 0 0 2.8271 -3.6900 0.0000 C 0 0 2 0 0 0 0 0 0 3.7284 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 1.9639 -4.9411 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8753 -0.6966 0.0000 C 0 0 2 0 0 0 0 0 0 -4.9576 -2.1769 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0284 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 6.1047 4.0615 0.0000 C 0 0 0 0 0 0 0 0 0 3.6738 -4.1819 0.0000 O 0 0 0 0 0 0 0 0 0 4.5750 -2.7014 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8589 0.3087 0.0000 C 0 0 1 0 0 0 0 0 0 -6.7221 -1.2209 0.0000 O 0 0 0 0 0 0 0 0 0 6.0008 4.9411 0.0000 C 0 0 0 0 0 0 0 0 0 6.7929 4.7499 0.0000 C 0 0 0 0 0 0 0 0 0 6.7767 3.3734 0.0000 O 0 0 0 0 0 0 0 0 0 -6.7929 0.7839 0.0000 O 0 0 0 0 0 0 0 0 0 1.1225 1.2591 0.0000 H 0 0 0 0 0 0 0 0 0 -0.6255 -1.6088 0.0000 H 0 0 0 0 0 0 0 0 0 2.8817 3.3405 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 6 0 0 0 11 17 1 6 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 1 0 0 0 15 23 1 0 0 0 0 24 17 1 6 0 0 0 18 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 1 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 30 25 1 1 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 6 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 1 0 0 0 30 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 34 41 1 0 0 0 0 34 42 1 6 0 0 0 35 43 1 6 0 0 0 37 44 1 0 0 0 0 37 45 1 6 0 0 0 38 46 1 0 0 0 0 39 47 1 1 0 0 0 41 48 1 1 0 0 0 42 49 1 0 0 0 0 44 50 1 0 0 0 0 44 51 1 1 0 0 0 47 52 1 0 0 0 0 47 53 1 0 0 0 0 47 54 1 0 0 0 0 50 55 1 6 0 0 0 2 4 1 1 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 13 18 1 0 0 0 0 21 23 1 0 0 0 0 35 41 1 0 0 0 0 39 40 1 0 0 0 0 46 50 1 0 0 0 0 3 56 1 1 0 0 0 6 57 1 6 0 0 0 21 58 1 6 0 0 0 > C41H68O14 > 784.98 > 83207-58-3 > ASTRAGALOSIDE IV $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0 0 -0.8961 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8961 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0261 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7662 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0261 -0.2819 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7662 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0.8439 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0261 2.7180 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6222 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7523 2.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0.8439 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6222 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 1.7000 1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4784 1.7400 0.0000 O 0 0 0 0 0 0 0 0 0 1.7140 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4784 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 2.5700 1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4784 2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 2.5562 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 1.7279 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3484 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 3.4679 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 2.5839 -1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 3.4783 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 4.3344 0.2262 0.0000 O 0 0 0 0 0 0 0 0 0 4.3484 -1.7123 0.0000 O 0 0 0 0 0 0 0 0 0 4.3484 -2.7424 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 23 24 1 0 0 0 0 > C19H18O8 > 374.35 > 479-91-4 > CASTICIN $$$$ -- StrEd -- 26 30 0 0 1 0 0 0 0 0 0 0.8605 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 1.7294 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0.8605 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 1.7294 -1.2936 0.0000 C 0 0 2 0 0 0 0 0 0 2.5955 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8661 0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 1.7294 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0.1073 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0.8605 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 2.5955 -1.8022 0.0000 N 0 0 0 0 0 0 0 0 0 2.5955 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 3.4643 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8661 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7486 -0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0.5169 2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 3.4643 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 2.5955 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7486 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6037 0.2213 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6093 -1.7913 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6037 1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4643 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 1.7294 -2.2010 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 7 11 1 0 0 0 0 9 13 2 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 5 26 1 6 0 0 0 > C20H21NO4 > 339.39 > 28832-07-7 > L-DICENTRINE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 -1.3095 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3095 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4429 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1730 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4429 -1.7286 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1730 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0.4461 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4429 1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0366 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0.4461 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0366 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 1.3095 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9000 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 2.1731 -0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 1.3095 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 3.0366 0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 2.1731 1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 3.0366 1.2683 0.0000 C 0 0 0 0 0 0 0 0 0 3.9000 1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 17 18 2 0 0 0 0 > C15H12O4 > 256.258 > DIHYDRODAIDZEIN $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 0.0122 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0.8774 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8774 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 0.0122 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 1.7393 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0.8774 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7427 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8774 1.2682 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8774 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 2.6044 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 1.7393 1.7532 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7427 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6045 0.2705 0.0000 C 0 0 0 0 0 0 0 0 0 2.6044 1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6045 -1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4697 -0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 3.4663 1.7532 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4697 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 4.3314 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3314 -1.7532 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 9 12 1 0 0 0 0 11 14 2 0 0 0 0 16 18 1 0 0 0 0 > C16H14O4 > 270.285 > DIHYDROFORMONONETIN $$$$ -- StrEd -- 54 59 0 0 0 0 0 0 0 0 0 -0.0203 0.4725 0.0000 C 0 0 1 0 0 0 0 0 0 0.9653 0.7967 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0203 -0.5333 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9859 0.7967 0.0000 C 0 0 0 0 0 0 0 0 0 1.3232 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 1.5326 -0.0203 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9859 -0.8304 0.0000 C 0 0 1 0 0 0 0 0 0 0.9653 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5527 -0.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0.6818 2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 2.2888 1.9106 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3436 -1.7622 0.0000 C 0 0 0 0 0 0 0 0 0 1.0060 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 2.6328 2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3089 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7156 -2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 1.9847 3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0.3780 4.2195 0.0000 O 0 0 0 0 0 0 0 0 0 3.6118 2.9096 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6465 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0194 -3.4836 0.0000 C 0 0 0 0 0 0 0 0 0 2.2888 4.5774 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6077 4.0642 0.0000 C 0 0 0 0 0 0 0 0 0 4.1790 2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9850 -3.6525 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6321 -2.9503 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3983 -4.2398 0.0000 O 0 0 0 0 0 0 0 0 0 3.2742 4.7664 0.0000 C 0 0 1 0 0 0 0 0 0 -2.3089 -4.5975 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2195 -2.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0.5670 -4.0305 0.0000 C 0 0 0 0 0 0 0 0 0 3.9697 4.0101 0.0000 O 0 0 0 0 0 0 0 0 0 3.5917 5.7317 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2879 -4.7867 0.0000 C 0 0 2 0 0 0 0 0 0 4.9757 4.2195 0.0000 C 0 0 2 0 0 0 0 0 0 4.5771 5.9410 0.0000 C 0 0 1 0 0 0 0 0 0 2.9503 6.4879 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9697 -4.0305 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6118 -5.7317 0.0000 C 0 0 1 0 0 0 0 0 0 5.2592 5.1783 0.0000 C 0 0 1 0 0 0 0 0 0 5.6171 3.4970 0.0000 C 0 0 0 0 0 0 0 0 0 4.8812 6.8863 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9757 -4.2398 0.0000 C 0 0 1 0 0 0 0 0 0 -4.5774 -5.9410 0.0000 C 0 0 2 0 0 0 0 0 0 -2.9503 -6.4879 0.0000 O 0 0 0 0 0 0 0 0 0 6.2245 5.3874 0.0000 O 0 0 0 0 0 0 0 0 0 6.6025 3.6862 0.0000 O 0 0 0 0 0 0 0 0 0 -5.2726 -5.2051 0.0000 C 0 0 2 0 0 0 0 0 0 -5.6171 -3.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8812 -6.8863 0.0000 O 0 0 0 0 0 0 0 0 0 -6.2382 -5.4075 0.0000 O 0 0 0 0 0 0 0 0 0 -6.6025 -3.7065 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0203 1.4718 0.0000 H 0 0 0 0 0 0 0 0 0 -0.0203 -1.5326 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 7 12 1 6 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 28 22 1 6 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 34 29 1 1 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 1 0 0 0 34 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 6 0 0 0 36 42 1 6 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 6 0 0 0 40 46 1 1 0 0 0 41 47 1 0 0 0 0 43 48 1 0 0 0 0 43 49 1 1 0 0 0 44 50 1 1 0 0 0 48 51 1 6 0 0 0 49 52 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 14 17 1 0 0 0 0 21 25 2 0 0 0 0 36 40 1 0 0 0 0 44 48 1 0 0 0 0 1 53 1 6 0 0 0 3 54 1 1 0 0 0 > C34H46O18 > 742.73 > 39432-56-9 > ELEUTHEROSIDE E $$$$ -- StrEd -- 26 28 0 0 1 0 0 0 0 0 0 -1.1783 0.2051 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3023 0.6987 0.0000 C 0 0 1 0 0 0 0 0 0 -1.1783 -0.8127 0.0000 C 0 0 1 0 0 0 0 0 0 -2.0481 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1783 1.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0.5676 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3023 1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0481 -1.3309 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3023 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9335 0.2051 0.0000 C 0 0 1 0 0 0 0 0 0 1.4528 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0.5676 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0.5676 2.2163 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9335 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6626 -2.3088 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3288 -2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7878 0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 1.4528 1.7165 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6786 -2.4600 0.0000 O 0 0 0 0 0 0 0 0 0 2.4398 1.5501 0.0000 C 0 0 2 0 0 0 0 0 0 2.1500 2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 2.7853 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 3.0754 2.3119 0.0000 O 0 0 0 0 0 0 0 0 0 3.7878 0.4457 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3023 -0.1804 0.0000 H 0 0 0 0 0 0 0 0 0 -1.1783 -1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 6 0 0 0 8 16 1 0 0 0 0 10 17 1 1 0 0 0 11 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 1 0 0 0 20 22 1 0 0 0 0 20 23 1 1 0 0 0 22 24 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 13 18 1 0 0 0 0 2 25 1 1 0 0 0 3 26 1 1 0 0 0 > C20H34O4 > 338.49 > KIRENOL $$$$ -- StrEd -- 30 33 0 0 1 0 0 0 0 0 0 -3.4275 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4275 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5529 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2826 1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5529 -0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2826 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7029 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5529 2.2810 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1424 0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7029 -0.2356 0.0000 C 0 0 1 0 0 0 0 0 0 -5.1424 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8283 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0219 -0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8283 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0.0365 -0.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0.0123 -2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0.9012 -0.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0.9012 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 1.7758 -2.2178 0.0000 O 0 0 0 0 0 0 0 0 0 2.6406 -1.7077 0.0000 C 0 0 2 0 0 0 0 0 0 3.5150 -2.2664 0.0000 O 0 0 0 0 0 0 0 0 0 2.6307 -0.7603 0.0000 C 0 0 1 0 0 0 0 0 0 4.3799 -1.8194 0.0000 C 0 0 1 0 0 0 0 0 0 3.5295 -0.2356 0.0000 C 0 0 2 0 0 0 0 0 0 1.7758 -0.1870 0.0000 O 0 0 0 0 0 0 0 0 0 4.3701 -0.7702 0.0000 C 0 0 2 0 0 0 0 0 0 5.2299 -2.2810 0.0000 C 0 0 0 0 0 0 0 0 0 3.5053 0.7603 0.0000 O 0 0 0 0 0 0 0 0 0 5.2299 -0.2844 0.0000 O 0 0 0 0 0 0 0 0 0 6.0219 -1.7806 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 10 12 1 1 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 19 1 1 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 6 0 0 0 23 26 1 0 0 0 0 23 27 1 1 0 0 0 24 28 1 1 0 0 0 26 29 1 6 0 0 0 27 30 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 17 18 1 0 0 0 0 24 26 1 0 0 0 0 > C21H22O9 > 418.4 > 551-15-5 > LIQUIRITIN $$$$ -- StrEd -- 26 28 0 0 0 0 0 0 0 0 0 -0.0403 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0.8100 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4471 1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4873 0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 1.2269 0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 1.2470 1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3378 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0.0639 2.5815 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3714 0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 2.1075 0.2555 0.0000 C 0 0 0 0 0 0 0 0 0 2.1277 1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0.7697 2.5512 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7648 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7648 2.6017 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4169 3.4117 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9732 -0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 2.5748 0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 2.7193 -0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7193 1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7092 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9732 -1.7915 0.0000 C 0 0 0 0 0 0 0 0 0 2.7193 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0185 -2.7462 0.0000 C 0 0 0 0 0 0 0 0 0 2.0874 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0.5613 -3.0688 0.0000 C 0 0 0 0 0 0 0 0 0 2.6688 -3.4117 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 9 13 2 0 0 0 0 11 17 1 0 0 0 0 24 25 1 0 0 0 0 > C21H26O5 > 358.43 > (+/-)-MYRICANOL $$$$ -- StrEd -- 39 44 0 0 1 0 0 0 0 0 0 -0.9415 -1.2625 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1179 -1.7631 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7652 -1.7631 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9250 -0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0.6189 -1.2954 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1179 -2.7358 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7652 -2.7358 0.0000 C 0 0 1 0 0 0 0 0 0 -2.6179 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1460 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0.6189 -0.3807 0.0000 C 0 0 2 0 0 0 0 0 0 1.4838 -1.8252 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9415 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6179 -3.2366 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4415 -1.7631 0.0000 C 0 0 0 0 0 0 0 0 0 1.4713 0.1779 0.0000 C 0 0 1 0 0 0 0 0 0 2.3364 -1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9415 -4.2217 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4415 -2.7358 0.0000 C 0 0 2 0 0 0 0 0 0 2.3364 -0.3105 0.0000 C 0 0 2 0 0 0 0 0 0 1.4713 1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2941 -3.2201 0.0000 O 0 0 0 0 0 0 0 0 0 3.1932 0.2193 0.0000 C 0 0 2 0 0 0 0 0 0 2.3240 1.7054 0.0000 N 0 0 0 0 0 0 0 0 0 3.1932 1.2209 0.0000 C 0 0 1 0 0 0 0 0 0 4.2941 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 3.8388 -0.7781 0.0000 O 0 0 0 0 0 0 0 0 0 2.3240 2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 4.0458 1.7508 0.0000 C 0 0 0 0 0 0 0 0 0 3.1766 3.2366 0.0000 C 0 0 2 0 0 0 0 0 0 4.0458 2.7524 0.0000 C 0 0 0 0 0 0 0 0 0 3.1766 4.2217 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4838 -0.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0.3828 -2.5868 0.0000 H 0 0 0 0 0 0 0 0 0 1.1485 -2.1315 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7486 -3.6753 0.0000 H 0 0 0 0 0 0 0 0 0 -0.0434 0.3973 0.0000 H 0 0 0 0 0 0 0 0 0 0.8546 0.9438 0.0000 H 0 0 0 0 0 0 0 0 0 3.0442 -0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 4.1328 0.7367 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 1 0 0 0 19 22 1 0 0 0 0 23 20 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 1 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 1 0 0 0 5 10 1 0 0 0 0 7 12 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 23 24 1 0 0 0 0 29 30 1 0 0 0 0 1 32 1 6 0 0 0 2 33 1 1 0 0 0 5 34 1 6 0 0 0 7 35 1 6 0 0 0 10 36 1 6 0 0 0 15 37 1 1 0 0 0 19 38 1 6 0 0 0 24 39 1 6 0 0 0 > C27H43NO3 > 429.64 > 18059-10-4 > PEIMININE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.7233 -0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0.6150 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1866 -0.9990 0.0000 N 0 0 0 0 0 0 0 0 0 1.6381 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3646 0.6114 0.0000 S 0 0 0 0 0 0 0 0 0 1.4214 0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8606 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 2.4445 -0.3996 0.0000 C 0 0 0 0 0 0 0 0 0 2.3361 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8547 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4445 0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 > C8H7NOS > 165.216 > 37859-42-0 > 1,3-BENZOTHIAZOL-2-YLMETHANOL $$$$ -- StrEd -- 31 34 0 0 1 0 0 0 0 0 0 0.4394 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0.4394 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 1.2908 -0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4121 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 1.2908 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4121 1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 2.1561 -0.4394 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2772 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 2.1561 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 1.2908 2.0745 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2772 0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4121 2.0745 0.0000 O 0 0 0 0 0 0 0 0 0 3.0166 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1289 -0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 3.8817 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 3.0166 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9805 -0.4484 0.0000 C 0 0 2 0 0 0 0 0 0 4.7422 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 3.8681 -2.4323 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9805 0.5843 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8771 -0.9286 0.0000 C 0 0 1 0 0 0 0 0 0 4.7422 -1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8364 1.0781 0.0000 C 0 0 1 0 0 0 0 0 0 -4.7197 -0.4031 0.0000 C 0 0 2 0 0 0 0 0 0 -3.8771 -1.9159 0.0000 O 0 0 0 0 0 0 0 0 0 5.6075 -2.4232 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7197 0.5843 0.0000 C 0 0 2 0 0 0 0 0 0 -3.8139 2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6075 -0.8969 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5712 1.1096 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7559 2.4323 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 17 14 1 1 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 6 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 1 0 0 0 24 29 1 1 0 0 0 27 30 1 6 0 0 0 28 31 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 19 22 2 0 0 0 0 24 27 1 0 0 0 0 > C21H22O10 > 434.4 > 529-55-5 > NARINGENIN-7-O-GLUCOSIDE $$$$ -- StrEd -- 44 50 0 0 1 0 0 0 0 0 0 2.2780 -0.1311 0.0000 C 0 0 2 0 0 0 0 0 0 1.5225 -0.5980 0.0000 C 0 0 1 0 0 0 0 0 0 2.2893 0.8523 0.0000 C 0 0 2 0 0 0 0 0 0 3.1893 -0.4613 0.0000 C 0 0 2 0 0 0 0 0 0 2.4299 -1.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0.6379 -0.1083 0.0000 C 0 0 1 0 0 0 0 0 0 1.5073 -1.5850 0.0000 C 0 0 1 0 0 0 0 0 0 1.4693 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 3.2120 1.1447 0.0000 C 0 0 1 0 0 0 0 0 0 1.4693 1.3687 0.0000 C 0 0 2 0 0 0 0 0 0 2.2780 1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 3.8194 0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1822 -0.5752 0.0000 C 0 0 2 0 0 0 0 0 0 0.6379 0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0.6758 -2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 2.3274 -2.0749 0.0000 O 0 0 0 0 0 0 0 0 0 3.4891 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 1.4693 2.3407 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1822 -1.5850 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0402 -0.0816 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1822 0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1822 1.3687 0.0000 O 0 0 0 0 0 0 0 0 0 4.4231 2.4052 0.0000 C 0 0 0 0 0 0 0 0 0 2.8968 2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0.6492 2.8076 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0289 -2.0749 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8983 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0555 0.5372 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5338 -0.8258 0.0000 O 0 0 0 0 0 0 0 0 0 4.4231 3.3885 0.0000 C 0 0 0 0 0 0 0 0 0 3.4664 3.6695 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1822 2.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0.6379 3.8061 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8983 -1.5700 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5338 -2.9330 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6871 -2.9862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7449 -2.0369 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7616 -3.8061 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5650 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4231 -2.0369 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5650 -0.5752 0.0000 O 0 0 0 0 0 0 0 0 0 3.5537 -1.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0.6379 -1.0801 0.0000 H 0 0 0 0 0 0 0 0 0 -0.1822 -2.4546 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 6 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 6 0 0 0 9 17 1 6 0 0 0 10 18 1 6 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 1 0 0 0 14 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 6 0 0 0 21 29 1 0 0 0 0 23 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 25 33 2 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 6 0 0 0 34 37 1 6 0 0 0 35 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 4 5 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 15 19 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 4 42 1 6 0 0 0 6 43 1 6 0 0 0 19 44 1 6 0 0 0 > C30H38O11 > 574.63 > 58812-37-6 > TOOSENDANIN $$$$ -- StrEd -- 26 27 0 0 0 0 0 0 0 0 0 0.4658 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0.4658 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 1.3254 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3935 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 1.3254 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3935 -1.4768 0.0000 O 0 0 0 0 0 0 0 0 0 2.1848 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 1.3254 1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2801 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3935 1.5311 0.0000 O 0 0 0 0 0 0 0 0 0 2.1848 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2440 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 3.0443 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1666 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 3.0443 -1.4768 0.0000 O 0 0 0 0 0 0 0 0 0 3.9037 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0532 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 4.7497 0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0532 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9172 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 4.7497 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 5.6361 0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9172 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7767 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7767 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6361 -1.5040 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 7 11 1 0 0 0 0 24 25 2 0 0 0 0 > C21H22O5 > 354.4 > 6754-58-1 > XANTHOHUMOL $$$$ -- StrEd -- 23 24 0 0 1 0 0 0 0 0 0 -0.8670 1.2186 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8670 0.2067 0.0000 C 0 0 1 0 0 0 0 0 0 0.0026 1.7072 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7206 1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2374 2.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0.0026 -0.2765 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7206 -0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0.8724 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0.5234 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5261 2.6467 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5796 1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0.8724 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0.0026 -1.2724 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5796 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2736 -1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2777 -1.2482 0.0000 C 0 0 0 0 0 0 0 0 0 1.7179 1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 1.4334 2.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0.8482 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 2.5796 1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 1.6856 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0.8401 -2.6467 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8670 -0.8670 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 13 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 8 12 2 0 0 0 0 11 14 1 0 0 0 0 2 23 1 6 0 0 0 > C17H24O5 > 308.375 > CINNAMODIAL $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0 0 -1.7355 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7355 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8825 -2.2402 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5883 -2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8825 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5883 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0018 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4412 -1.7353 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0018 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8825 0.7746 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4412 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5883 0.7746 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3219 -2.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0.8545 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0.8545 0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 1.7075 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 1.7075 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 2.5604 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 2.5604 0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 1.7075 2.2680 0.0000 O 0 0 0 0 0 0 0 0 0 3.4412 1.2794 0.0000 O 0 0 0 0 0 0 0 0 0 4.3219 0.7746 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 18 19 2 0 0 0 0 > C16H12O6 > 300.268 > 2284-31-3 > PRATENSEIN $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -1.8013 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4946 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1321 -0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7801 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5158 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1533 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0868 -1.1614 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4493 0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0.1534 0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 1.1321 0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 1.8014 -0.1129 0.0000 O 0 0 0 0 0 0 0 0 0 2.7801 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 3.4493 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 9 2 0 0 0 0 > C10H12O3 > 180.203 > 146781-28-4 > 4-ETHOXYMETHYL-BENZOIC ACID $$$$ -- StrEd -- 27 31 0 0 0 0 0 0 0 0 0 -0.2403 0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0.3581 1.4737 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1092 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5077 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0.5267 0.0923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1575 2.3075 0.0000 C 0 0 0 0 0 0 0 0 0 1.3574 1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1092 2.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9590 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0.1767 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5070 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0.3581 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 1.4912 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0.2753 3.1573 0.0000 C 0 0 0 0 0 0 0 0 0 1.8413 2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9590 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8088 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0748 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7903 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 1.0933 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 2.2741 -0.2927 0.0000 C 0 0 0 0 0 0 0 0 0 1.2747 3.2242 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8088 2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0741 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 2.0768 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3256 -3.2242 0.0000 O 0 0 0 0 0 0 0 0 0 2.8088 -1.9414 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 6 8 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 19 24 2 0 0 0 0 21 25 1 0 0 0 0 > C25H18O2 > 350.42 > 3236-71-3 > 4,4'-(9-FLUORENYLIDENE)DIPHENOL $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0 0 0.8893 -0.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0.0263 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 1.7525 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0.8893 -0.9967 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8501 -0.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0.0263 1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 1.7525 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 1.7657 -1.4874 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7308 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0.8763 1.9913 0.0000 C 0 0 0 0 0 0 0 0 0 2.5894 2.0044 0.0000 C 0 0 0 0 0 0 0 0 0 1.7657 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5938 -0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 2.5894 2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 2.6419 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0.9157 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4700 0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5938 -1.0230 0.0000 C 0 0 0 0 0 0 0 0 0 3.4569 3.5291 0.0000 C 0 0 0 0 0 0 0 0 0 2.6419 -3.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0.9157 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3201 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4438 -1.5533 0.0000 C 0 0 0 0 0 0 0 0 0 4.3332 3.0385 0.0000 O 0 0 0 0 0 0 0 0 0 3.4569 4.5062 0.0000 O 0 0 0 0 0 0 0 0 0 1.7920 -4.5062 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3332 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 20 26 2 0 0 0 0 22 27 1 0 0 0 0 7 10 2 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 > C23H20O4 > 360.41 > 3,4-DIBENZYLOXYCINNAMIC ACID $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0 0 1.7200 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0.8463 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 2.5938 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 1.7200 -0.2424 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0276 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0.8463 2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 2.5938 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 2.5938 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8903 1.2555 0.0000 C 0 0 0 0 0 0 0 0 0 1.6979 2.7865 0.0000 C 0 0 0 0 0 0 0 0 0 3.4565 2.7865 0.0000 C 0 0 0 0 0 0 0 0 0 2.5828 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8044 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 3.4639 3.7668 0.0000 O 0 0 0 0 0 0 0 0 0 3.4749 -2.2359 0.0000 C 0 0 0 0 0 0 0 0 0 1.7200 -2.2469 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8044 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6341 1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 3.4749 -3.2492 0.0000 C 0 0 0 0 0 0 0 0 0 1.7200 -3.2492 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6341 -0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4749 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 2.5828 -3.7668 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4749 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 21 24 2 0 0 0 0 7 10 2 0 0 0 0 20 23 2 0 0 0 0 22 24 1 0 0 0 0 > C21H20O3 > 320.39 > 3,4-DIBENZYLOXYBENZYL ALCOHOL $$$$ -- StrEd -- 12 11 0 0 0 0 0 0 0 0 0 -0.2500 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0.2500 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2500 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 1.2500 0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 1.2500 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7501 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7501 0.3659 0.0000 O 0 0 0 0 0 0 0 0 0 1.7501 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7501 -1.3661 0.0000 N 0 0 0 0 0 0 0 0 0 2.7501 -0.5002 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.0001 1.3661 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 1 0 0 0 0 > C8H9Cl2NO > 206.071 > 5467-71-0 > 2-AMINO-4'-CHLOROACETOPHENONE HYDROCHLORIDE $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 0.4996 -0.7104 0.0000 C 0 0 1 0 0 0 0 0 0 0.5044 0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1649 -1.5434 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4129 -0.9391 0.0000 C 0 0 0 0 0 0 0 0 0 1.4435 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4058 0.6573 0.0000 C 0 0 2 0 0 0 0 0 0 -1.0703 -1.1799 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2725 -0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 2.2044 -0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0848 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2798 0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3817 1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0551 -1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 2.0286 0.5730 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2341 2.1815 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1056 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1305 -2.1815 0.0000 H 0 0 0 0 0 0 0 0 0 -2.2044 -0.2528 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 7 17 1 1 0 0 0 8 18 1 6 0 0 0 > C14H24O2 > 224.343 > 1,3-ADAMANTANEDIETHANOL $$$$ -- StrEd -- 16 18 0 0 1 0 0 0 0 0 0 -0.9463 -0.2730 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7217 0.1743 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0907 0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9463 -1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1163 0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 -2.4971 -0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0907 1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0.7765 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7217 -0.7204 0.0000 C 0 0 1 0 0 0 0 0 0 -2.4971 -1.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0.7765 1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 1.6437 0.2202 0.0000 N 0 0 0 0 0 0 0 0 0 1.6437 1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 2.4971 1.7159 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.9899 0.8603 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7217 -1.7229 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 2 15 1 6 0 0 0 9 16 1 1 0 0 0 > C11H13ClN2 > 208.69 > (+)-EPIBATIDINE $$$$ -- StrEd -- 35 39 0 0 1 0 0 0 0 0 0 1.4858 0.0564 0.0000 C 0 0 2 0 0 0 0 0 0 0.5228 -0.2445 0.0000 C 0 0 2 0 0 0 0 0 0 2.0500 -0.6883 0.0000 C 0 0 2 0 0 0 0 0 0 1.8507 0.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0.5228 -1.2414 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3198 0.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0.5228 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 1.4858 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 3.0393 -0.6432 0.0000 O 0 0 0 0 0 0 0 0 0 2.8286 1.1097 0.0000 C 0 0 0 0 0 0 0 0 0 1.2300 1.7604 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3123 -1.6965 0.0000 C 0 0 1 0 0 0 0 0 0 0.5228 -2.3397 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1436 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 3.5696 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 3.2048 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 1.5949 2.6933 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1549 -1.2075 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3123 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 4.5664 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 3.1145 -2.3509 0.0000 O 0 0 0 0 0 0 0 0 0 2.5842 2.8361 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0275 -1.6965 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1323 -3.1935 0.0000 C 0 0 0 0 0 0 0 0 0 2.9264 3.7690 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0387 -2.7046 0.0000 C 0 0 2 0 0 0 0 0 0 -2.8814 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0387 -0.6432 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8474 -3.2161 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7240 -1.7078 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7240 -2.7272 0.0000 C 0 0 2 0 0 0 0 0 0 -4.5664 -3.2387 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3123 -0.6883 0.0000 H 0 0 0 0 0 0 0 0 0 -1.1436 -2.3171 0.0000 H 0 0 0 0 0 0 0 0 0 -2.0387 -3.7690 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 1 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 5 8 1 0 0 0 0 14 18 1 0 0 0 0 17 22 1 0 0 0 0 24 26 1 0 0 0 0 30 31 1 0 0 0 0 12 33 1 1 0 0 0 18 34 1 6 0 0 0 26 35 1 1 0 0 0 > C26H36O6 > 444.57 > 471-95-4 > BUFOTALIN $$$$ -- StrEd -- 18 19 0 0 0 0 0 0 0 0 0 0.8860 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.0097 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 1.7695 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0.8739 -1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8739 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.0217 1.5227 0.0000 O 0 0 0 0 0 0 0 0 0 2.6459 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 1.7815 1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 1.7503 -1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0097 -1.5252 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8860 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7503 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 2.6338 -1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7695 -1.5059 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2721 -1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6338 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7383 1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6459 -0.9882 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 9 13 1 0 0 0 0 16 18 1 0 0 0 0 > C17H18O > 238.329 > 2,2',6,6'-TETRAMETHYLBENZOPHENONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.0012 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0325 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0301 1.6767 0.0000 N 0 3 0 0 0 0 0 0 0 -0.8775 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0.8799 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0.8462 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9063 -0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9063 2.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0.8510 2.1727 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7537 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 1.7537 0.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0.8462 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9063 -1.6889 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0325 -2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 > C9H11NO4 > 197.191 > 5428-02-4 > 2-NITRO-2-PHENYL-1,3-PROPANEDIOL $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.2335 0.1264 0.0000 C 0 0 1 0 0 0 0 0 0 0.3394 1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9122 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 1.1985 -0.2563 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4597 -0.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0.5295 0.7087 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6258 0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 1.4489 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1372 -1.6282 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4489 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 1.0084 1.5079 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 > C10H18O > 154.252 > 470-67-7 > 1,4-CINEOLE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.4971 -0.2022 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4972 -0.2022 0.0000 C 0 0 1 0 0 0 0 0 0 0.4971 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 1.2097 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4972 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2073 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 1.9199 1.2061 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9199 1.2061 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 4 7 3 0 0 0 0 6 8 3 0 0 0 0 3 5 1 0 0 0 0 > C6H6N2 > 106.127 > 3211-20-9 > TRANS-CYCLOBUTANE-1,2-DICARBONITRILE $$$$ -- StrEd -- 53 55 0 0 1 0 0 0 0 0 0 2.1422 3.6182 0.0000 C 0 0 2 0 0 0 0 0 0 2.1370 2.6707 0.0000 C 0 0 2 0 0 0 0 0 0 2.9700 4.0919 0.0000 C 0 0 0 0 0 0 0 0 0 1.3405 4.0815 0.0000 C 0 0 0 0 0 0 0 0 0 2.1422 4.5916 0.0000 C 0 0 2 0 0 0 0 0 0 1.3146 2.1918 0.0000 C 0 0 1 0 0 0 0 0 0 2.9491 2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 3.7717 3.6231 0.0000 C 0 0 2 0 0 0 0 0 0 0.5128 3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 3.7770 4.6020 0.0000 C 0 0 0 0 0 0 0 0 0 1.4394 5.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0.5077 2.6655 0.0000 C 0 0 2 0 0 0 0 0 0 1.3093 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 2.2673 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 3.7665 2.6758 0.0000 C 0 0 0 0 0 0 0 0 0 4.4902 5.3047 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2993 2.1813 0.0000 C 0 0 1 0 0 0 0 0 0 0.4815 0.7601 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3046 1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1844 2.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0.4815 -0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0433 2.2230 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2000 3.7587 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3827 -0.7445 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3877 -1.7544 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2624 -0.2395 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2677 -2.2593 0.0000 C 0 0 2 0 0 0 0 0 0 0.4763 -2.2593 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1422 -0.7393 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1422 -1.7492 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2677 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0.4763 -3.2745 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0168 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0168 -2.2543 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1473 -3.7795 0.0000 S 0 0 0 0 0 0 0 0 0 1.3561 -3.7846 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3877 -3.7795 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0117 0.7652 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8966 -1.7492 0.0000 S 0 0 0 0 0 0 0 0 0 -1.5851 -4.6229 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7097 -2.9362 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0221 -4.2846 0.0000 O 0 5 0 0 0 0 0 0 0 1.3510 -4.8000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4017 -2.6290 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3917 -0.8747 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7713 -1.2390 0.0000 O 0 5 0 0 0 0 0 0 0 0.4710 -5.2996 0.0000 C 0 0 0 0 0 0 0 0 0 2.2255 -5.3047 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8033 -5.2475 0.0000 K 0 3 0 0 0 0 0 0 0 -4.5109 0.2291 0.0000 K 0 3 0 0 0 0 0 0 0 1.4031 3.1131 0.0000 H 0 0 0 0 0 0 0 0 0 4.7713 3.6182 0.0000 H 0 0 0 0 0 0 0 0 0 -0.3358 3.1756 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 1 0 0 0 7 15 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 1 0 0 0 18 21 1 6 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 24 21 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 6 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 1 0 0 0 28 32 1 0 0 0 0 29 33 1 1 0 0 0 30 34 1 6 0 0 0 35 31 1 0 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 2 0 0 0 0 35 41 2 0 0 0 0 35 42 1 0 0 0 0 43 36 1 0 0 0 0 39 44 2 0 0 0 0 39 45 2 0 0 0 0 39 46 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 18 19 1 0 0 0 0 29 30 1 0 0 0 0 2 51 1 6 0 0 0 8 52 1 1 0 0 0 12 53 1 6 0 0 0 > C30H44K2O16S2 > 803 > 17754-44-8 > ATRACTYLOSIDE POTASSIUM $$$$ -- StrEd -- 29 32 0 0 1 0 0 0 0 0 0 -1.3005 -0.0586 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3464 0.2494 0.0000 C 0 0 1 0 0 0 0 0 0 -2.2510 -0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7114 -0.8686 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8862 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3464 1.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0.5172 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2510 -1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1145 0.1323 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3005 -1.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0.2896 -0.8686 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3005 1.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0.5172 1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 1.3840 0.2494 0.0000 C 0 0 1 0 0 0 0 0 0 -3.1145 -1.8694 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9815 -0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 1.3840 1.2501 0.0000 C 0 0 1 0 0 0 0 0 0 2.2510 -0.2493 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9815 -1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 2.2510 1.7489 0.0000 C 0 0 0 0 0 0 0 0 0 3.1145 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 2.2510 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 2.2510 2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 3.9815 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 3.1145 1.2501 0.0000 O 0 0 0 0 0 0 0 0 0 1.3840 -1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 3.9815 -1.2503 0.0000 C 0 0 0 0 0 0 0 0 0 1.3840 -2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0.5138 0.7581 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 1 5 1 0 0 0 0 6 2 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 1 0 0 0 15 19 2 0 0 0 0 17 20 1 6 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 2 29 1 6 0 0 0 > C22H28N2O4 > 384.48 > 76-66-4 > RHYNCHOPHYLLINE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.8652 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7292 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8652 -0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5956 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7292 1.7581 0.0000 N 0 3 0 0 0 0 0 0 0 -1.7292 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0.8652 0.2154 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5956 -0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5956 2.2443 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8652 2.2443 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7292 -2.2443 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7317 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 2.5956 0.2154 0.0000 O 0 0 0 0 0 0 0 0 0 1.7317 1.7316 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 9 2 0 0 0 0 > C9H6ClNO4 > 227.604 > 20357-28-2 > 5-CHLORO-2-NITROCINNAMIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0181 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0181 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0.8606 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7274 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 1.5095 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8776 -1.5095 0.0000 C 0 0 0 0 0 0 0 0 0 1.7465 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7274 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 2.5868 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 1.7465 -0.9847 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5868 -1.4902 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 7 9 2 0 0 0 0 > C9H8Cl2O > 203.067 > 93457-07-9 > 2,4-DICHLOROPHENYLACETONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.0181 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0181 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0.8609 1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8802 1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8802 -0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 1.7520 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7303 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8802 -1.7749 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7303 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 2.5926 1.2764 0.0000 C 0 0 0 0 0 0 0 0 0 1.7520 -0.2529 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5829 1.2571 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7496 -2.2614 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5926 2.2614 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 7 9 1 0 0 0 0 > C11H14O3 > 194.23 > 18917-77-6 > (3,5-DIMETHOXYPHENYL)ACETONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4164 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4428 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0.4164 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 1.2947 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2947 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4428 1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4428 -1.5089 0.0000 C 0 0 0 0 0 0 0 0 0 2.1803 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2947 -0.9939 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1442 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 3.0226 0.5439 0.0000 C 0 0 0 0 0 0 0 0 0 2.1803 -0.9843 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1539 -1.4896 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0226 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 7 9 2 0 0 0 0 > C12H16O2 > 192.258 > 2,3-DIMETHYL-4-METHOXYPHENYLACETONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0180 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0180 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8798 0.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0.8606 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8798 -1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7296 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 1.7490 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7296 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 2.5915 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 1.7490 -0.5007 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5915 -1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 > C9H10O2 > 150.177 > 770-39-8 > 4-HYDROXYPHENYLACETONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.8548 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7206 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8548 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0.0392 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5894 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7206 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0.9078 0.0420 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5894 -0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 1.7737 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4553 -1.4496 0.0000 O 0 0 0 0 0 0 0 0 0 2.6145 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 1.7737 1.5307 0.0000 O 0 0 0 0 0 0 0 0 0 2.6284 -1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 3.4553 -1.5307 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 8 2 0 0 0 0 > C11H12O3 > 192.214 > 17041-46-2 > ETHYL COUMARATE $$$$ -- StrEd -- 33 34 0 0 1 0 0 0 0 0 0 0.5194 -0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0682 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 1.4706 -0.6512 0.0000 N 0 0 0 0 0 0 0 0 0 0.2103 -1.9115 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0685 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0.5194 0.6579 0.0000 N 0 0 0 0 0 0 0 0 0 1.4706 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 2.3365 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0.8794 -2.6546 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5685 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5685 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 2.3365 0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 3.2028 -0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0.5703 -3.6057 0.0000 N 0 0 0 0 0 0 0 0 0 1.8576 -2.4465 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5684 -1.0171 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5684 0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 3.2028 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 4.0687 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 1.2397 -4.3488 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4075 -3.8134 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0684 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0687 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4328 2.8489 0.0000 C 0 0 1 0 0 0 0 0 0 0.4331 3.3489 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2990 3.3489 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4328 1.8490 0.0000 O 0 0 0 0 0 0 0 0 0 1.2990 2.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0.4331 4.3488 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1650 2.8489 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2990 4.3488 0.0000 O 0 0 0 0 0 0 0 0 0 2.1653 3.3489 0.0000 O 0 0 0 0 0 0 0 0 0 1.2990 1.8490 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 14 9 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 25 29 1 6 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 28 32 1 0 0 0 0 28 33 2 0 0 0 0 6 7 2 0 0 0 0 13 18 1 0 0 0 0 17 22 2 0 0 0 0 > C23H27N3O7 > 457.48 > 99294-93-6 > ZOLPIDEM TARTRATE $$$$ -- StrEd -- 19 21 0 0 1 0 0 0 0 0 0 0.3431 -1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6710 -0.9378 0.0000 C 0 0 1 0 0 0 0 0 0 0.8616 -0.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0.7523 -2.4833 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7600 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3649 -1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0878 -1.8428 0.0000 N 0 0 0 0 0 0 0 0 0 0.4727 -0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 1.8173 -0.9150 0.0000 N 0 0 0 0 0 0 0 0 0 1.6928 -2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3864 0.1067 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9277 1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1808 -0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 2.2240 -1.7843 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6775 -0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1601 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1670 -0.9303 0.0000 C 0 0 0 0 0 0 0 0 0 3.1670 -1.8707 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0001 0.8057 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 8 11 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 11 19 1 6 0 0 0 > C15H18N2O > 242.321 > (-)-HUPERZINE A $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.0012 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.8245 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -0.9508 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8197 0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0.8245 1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 1.6502 -0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8197 -1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0.8268 -1.4251 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6453 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 2.4687 1.4251 0.0000 C 0 0 0 0 0 0 0 0 0 2.4687 0.4767 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6430 -0.9533 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4687 0.4718 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 > C9H6ClNO2 > 195.605 > 86176-56-9 > 4-CHLORO-2-(ISOXAZOL-5-YL)PHENOL $$$$ -- StrEd -- 28 33 0 0 1 0 0 0 0 0 0 -0.9698 -0.4568 0.0000 C 0 0 1 0 0 0 0 0 0 0.0019 -0.7612 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9698 0.5401 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5208 -1.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0.0019 -1.7837 0.0000 C 0 0 2 0 0 0 0 0 0 0.5818 0.0689 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8254 1.0658 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0561 0.8446 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9698 -2.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0.8863 -2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7710 2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7098 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 1.7710 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0.8863 -3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6011 2.6139 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5401 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 2.6556 -2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 1.7710 -3.7776 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4858 2.1716 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7679 3.6108 0.0000 O 0 0 0 0 0 0 0 0 0 2.6556 -3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 3.5982 -1.9795 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1782 2.8929 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7612 3.7776 0.0000 C 0 0 0 0 0 0 0 0 0 3.5982 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 4.1782 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9088 -0.1812 0.0000 H 0 0 0 0 0 0 0 0 0 0.9698 -1.0658 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 1 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 16 19 2 0 0 0 0 18 21 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 1 27 1 1 0 0 0 2 28 1 1 0 0 0 > C20H18O6 > 354.36 > 607-80-7 > SESAMIN $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.4358 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4358 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0.4358 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3100 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0.4358 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3100 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 1.3100 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0.4358 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1816 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 1.3100 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0.4358 -1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1816 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 2.1816 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 10 2 0 0 0 0 9 12 1 0 0 0 0 > C13H14 > 170.254 > 2717-42-2 > 1,2,4-TRIMETHYLNAPHTHALENE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4321 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2941 -0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0.4321 -0.2419 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 -1.7515 0.0000 N 0 3 0 0 0 0 0 0 0 -1.2941 0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1849 -0.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0.4321 0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0.4321 -2.2378 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2941 -2.2378 0.0000 O 0 5 0 0 0 0 0 0 0 -0.4321 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1849 -1.7515 0.0000 Br 0 0 0 0 0 0 0 0 0 1.3205 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 2.1849 0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 1.3205 2.2378 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 10 1 0 0 0 0 > C8H6BrNO4 > 260.044 > 55715-03-2 > 4-(BROMOMETHYL)-3-NITROBENZOIC ACID $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0 0 -0.8451 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0.0578 0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9775 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6180 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0.8282 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0.1902 1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2071 -1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0826 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5040 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4856 1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0.6983 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 1.7335 -0.0433 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5826 1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 2.5040 -0.6404 0.0000 O 0 0 0 0 0 0 0 0 0 1.8636 0.9221 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 > C13H10O2 > 198.221 > 55720-22-4 > 5-ACENAPHTHENECARBOXYLIC ACID $$$$ -- StrEd -- 49 54 0 0 1 0 0 0 0 0 0 2.2001 -1.3317 0.0000 C 0 0 1 0 0 0 0 0 0 2.9783 -0.8458 0.0000 C 0 0 1 0 0 0 0 0 0 1.2867 -0.8458 0.0000 C 0 0 1 0 0 0 0 0 0 2.1910 -2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 2.2001 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 2.9873 0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 3.8916 -1.3182 0.0000 C 0 0 0 0 0 0 0 0 0 2.9783 -1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0.4633 -1.3542 0.0000 C 0 0 2 0 0 0 0 0 0 1.2867 0.1485 0.0000 C 0 0 0 0 0 0 0 0 0 1.2867 -2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 3.8555 0.6433 0.0000 C 0 0 1 0 0 0 0 0 0 2.1326 0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 4.7600 -0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0.4633 -2.3441 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4274 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0.4633 -0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0.4408 0.6433 0.0000 O 0 0 0 0 0 0 0 0 0 4.7600 0.1709 0.0000 C 0 0 1 0 0 0 0 0 0 3.8691 1.6376 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4274 -2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2957 -1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 5.6057 0.6748 0.0000 C 0 0 0 0 0 0 0 0 0 4.7600 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 4.7150 2.1416 0.0000 C 0 0 2 0 0 0 0 0 0 -1.2957 -2.3351 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0089 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8008 -3.7792 0.0000 C 0 0 0 0 0 0 0 0 0 5.6057 1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 4.3864 3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 5.0884 3.0998 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1639 -2.8073 0.0000 O 0 0 0 0 0 0 0 0 0 5.0748 3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 3.4194 3.3607 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0098 -2.2901 0.0000 C 0 0 2 0 0 0 0 0 0 -3.0098 -1.2867 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8780 -2.7760 0.0000 C 0 0 1 0 0 0 0 0 0 -3.8241 -0.7785 0.0000 C 0 0 1 0 0 0 0 0 0 -4.7239 -2.2451 0.0000 C 0 0 2 0 0 0 0 0 0 -3.9007 -3.7657 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7375 -1.2642 0.0000 C 0 0 2 0 0 0 0 0 0 -3.8016 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6057 -2.7175 0.0000 O 0 0 0 0 0 0 0 0 0 -5.5472 -0.7423 0.0000 O 0 0 0 0 0 0 0 0 0 -4.6925 0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8748 0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 1.2867 -1.8626 0.0000 H 0 0 0 0 0 0 0 0 0 3.8555 -0.3149 0.0000 H 0 0 0 0 0 0 0 0 0 0.4633 -3.2707 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 10 18 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 1 0 0 0 25 31 1 0 0 0 0 26 32 1 1 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 35 32 1 1 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 6 0 0 0 38 41 1 0 0 0 0 38 42 1 1 0 0 0 39 43 1 1 0 0 0 41 44 1 6 0 0 0 42 45 1 0 0 0 0 42 46 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 14 19 1 0 0 0 0 22 26 1 0 0 0 0 25 29 1 0 0 0 0 39 41 1 0 0 0 0 3 47 1 6 0 0 0 12 48 1 1 0 0 0 15 49 1 6 0 0 0 > C36H54O10 > 646.82 > 34096-83-8 > GLYCYRRHETIC ACID 3-O-GLUCURONIDE $$$$ -- StrEd -- 21 23 0 0 1 0 0 0 0 0 0 -1.7722 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7722 -0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8904 -1.7175 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6261 -1.7175 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8904 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6261 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0196 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8904 -2.7283 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4968 -1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6261 -2.7283 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0196 -0.2394 0.0000 C 0 0 1 0 0 0 0 0 0 -3.4968 -0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0.8231 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 1.7050 -0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0.8231 1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 2.5756 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 1.7050 1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 2.5756 1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 3.4855 -0.2114 0.0000 O 0 0 0 0 0 0 0 0 0 3.4855 1.7091 0.0000 O 0 0 0 0 0 0 0 0 0 3.4968 2.7283 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 6 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 17 18 2 0 0 0 0 > C16H14O5 > 286.284 > 21499-23-0 > (+)-PHYLLODULCIN $$$$ -- StrEd -- 32 37 0 0 1 0 0 0 0 0 0 1.3882 -1.3977 0.0000 C 0 0 2 0 0 0 0 0 0 1.3882 -0.3833 0.0000 C 0 0 1 0 0 0 0 0 0 2.3341 -1.6991 0.0000 C 0 0 2 0 0 0 0 0 0 0.5071 -1.9013 0.0000 C 0 0 1 0 0 0 0 0 0 1.5294 -2.2979 0.0000 O 0 0 0 0 0 0 0 0 0 2.3455 -0.0514 0.0000 C 0 0 2 0 0 0 0 0 0 0.5071 0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 1.3882 0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 2.9405 -0.8753 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3738 -1.3977 0.0000 C 0 0 2 0 0 0 0 0 0 0.5071 -2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 2.6391 0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3738 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2549 -1.9013 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3738 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 3.6040 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 1.9565 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2549 -2.9309 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1397 -1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2549 -0.8867 0.0000 C 0 0 0 0 0 0 0 0 0 3.8902 2.0920 0.0000 C 0 0 0 0 0 0 0 0 0 2.2196 2.6221 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1397 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0283 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 3.1884 2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0283 -2.9309 0.0000 C 0 0 2 0 0 0 0 0 0 3.4362 3.8234 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8902 -3.4268 0.0000 O 0 0 0 0 0 0 0 0 0 3.2341 -2.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0.5071 -1.0355 0.0000 H 0 0 0 0 0 0 0 0 0 -0.3738 -2.2864 0.0000 H 0 0 0 0 0 0 0 0 0 -1.2549 -3.8234 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 1 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 1 0 0 0 3 5 1 0 0 0 0 6 9 1 1 0 0 0 10 13 1 0 0 0 0 15 18 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 3 29 1 6 0 0 0 4 30 1 1 0 0 0 10 31 1 6 0 0 0 18 32 1 1 0 0 0 > C24H32O4 > 384.52 > 465-39-4 > RESIBUFOGENIN $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.1048 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7570 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0.1048 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 1.0580 -0.0458 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6332 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7570 -1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 1.0580 1.5598 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7570 1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 1.6332 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6332 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0.1048 -1.7428 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6332 -1.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0.9785 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 11 13 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 > C10H9NO2 > 175.187 > 93247-78-0 > METHYL INDOLE-7-CARBOXYLATE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > DIHYDROSOLASODINE TETROSIDE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.4358 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0.4358 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 1.3100 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4358 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 1.3100 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4358 0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 2.1816 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 1.3100 -1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3100 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 2.1816 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 1.3100 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3100 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1816 -0.9921 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 9 13 1 0 0 0 0 7 10 2 0 0 0 0 9 12 1 0 0 0 0 > C13H14 > 170.254 > 2131-42-2 > 1,4,6-TRIMETHYLNAPHTHALENE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 0.0000 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8718 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0.8718 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8718 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7435 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0.8718 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 1.7435 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0.8718 1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8718 1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7435 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6152 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 1.7435 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 2.6152 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6152 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 12 16 2 0 0 0 0 7 11 2 0 0 0 0 9 14 1 0 0 0 0 13 16 1 0 0 0 0 > C16H14 > 206.287 > 22349-59-3 > 1,4-DIMETHYLPHENANTHRENE $$$$ -- StrEd -- 26 30 0 0 1 0 0 0 0 0 0 -0.3729 -0.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0.6407 -0.2473 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9621 0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6737 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 1.2383 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0.9498 -1.1826 0.0000 C 0 0 2 0 0 0 0 0 0 -1.9470 0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0.1340 -1.7719 0.0000 O 0 0 0 0 0 0 0 0 0 2.1820 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 1.8935 -1.4710 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5527 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3345 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 2.6187 -0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 2.7670 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5539 1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3480 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 3.6119 -0.6265 0.0000 C 0 0 0 0 0 0 0 0 0 3.8014 1.0921 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9455 0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3329 1.7719 0.0000 O 0 0 0 0 0 0 0 0 0 4.1806 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 4.2093 -1.4422 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9592 0.2885 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1570 1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 5.1570 -0.1277 0.0000 O 0 0 0 0 0 0 0 0 0 5.1570 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 6 0 0 0 1 4 1 0 0 0 0 2 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 1 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 6 8 1 0 0 0 0 16 19 2 0 0 0 0 18 21 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 > C20H20O6 > 356.38 > 18423-69-3 > CUBEBIN $$$$ -- StrEd -- 40 44 0 0 1 0 0 0 0 0 0 -1.7826 -0.5967 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9168 -0.1035 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7826 -1.5794 0.0000 C 0 0 2 0 0 0 0 0 0 -2.6449 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7826 0.3858 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0508 -0.5967 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9168 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6449 -2.0725 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9168 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5107 -0.5967 0.0000 C 0 0 1 0 0 0 0 0 0 0.8113 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0508 -1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0.7812 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0508 1.3723 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5107 -1.5794 0.0000 C 0 0 2 0 0 0 0 0 0 -3.0778 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1855 -3.0702 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3767 -0.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0.8113 0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 1.6773 -0.5967 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0508 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3767 -2.0725 0.0000 O 0 0 0 0 0 0 0 0 0 -4.0491 -3.2058 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5131 -3.8308 0.0000 O 0 0 0 0 0 0 0 0 0 1.6773 1.3723 0.0000 C 0 0 1 0 0 0 0 0 0 2.5432 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9016 2.8482 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5432 0.8792 0.0000 C 0 0 1 0 0 0 0 0 0 1.6773 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 3.4053 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 3.5107 0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 2.5432 2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 3.4053 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 4.3767 0.7586 0.0000 O 0 0 0 0 0 0 0 0 0 3.5107 -0.6870 0.0000 O 0 0 0 0 0 0 0 0 0 3.0778 3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 2.1252 3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9168 -1.0899 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7826 -2.5807 0.0000 H 0 0 0 0 0 0 0 0 0 1.6773 0.4763 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 1 0 0 0 10 18 1 1 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 14 21 1 6 0 0 0 15 22 1 1 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 1 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 14 19 1 0 0 0 0 26 28 1 0 0 0 0 32 33 1 0 0 0 0 2 38 1 6 0 0 0 3 39 1 6 0 0 0 25 40 1 1 0 0 0 > C30H45ClO6 > 537.14 > 2469-34-3 > SENEGENIN $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4273 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0.4273 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4346 -1.5024 0.0000 N 0 0 0 0 0 0 0 0 0 1.2918 -1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4346 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2990 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 2.1634 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2990 0.0024 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4346 1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1634 -1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 8 1 0 0 0 0 > C5H6N2O3 > 142.114 > 29458-38-6 > 6-METHOXYURACIL $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0 0 -0.4750 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4753 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0.0106 1.7367 0.0000 N 0 0 0 0 0 0 0 0 0 0.0106 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9795 0.0358 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9689 1.7473 0.0000 N 0 3 0 0 0 0 0 0 0 0.9898 1.7367 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4644 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4647 -0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4753 2.6149 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9612 1.7684 0.0000 O 0 5 0 0 0 0 0 0 0 1.4964 0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 1.4858 2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9689 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 2.4968 0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 2.4861 2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4541 -2.6149 0.0000 F 0 0 0 0 0 0 0 0 0 -2.4651 -2.6149 0.0000 F 0 0 0 0 0 0 0 0 0 -2.9904 -1.7392 0.0000 F 0 0 0 0 0 0 0 0 0 2.9904 1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 8 9 1 0 0 0 0 16 20 1 0 0 0 0 > C13H9F3N2O2 > 282.222 > N-PHENYL-2-NITRO-4-TRIFLUOROMETHYL-PHENYLAMINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0036 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0.8679 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8654 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0.8679 -1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 1.7321 0.2491 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8654 -1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0.8583 1.7514 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8678 1.7490 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0036 -1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7321 -1.7514 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 10 2 0 0 0 0 > C7H4ClFO2 > 174.559 > 394-30-9 > 5-CHLORO-2-FLUOROBENZOIC ACID $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.4405 0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0.4188 0.7438 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4405 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3021 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0.4188 1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 1.2902 0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3021 -1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0.4188 -1.2541 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1615 0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 1.2902 2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 2.1615 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1615 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0.4188 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 2.1615 1.7522 0.0000 N 0 0 0 0 0 0 0 0 0 1.9593 -0.5102 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 > C11H17BrN2O > 273.173 > 10093-96-6 > 1-(2-METHOXYLPHENYL)-PIPERAZINE MONOHYDROBROMIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.8485 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0.8485 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0445 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 1.7174 0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0445 -1.5104 0.0000 C 0 0 0 0 0 0 0 0 0 1.7174 -1.5104 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8894 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 1.7295 1.5249 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8894 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7295 -1.5249 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H4BrFO > 203.011 > 59142-68-6 > 2-BROMO-4-FLUOROBENZALDEHYDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.7473 0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0.2491 0.0095 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2432 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2648 -0.8762 0.0000 N 0 3 0 0 0 0 0 0 0 0.7473 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7473 1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2397 0.8761 0.0000 I 0 0 0 0 0 0 0 0 0 -0.7690 -1.7426 0.0000 O 0 0 0 0 0 0 0 0 0 -2.2613 -0.8545 0.0000 O 0 5 0 0 0 0 0 0 0 0.2491 1.7426 0.0000 C 0 0 0 0 0 0 0 0 0 1.7414 0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 2.2179 -0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 2.2613 1.6992 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 10 1 0 0 0 0 > C7H4INO4 > 293.018 > 35674-27-2 > 4-IODO-3-NITROBENZOIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.7942 1.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0.2720 2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0.2575 0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 1.7425 1.2732 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7341 2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7148 0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 2.2310 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2443 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 1.7112 -0.3802 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2310 1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 2.1925 -1.2852 0.0000 N 0 0 0 0 0 0 0 0 0 0.7076 -0.3754 0.0000 O 0 0 0 0 0 0 0 0 0 1.6630 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 6 8 1 0 0 0 0 > C10H13NO2 > 179.219 > 2-(P-TOLYLOXY)-N-METHYLACETAMIDE $$$$ -- StrEd -- 24 25 0 0 0 0 0 0 0 0 0 0.9964 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0.4982 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 1.9893 0.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0.4982 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0.9964 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4982 1.7004 0.0000 F 0 0 0 0 0 0 0 0 0 2.5014 1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 2.5014 -0.0121 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4982 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 1.9893 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0.4982 3.4544 0.0000 F 0 0 0 0 0 0 0 0 0 3.5081 1.7004 0.0000 F 0 0 0 0 0 0 0 0 0 -0.9929 -0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 2.5014 3.4544 0.0000 F 0 0 0 0 0 0 0 0 0 -1.9893 -0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4982 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4979 -1.7004 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4979 0.0121 0.0000 F 0 0 0 0 0 0 0 0 0 -0.9929 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0.4982 -1.7004 0.0000 F 0 0 0 0 0 0 0 0 0 -1.9893 -2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5081 -1.7004 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4982 -3.4544 0.0000 F 0 0 0 0 0 0 0 0 0 -2.4979 -3.4544 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 7 10 2 0 0 0 0 19 21 1 0 0 0 0 > C14H2F10 > 360.15 > (E)-1,2-BIS(PERFLUOROPHENYL)ETHENE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.0072 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0.8210 -0.4418 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8088 -0.4418 0.0000 C 0 0 0 0 0 0 0 0 0 1.6347 0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8088 1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 1.6347 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6226 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8088 -1.4384 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6226 0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 2.4917 -0.4707 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4917 1.4384 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 1 0 0 0 0 5 7 1 0 0 0 0 8 11 2 0 0 0 0 > C9H6BrNO2 > 240.056 > 77395-10-9 > 5-BROMO-7-METHYL-1H-INDOLE-2,3-DIONE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 -0.0337 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8836 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8716 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0192 -1.4903 0.0000 Br 0 0 0 0 0 0 0 0 0 -0.8836 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7359 -0.5057 0.0000 F 0 0 0 0 0 0 0 0 0 0.8716 0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0337 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 1.7359 1.4783 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 > C6H3BrClF > 209.445 > 1996-30-1 > 2-BROMO-4-CHLORO-1-FLUOROBENZENE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.6379 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6379 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0.3129 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5022 1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0.3129 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5022 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0.8762 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3784 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 -1.7525 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3784 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 1.8777 -0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 2.3784 0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 2.3784 -0.9027 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 > C11H8O3 > 188.183 > 1133-72-8 > 2-ACETYL-1,3-INDANEDIONE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.0096 0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0.8497 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8714 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0096 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 1.7212 0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0.8497 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7308 0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8714 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 2.5926 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 1.7212 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7308 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5926 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 2.5926 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5926 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 8 11 2 0 0 0 0 10 13 2 0 0 0 0 > C14H14 > 182.265 > 3,4-DIMETHYLBIPHENYL $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.0000 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8643 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0.8642 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0.8642 -1.0027 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8643 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7286 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 1.7284 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 1.7284 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7286 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5927 1.0027 0.0000 O 0 0 0 0 0 0 0 0 0 2.5927 -1.0027 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 > C9H6O3 > 162.145 > 6093-68-1 > 6-HYDROXYCOUMARIN $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0324 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0.8993 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0.0324 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8728 0.9933 0.0000 C 0 0 0 0 0 0 0 0 0 1.7012 0.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0.8993 2.0069 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8608 -1.0342 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7277 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 2.5800 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7277 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8608 -2.0069 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.5800 1.0077 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 10 1 0 0 0 0 > C8H6BrIO2 > 340.94 > METHYL 3-BROMO-5-IODOBENZOATE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 0.0000 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0.8788 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8572 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0.8788 -1.7337 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8572 -1.7337 0.0000 C 0 0 0 0 0 0 0 0 0 1.7361 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0.8788 1.2522 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7433 -0.2288 0.0000 C 0 0 0 0 0 0 0 0 0 1.7361 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7433 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 1.7506 1.6663 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0144 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5933 0.2794 0.0000 C 0 0 0 0 0 0 0 0 0 2.5933 -1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 > C11H9NO3 > 203.197 > 2-HYDROXY-6-METHYL-4-QUINOLINECARBOXYLIC ACID $$$$ -- StrEd -- 30 33 0 0 1 0 0 0 0 0 0 0.3281 -0.4823 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6759 -0.4823 0.0000 C 0 0 2 0 0 0 0 0 0 0.6443 -1.4624 0.0000 C 0 0 2 0 0 0 0 0 0 0.6443 0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9881 0.5019 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9881 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 1.5731 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1738 -2.0277 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1738 1.0671 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9289 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 2.3162 -1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 1.7510 -2.7786 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1066 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6718 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 3.2886 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 2.6718 -3.1146 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0276 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6521 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 3.4663 -2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 4.0513 -0.8577 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8419 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1303 3.1580 0.0000 O 0 0 0 0 0 0 0 0 0 4.4069 -2.7786 0.0000 O 0 0 0 0 0 0 0 0 0 4.9801 -1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7825 1.8300 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3358 3.7430 0.0000 C 0 0 0 0 0 0 0 0 0 4.6046 -3.7430 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9801 2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 1.3241 -0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 -1.6680 -0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 6 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 6 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 16 19 1 0 0 0 0 18 21 2 0 0 0 0 1 29 1 6 0 0 0 2 30 1 6 0 0 0 > C22H26O6 > 386.44 > 526-06-7 > EUDESMINE $$$$ -- StrEd -- 30 32 0 0 1 0 0 0 0 0 0 -2.6208 1.7732 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7608 2.2707 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5099 2.2707 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6208 0.7634 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9105 1.7732 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3600 1.7732 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5099 0.2659 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7608 0.2659 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9105 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0699 2.2562 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3600 0.7634 0.0000 C 0 0 2 0 0 0 0 0 0 -5.2201 2.2707 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4856 -0.7296 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0361 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 0.8285 1.7587 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2201 0.2659 0.0000 O 0 0 0 0 0 0 0 0 0 -5.9883 1.6282 0.0000 O 0 0 0 0 0 0 0 0 0 0.8285 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 1.6548 0.2561 0.0000 C 0 0 0 0 0 0 0 0 0 1.6644 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 3.3892 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 2.5292 -2.2707 0.0000 O 0 0 0 0 0 0 0 0 0 4.2636 -1.2416 0.0000 C 0 0 0 0 0 0 0 0 0 3.3892 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 5.1380 -0.7439 0.0000 C 0 0 0 0 0 0 0 0 0 4.2636 -2.2465 0.0000 O 0 0 0 0 0 0 0 0 0 4.2393 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 5.1284 0.2659 0.0000 C 0 0 0 0 0 0 0 0 0 5.9883 0.7779 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 6 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 1 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 6 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 29 30 1 0 0 0 0 7 11 1 0 0 0 0 15 18 2 0 0 0 0 28 29 1 0 0 0 0 > C21H22O9 > 418.4 > ISOLIQUIRITIN $$$$ -- StrEd -- 27 29 0 0 0 0 0 0 0 0 0 1.3021 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0.4425 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 2.1619 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 1.3021 -1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4172 -0.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0.4425 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 3.0215 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 2.1619 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 2.1619 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2770 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4172 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 1.3306 1.0541 0.0000 O 0 0 0 0 0 0 0 0 0 3.0215 -1.9801 0.0000 C 0 0 0 0 0 0 0 0 0 3.8811 -0.5040 0.0000 O 0 0 0 0 0 0 0 0 0 3.0088 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2770 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1366 -0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4172 2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 3.8811 -2.4636 0.0000 O 0 0 0 0 0 0 0 0 0 3.0088 1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1366 1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9962 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 3.8684 2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 2.1492 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9962 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8811 -1.0129 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8811 1.0541 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 9 13 2 0 0 0 0 11 16 1 0 0 0 0 22 25 1 0 0 0 0 > C20H18O7 > 370.36 > NEOURALENOL $$$$ -- StrEd -- 32 36 0 0 1 0 0 0 0 0 0 0.2718 -0.1304 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4482 0.2818 0.0000 C 0 0 2 0 0 0 0 0 0 0.2718 -0.9472 0.0000 C 0 0 1 0 0 0 0 0 0 1.0018 0.2818 0.0000 C 0 0 1 0 0 0 0 0 0 2.5462 -1.0887 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1756 -0.1304 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4482 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4482 -1.3619 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1980 1.1310 0.0000 O 0 0 0 0 0 0 0 0 0 1.1110 -1.5033 0.0000 O 0 0 0 0 0 0 0 0 0 1.0018 1.1110 0.0000 C 0 0 2 0 0 0 0 0 0 1.7963 -0.1428 0.0000 O 0 0 0 0 0 0 0 0 0 2.5462 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 3.0700 -1.8411 0.0000 O 0 0 0 0 0 0 0 0 0 -1.1756 -0.9472 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8957 0.2818 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6126 0.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0.2718 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4482 -2.2110 0.0000 O 0 0 0 0 0 0 0 0 0 3.1147 1.9056 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8957 -1.3619 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6256 -0.1304 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9056 1.1532 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6256 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3426 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3619 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5263 1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1147 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5387 2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0.3587 0.7511 0.0000 H 0 0 0 0 0 0 0 0 0 1.5133 1.8609 0.0000 H 0 0 0 0 0 0 0 0 0 -1.1756 -1.7963 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 6 0 0 0 4 11 1 0 0 0 0 4 12 1 1 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 6 0 0 0 7 18 1 0 0 0 0 8 19 1 1 0 0 0 13 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 6 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 22 24 1 0 0 0 0 2 30 1 1 0 0 0 11 31 1 6 0 0 0 15 32 1 1 0 0 0 > C22H30O7 > 406.48 > LASIOKAURIN $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0 0 -0.0277 -1.2505 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8972 -1.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0.8190 -1.7552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6461 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9069 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0.8190 -2.7680 0.0000 C 0 0 0 0 0 0 0 0 0 1.6559 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2423 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6523 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0082 -3.2728 0.0000 O 0 0 0 0 0 0 0 0 0 1.7048 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 2.5514 -1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8317 0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2320 -0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 2.5514 -2.7777 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8282 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4572 1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 3.4208 -3.3020 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4208 1.3026 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4738 1.6249 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0700 2.5433 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6594 3.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0.8972 2.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0.9070 -0.7490 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8903 -2.3056 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 5 9 2 0 0 0 0 7 11 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 1 25 1 6 0 0 0 2 26 1 6 0 0 0 > C20H20O4 > 324.38 > PHASEOLLIDIN $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 -1.3022 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3022 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4394 -0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1524 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4394 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1524 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0.4236 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0153 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0.4236 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4394 2.7456 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0153 1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1524 2.7456 0.0000 O 0 0 0 0 0 0 0 0 0 1.2894 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8972 -0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 1.3054 1.7495 0.0000 O 0 0 0 0 0 0 0 0 0 2.1524 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 1.2894 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 3.0184 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 2.1524 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 3.0184 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 3.8813 0.2205 0.0000 O 0 0 0 0 0 0 0 0 0 2.1524 -2.7456 0.0000 O 0 0 0 0 0 0 0 0 0 3.8972 -1.7591 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 19 20 2 0 0 0 0 > C15H14O8 > 322.27 > LEUCODELPHINIDIN $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0 0 -0.8411 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8411 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0.0122 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6977 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6977 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0.0122 -1.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0.8686 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0.0122 1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5510 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5510 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0.8686 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 1.7253 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4352 0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4352 -1.7772 0.0000 O 0 0 0 0 0 0 0 0 0 2.5785 -0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 1.7253 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3160 -0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3160 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 3.4352 0.2539 0.0000 C 0 0 0 0 0 0 0 0 0 2.5785 1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 3.4352 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 4.3160 1.7772 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 7 11 2 0 0 0 0 9 10 1 0 0 0 0 20 21 1 0 0 0 0 > C17H14O5 > 298.295 > GLYCITEIN-7-O-METHYL ETHER $$$$ -- StrEd -- 27 27 0 0 1 0 0 0 0 0 0 -2.2839 -1.5327 0.0000 C 0 0 2 0 0 0 0 0 0 -2.2839 -0.4813 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2495 -1.8393 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4162 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2372 -0.1961 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4162 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8534 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5469 -2.8049 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5365 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5469 0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5365 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0.3341 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0.3341 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 1.2139 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 1.1801 -0.4506 0.0000 C 0 0 0 0 0 0 0 0 0 2.0814 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0.6836 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 1.7535 -0.8123 0.0000 O 0 0 0 0 0 0 0 0 0 2.0601 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 2.9613 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 2.0601 1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 3.8411 -2.0079 0.0000 C 0 0 0 0 0 0 0 0 0 2.9306 1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 3.8534 -3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 2.9306 2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 3.8012 1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 2.0723 3.0165 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 1 0 0 0 0 5 7 1 0 0 0 0 > C22H38O5 > 382.54 > 103601-27-0 > MISOPROSTOL $$$$ -- StrEd -- 22 25 0 0 1 0 0 0 0 0 0 -0.0073 -1.0122 0.0000 C 0 0 2 0 0 0 0 0 0 0.8565 -0.5207 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8711 -0.5207 0.0000 C 0 0 2 0 0 0 0 0 0 -0.0073 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0.8565 0.4623 0.0000 C 0 0 2 0 0 0 0 0 0 1.7180 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8711 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7326 -1.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0.8565 -2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8711 -2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0073 0.9515 0.0000 N 0 0 0 0 0 0 0 0 0 1.7326 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 1.7180 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7326 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0219 1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 1.7180 1.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0.8395 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8711 2.4698 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0073 0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0.8565 -1.5475 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8711 -1.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0.8565 1.5014 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 16 17 2 0 0 0 0 1 19 1 6 0 0 0 2 20 1 6 0 0 0 3 21 1 6 0 0 0 5 22 1 1 0 0 0 > C15H22N2O > 246.353 > 145572-44-7 > SOPHOCARPINE $$$$ -- StrEd -- 21 24 0 0 1 0 0 0 0 0 0 -0.0731 0.0126 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9871 -0.5591 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3677 1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0.7832 -0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7704 -0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0930 -1.4481 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6044 0.9267 0.0000 C 0 0 2 0 0 0 0 0 0 1.2718 0.1259 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3700 0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9539 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3168 -1.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0.7102 0.7782 0.0000 C 0 0 2 0 0 0 0 0 0 2.5360 -0.0605 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1731 -1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 1.4933 1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 3.1731 0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 2.6593 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0.1133 -0.9267 0.0000 H 0 0 0 0 0 0 0 0 0 -0.3098 -1.0149 0.0000 H 0 0 0 0 0 0 0 0 0 -1.1332 1.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0.0731 1.4001 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 1 18 1 1 0 0 0 2 19 1 1 0 0 0 7 20 1 6 0 0 0 12 21 1 6 0 0 0 > C15H24N2 > 232.369 > 56293-29-9 > ALOPERINE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.6549 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6549 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0.3058 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5001 0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0.3058 -1.2004 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5001 -1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0.8596 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3741 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3741 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 1.8781 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 2.3741 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 2.3741 -1.2437 0.0000 O 0 0 0 0 0 0 0 0 0 1.8781 1.3761 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 > C10H9NO2 > 175.187 > 1202-04-6 > METHYL INDOLE-2-CARBOXYLATE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 -0.0023 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0023 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8689 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8689 1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7330 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8713 -1.9953 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7330 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 1.7330 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 1.9953 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7330 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 9 10 2 0 0 0 0 > C10H6Cl2 > 197.063 > 1825-30-5 > 1,5-DICHLORONAPHTHALENE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4503 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4503 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0.4503 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 1.3216 0.4639 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2944 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4503 1.4703 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4503 -1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 2.1655 -0.0259 0.0000 O 0 0 0 0 0 0 0 0 0 1.3216 1.4703 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2944 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1656 0.4910 0.0000 N 0 3 0 0 0 0 0 0 0 3.0368 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0368 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1656 1.4975 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 7 10 2 0 0 0 0 > C8H7NO5 > 197.147 > 22621-41-6 > METHYL 2-HYDROXY-3-NITROBENZOATE $$$$ -- StrEd -- 43 45 0 0 0 0 0 0 0 0 0 -0.8698 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0.0025 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8698 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7419 -0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0.0025 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0.8698 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7419 -2.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0.0025 -2.4835 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6090 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0.8698 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8698 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0.8698 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 1.7419 -0.5027 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6090 -1.9908 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7419 -3.4740 0.0000 O 0 0 0 0 0 0 0 0 0 0.0025 -3.4740 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4811 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0.8698 1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 1.7419 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8698 1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7419 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4811 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3534 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 1.7419 2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0.0025 2.4687 0.0000 C 0 0 0 0 0 0 0 0 0 2.6142 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3534 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2355 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 2.6142 1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 1.7419 3.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0.0025 3.4591 0.0000 O 0 0 0 0 0 0 0 0 0 3.4815 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2355 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 4.3536 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 3.4815 -0.5174 0.0000 C 0 0 0 0 0 0 0 0 0 -6.1078 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 5.2405 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 4.3536 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 5.2405 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 6.1078 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 2.8851 -3.2079 0.0000 O 0 0 0 0 0 0 0 0 0 5.1027 -3.2670 0.0000 O 0 0 0 0 0 0 0 0 0 4.1270 3.4740 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 20 25 2 0 0 0 0 26 29 2 0 0 0 0 28 33 2 0 0 0 0 38 39 1 0 0 0 0 > C30H24O13 > 592.51 > 3952-18-9 > CUPRESSUFLAVONE TRIHYDRATE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 1.4794 -1.9422 0.0000 N 0 0 0 0 0 0 0 0 0 2.4441 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 1.4208 -2.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0.7039 -1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 2.9884 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 2.3496 -3.3044 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1498 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9222 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7793 -1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5516 -1.0819 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2127 -0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9884 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6493 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6489 1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3100 2.3691 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3128 2.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0.0261 3.3044 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 5 6 1 0 0 0 0 > C15H28N2 > 236.401 > 4303-67-7 > N-DODECYLIMIDAZOLE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.9991 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4502 0.5597 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5489 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9982 -0.2203 0.0000 N 0 3 0 0 0 0 0 0 0 0.5464 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0.4502 -1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5446 -1.0557 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4483 0.6728 0.0000 O 0 5 0 0 0 0 0 0 0 0.9966 -0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 1.0953 1.3397 0.0000 F 0 0 0 0 0 0 0 0 0 1.9957 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 2.4459 -1.3397 0.0000 O 0 0 0 0 0 0 0 0 0 2.5446 0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 9 2 0 0 0 0 > C7H4FNO4 > 185.111 > 403-24-7 > 2-FLUORO-4-NITROBENZOIC ACID $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -1.2465 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2486 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7506 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7402 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0.2383 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7485 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7485 -0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 1.2362 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2527 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 1.7402 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 1.7402 -1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2506 0.4316 0.0000 N 0 0 0 0 0 0 0 0 0 2.7485 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 2.7416 -1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 3.2527 -0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 4.2506 -0.4246 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 3 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 7 9 2 0 0 0 0 14 15 1 0 0 0 0 > C14H12N2 > 208.263 > 6052-15-9 > 4-[2-(4-AMINOPHENYL)ETHYNYL]ANILINE $$$$ -- StrEd -- 21 19 0 0 1 0 0 0 0 0 0 1.8129 -1.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0.9613 -1.3464 0.0000 C 0 0 1 0 0 0 0 0 0 2.6393 -1.3604 0.0000 N 0 3 0 0 0 0 0 0 0 0.0927 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0.9866 -0.3738 0.0000 O 0 0 0 0 0 0 0 0 0 2.2598 -0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 3.4769 -1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 3.0834 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7308 -1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7308 -0.2783 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5571 -1.7117 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7595 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8797 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5999 0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7595 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0281 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8797 1.8466 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5999 1.8747 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4769 0.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0.7842 0.8713 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0281 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 1 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 > C11H23NO9 > 313.305 > 36687-82-8 > L-CARNITINE TARTRATE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -0.4406 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4333 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3047 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0.4308 1.0147 0.0000 S 0 0 0 0 0 0 0 0 0 -1.3047 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0.4457 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3047 2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1813 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 1.3123 0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0.4308 2.0220 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2974 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0.4457 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1961 2.5231 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0676 0.9925 0.0000 C 0 0 0 0 0 0 0 0 0 2.1862 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4111 -2.5231 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0750 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 2.1862 1.8220 0.0000 N 0 0 0 0 0 0 0 0 0 3.0750 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 13 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 > C15H15NO2S > 273.356 > 68693-11-8 > MODAFINIL $$$$ -- StrEd -- 14 13 0 0 0 0 0 0 0 0 0 -0.0390 1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9710 1.4383 0.0000 P 0 0 0 0 0 0 0 0 0 0.8808 1.4505 0.0000 P 0 0 0 0 0 0 0 0 0 -0.5293 0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0.4928 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9396 0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4224 0.5623 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9710 2.3922 0.0000 O 0 0 0 0 0 0 0 0 0 1.9396 1.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0.8808 2.3556 0.0000 O 0 0 0 0 0 0 0 0 0 1.4614 0.5623 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0756 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5660 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1146 -2.3922 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 > C4H13NO7P2 > 249.097 > 66376-36-1 > (4-AMINO-1-HYDROXY-1-PHOSPHONOBUTYL)PHOSPHONIC ACID $$$$ -- StrEd -- 25 26 0 0 0 0 0 0 0 0 0 0.4247 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0.2490 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4514 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 1.3008 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 1.0241 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7016 -0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4514 2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3275 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 1.3008 2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 2.1771 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0.8484 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 1.9747 -0.6658 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8773 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0.4247 2.6584 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3275 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2036 1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3275 -0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 2.1771 2.6584 0.0000 C 0 0 0 0 0 0 0 0 0 3.0532 1.1407 0.0000 O 0 0 0 0 0 0 0 0 0 2.1771 -0.0732 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1024 -2.3540 0.0000 C 0 0 0 0 0 0 0 0 0 1.6233 -2.6584 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.9787 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 3.9293 0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9293 0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 16 23 1 0 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 9 14 1 0 0 0 0 13 21 2 0 0 0 0 > C18H19Cl2NO4 > 384.26 > 72509-76-3 > FELODIPINE $$$$ -- StrEd -- 23 24 0 0 1 0 0 0 0 0 0 1.5270 -0.5475 0.0000 N 0 0 0 0 0 0 0 0 0 1.5270 0.4525 0.0000 C 0 0 1 0 0 0 0 0 0 0.5759 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 2.5270 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 2.5270 0.4525 0.0000 C 0 0 2 0 0 0 0 0 0 0.5759 0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0119 -0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0.2670 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 3.2341 -1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 3.5270 0.4525 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0119 -0.0475 0.0000 S 0 0 0 0 0 0 0 0 0 -0.7113 -2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0.9360 -2.5507 0.0000 O 0 0 0 0 0 0 0 0 0 3.7859 -0.5135 0.0000 C 0 0 0 0 0 0 0 0 0 4.5118 0.6260 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5119 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5118 0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0118 1.6846 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0118 1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5118 2.5507 0.0000 N 0 0 0 0 0 0 0 0 0 1.6833 1.4403 0.0000 H 0 0 0 0 0 0 0 0 0 2.5270 1.4525 0.0000 H 0 0 0 0 0 0 0 0 0 3.4398 1.4486 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 2 21 1 1 0 0 0 5 22 1 6 0 0 0 10 23 1 1 0 0 0 > C12H17N3O4S > 299.351 > 64221-86-9 > IMIPENEM $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0 0 0.3997 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4647 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 1.2664 -1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0.3997 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3195 -0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 2.1453 -0.5695 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4527 0.9643 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2929 0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1453 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 > C7H16O2 > 132.203 > 2612-26-2 > 2-N-BUTYLPROPANE-1,3-DIOL $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 0.0000 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0.8664 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8664 1.2497 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8664 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0.8664 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0.8664 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8664 2.2664 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8664 -1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0.8664 -1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 3.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -3.2579 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8664 4.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -4.2494 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 3 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 > C15H13N > 207.275 > 58743-75-2 > 4-CYANO-4'-ETHYLBIPHENYL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0012 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0.8678 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8678 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8678 -1.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0.8678 -1.5021 0.0000 N 0 0 0 0 0 0 0 0 0 1.7271 -0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0.8678 1.5021 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7344 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7344 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 2.5937 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5937 0.5055 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 > C8H8INO2 > 277.062 > 77317-55-6 > 5-IODOANTHRANILIC ACID METHYL ESTER $$$$ -- StrEd -- 33 34 0 0 1 0 0 0 0 0 0 1.4538 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 2.2691 -0.2445 0.0000 C 0 0 1 0 0 0 0 0 0 0.5978 -0.3217 0.0000 C 0 0 0 0 0 0 0 0 0 1.4538 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 2.2691 -1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 3.1477 0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0.5978 -1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0.5978 1.7120 0.0000 C 0 0 1 0 0 0 0 0 0 2.3597 1.6893 0.0000 O 0 0 0 0 0 0 0 0 0 1.4538 -1.7573 0.0000 C 0 0 0 0 0 0 0 0 0 4.0264 -0.1947 0.0000 O 0 0 0 0 0 0 0 0 0 3.1477 1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2400 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3306 1.1957 0.0000 N 0 0 0 0 0 0 0 0 0 0.6115 2.8307 0.0000 C 0 0 0 0 0 0 0 0 0 1.4538 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2309 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2637 1.6893 0.0000 C 0 0 1 0 0 0 0 0 0 0.6568 -3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1106 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2637 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9619 1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1195 3.2383 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4439 3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8270 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9847 2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8270 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6832 1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8497 3.2155 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6832 -0.3577 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5707 1.1096 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5707 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 5.5707 0.5842 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 1 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 1 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 30 32 2 0 0 0 0 7 10 1 0 0 0 0 17 19 2 0 0 0 0 31 32 1 0 0 0 0 > C25H31ClN2O5 > 474.98 > 82586-55-8 > QUINAPRIL HYDROCHLORIDE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.1348 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 1.0688 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6331 0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0313 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 1.3793 1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 1.8776 0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5671 0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4670 1.9824 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9653 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 2.3759 1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 2.6888 0.7162 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7332 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1314 -1.9824 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.6888 -0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 > C10H8ClNO2 > 209.632 > 213690-32-5 > 4-CHLORO-2-(5-ISOXAZOLYL)-5-METHYLPHENOL $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0 0 -3.0326 -0.8785 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0346 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5098 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5340 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5332 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5332 -0.0218 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4837 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5079 -1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5109 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5109 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0093 -0.8785 0.0000 N 0 0 0 0 0 0 0 0 0 -6.0627 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0071 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0.5107 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 1.5126 -0.0121 0.0000 C 0 0 0 0 0 0 0 0 0 2.0112 0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 3.0519 0.8398 0.0000 C 0 0 0 0 0 0 0 0 0 1.5126 1.7208 0.0000 O 0 0 0 0 0 0 0 0 0 3.5649 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 3.5360 1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 4.5911 0.0171 0.0000 C 0 0 0 0 0 0 0 0 0 4.5621 1.7450 0.0000 C 0 0 0 0 0 0 0 0 0 5.0607 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 6.0627 0.8835 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 22 23 2 0 0 0 0 > C19H22FN3O > 327.4 > 1649-18-9 > AZAPERONE $$$$ -- StrEd -- 33 36 0 0 0 0 0 0 0 0 0 -1.7128 -1.2470 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2222 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1993 -2.1137 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7281 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7393 0.4715 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2106 -0.4030 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7014 -2.9616 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1953 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2224 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2449 1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7237 0.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7128 -2.9577 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8835 -2.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0.7736 -2.0796 0.0000 S 0 0 0 0 0 0 0 0 0 -3.2372 1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9104 2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7123 0.4372 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7388 -2.4787 0.0000 C 0 0 0 0 0 0 0 0 0 1.7659 -2.0757 0.0000 N 0 0 0 0 0 0 0 0 0 0.7889 -3.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0.7661 -1.0873 0.0000 O 0 0 0 0 0 0 0 0 0 -3.6743 2.3685 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7847 3.0680 0.0000 N 0 0 0 0 0 0 0 0 0 -0.9600 2.4407 0.0000 C 0 0 0 0 0 0 0 0 0 2.2639 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 2.2526 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7351 2.6308 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3136 1.7944 0.0000 C 0 0 0 0 0 0 0 0 0 3.2486 -2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 3.2449 -1.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0.2946 2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 3.7465 -2.0757 0.0000 N 0 0 0 0 0 0 0 0 0 4.7388 -2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 19 14 1 0 0 0 0 14 20 2 0 0 0 0 14 21 2 0 0 0 0 22 15 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 22 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 22 23 1 0 0 0 0 30 32 1 0 0 0 0 > C22H30N6O4S > 474.58 > 139755-83-2 > SILDENAFIL $$$$ -- StrEd -- 36 40 0 0 0 0 0 0 0 0 0 -1.7063 -0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8203 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7063 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5996 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7063 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0.0730 -0.7693 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8203 0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6214 -2.2641 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8203 -2.2969 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5074 -0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0.9444 -0.2661 0.0000 C 0 0 1 0 0 0 0 0 0 0.0730 -1.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0.0730 0.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0.0730 1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5074 -1.7282 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7574 -2.7891 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4199 -2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8203 -3.2813 0.0000 O 0 0 0 0 0 0 0 0 0 -4.4225 -0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0.9444 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 1.7864 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0.9444 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4225 -2.1984 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7574 -3.7079 0.0000 O 0 0 0 0 0 0 0 0 0 1.7864 1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 2.6542 0.7146 0.0000 C 0 0 1 0 0 0 0 0 0 1.7864 2.2204 0.0000 C 0 0 2 0 0 0 0 0 0 3.5293 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 3.5622 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 2.6761 2.7163 0.0000 C 0 0 1 0 0 0 0 0 0 0.9444 2.7163 0.0000 C 0 0 0 0 0 0 0 0 0 3.5293 2.2096 0.0000 C 0 0 0 0 0 0 0 0 0 4.4225 0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 3.5622 -0.7583 0.0000 O 0 0 0 0 0 0 0 0 0 2.6761 3.7079 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 6 0 0 0 8 17 1 1 0 0 0 9 18 1 1 0 0 0 10 19 1 6 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 6 0 0 0 15 23 1 1 0 0 0 16 24 1 0 0 0 0 25 20 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 1 0 0 0 28 31 1 0 0 0 0 28 32 1 1 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 6 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 14 20 2 0 0 0 0 26 27 1 0 0 0 0 31 33 1 0 0 0 0 > C30H48O6 > 504.71 > 18449-41-7 > MADECASSIC ACID $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0 0 0.1468 -0.7353 0.0000 C 0 0 1 0 0 0 0 0 0 0.9911 -0.2969 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6940 -0.2969 0.0000 C 0 0 1 0 0 0 0 0 0 0.1468 -1.7377 0.0000 C 0 0 1 0 0 0 0 0 0 0.9911 0.6629 0.0000 C 0 0 1 0 0 0 0 0 0 2.1383 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5383 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6940 0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6940 -2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0.9911 -2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 2.0064 0.8640 0.0000 C 0 0 1 0 0 0 0 0 0 0.1468 1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0.9911 1.5929 0.0000 C 0 0 0 0 0 0 0 0 0 2.6926 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5383 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3857 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 3.0848 1.5796 0.0000 C 0 0 0 0 0 0 0 0 0 1.8350 2.1006 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3857 -2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2300 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 4.0907 2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2300 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0907 -2.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0.1468 0.2241 0.0000 H 0 0 0 0 0 0 0 0 0 -0.6940 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0.9837 -1.0831 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 6 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 1 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 11 17 1 6 0 0 0 11 18 1 1 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 3 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 20 22 1 0 0 0 0 1 24 1 1 0 0 0 3 25 1 6 0 0 0 2 26 1 6 0 0 0 > C21H28O2 > 312.452 > 5630-53-5 > TIBOLONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.2709 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 1.0146 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0.4754 -0.8447 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6798 0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 1.9654 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 1.4261 -1.1565 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4262 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 2.1698 -0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 2.7091 1.1566 0.0000 O 0 0 0 0 0 0 0 0 0 1.6306 -2.1354 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.3744 0.0907 0.0000 N 0 3 0 0 0 0 0 0 0 3.1206 -0.8013 0.0000 O 0 0 0 0 0 0 0 0 0 2.5046 2.1354 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1206 -0.5763 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5814 1.0696 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 6 8 2 0 0 0 0 > C9H8BrNO4 > 274.071 > 1-(5-BROMO-4-HYDROXY-3-METHOXYPHENYL)-2-NITROETHENE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -0.8534 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7886 0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0321 -0.2046 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5553 1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5718 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9552 -0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0.7686 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0.4209 1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5070 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8903 -1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 1.7301 0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6824 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 2.0019 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 2.4140 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 2.9810 -1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 3.3814 0.6518 0.0000 C 0 0 0 0 0 0 0 0 0 3.6824 -0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 7 8 2 0 0 0 0 10 12 2 0 0 0 0 16 17 2 0 0 0 0 > C16H13N > 219.286 > 2,5-DIPHENYLPYRROLE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.4285 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0.4285 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4381 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 1.2975 1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4381 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 1.2975 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3023 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4405 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 2.1641 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3023 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 2.1641 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 1.2975 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1641 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 9 11 2 0 0 0 0 > C13H14 > 170.254 > 1,3,5-TRIMETHYLNAPHTHALENE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 -0.4236 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0.4392 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4236 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2926 0.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0.4392 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 1.3050 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2926 -1.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0.4392 -1.9960 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1614 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 1.3050 1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 2.1676 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1614 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2926 -2.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0.4392 -2.9948 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0336 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 2.1676 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 1.3050 2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0336 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8962 -0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 3.0336 1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 2.1676 2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8962 -1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 3.8962 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 9 12 2 0 0 0 0 11 16 1 0 0 0 0 19 22 1 0 0 0 0 > C18H16O5 > 312.322 > 3,3',4'-TRIMETHOXYFLAVONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4573 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0.4429 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3261 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4573 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 1.3551 -0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1950 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3261 1.3563 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3261 -1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0.4116 -1.6691 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1950 0.3960 0.0000 O 0 0 0 0 0 0 0 0 0 1.3551 -1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1950 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 2.1950 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 1.3406 1.7293 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 8 12 1 0 0 0 0 > C10H10ClFO2 > 216.639 > 214262-85-8 > ETHYL 2-CHLORO-6-FLUOROPHENYLACETATE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0144 -0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8759 0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0144 -1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0.8758 0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7397 -0.2551 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8759 1.2536 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8759 -1.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0.8758 -1.7397 0.0000 O 0 0 0 0 0 0 0 0 0 1.7397 -0.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0.8758 1.2536 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7397 -1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7397 1.7397 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 > C8H8O4 > 168.149 > 3147-64-6 > 2-HYDROXY-6-METHOXYBENZOIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.0048 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8712 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0.8641 0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7305 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8712 2.0025 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8712 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 1.7305 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7305 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8712 -2.0025 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 > C7H5IO2 > 248.02 > 1761-62-2 > 2-HYDROXY-5-IODO-BENZALDEHYDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.8702 -0.5416 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8702 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0.0061 -1.0471 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7465 -1.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0.0061 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0.8702 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1197 -1.9571 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6251 -0.5753 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3011 -1.9186 0.0000 F 0 0 0 0 0 0 0 0 0 0.8702 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 1.7610 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 2.6251 0.4550 0.0000 O 0 0 0 0 0 0 0 0 0 1.7537 1.9571 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 6 10 1 0 0 0 0 > C7H4F3NO2 > 191.11 > 231291-22-8 > 6-(TRIFLUOROMETHYL)NICOTINIC ACID $$$$ -- StrEd -- 22 24 0 0 0 0 0 0 0 0 0 -0.8675 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8675 1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0.0017 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7366 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7366 1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0.0017 1.7470 0.0000 O 0 0 0 0 0 0 0 0 0 0.8743 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0.0017 -1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5955 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7366 -1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5955 1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0.8743 1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 1.7402 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4612 -0.2580 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4681 1.7435 0.0000 O 0 0 0 0 0 0 0 0 0 1.7402 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 2.6023 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3268 0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 2.6023 -1.7540 0.0000 C 0 0 0 0 0 0 0 0 0 3.4610 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 3.4610 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 4.3268 -1.7540 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 7 12 2 0 0 0 0 9 11 1 0 0 0 0 20 21 2 0 0 0 0 > C16H12O6 > 300.268 > 5,7,4'-TRIHYDROXY-6-METHOXYISOFLAVONE $$$$ -- StrEd -- 16 16 0 0 1 0 0 0 0 0 0 0.0116 -0.0117 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8464 -0.5090 0.0000 C 0 0 2 0 0 0 0 0 0 0.0116 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0.8784 -0.5293 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7247 -0.0117 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8464 -1.5037 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8464 1.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0.8784 1.5037 0.0000 O 0 0 0 0 0 0 0 0 0 1.7510 -0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7247 0.9889 0.0000 C 0 0 2 0 0 0 0 0 0 -2.6089 -0.5032 0.0000 O 0 0 0 0 0 0 0 0 0 2.5944 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 1.7510 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6030 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 3.4640 -0.0785 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.4640 1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 1 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 7 10 1 0 0 0 0 > C8H14ClNO6 > 255.655 > N-CHLOROACETYLGLUCAMINE $$$$ -- StrEd -- 48 52 0 0 1 0 0 0 0 0 0 0.8679 -0.7880 0.0000 C 0 0 1 0 0 0 0 0 0 1.7331 -0.3032 0.0000 C 0 0 1 0 0 0 0 0 0 0.0028 -0.2922 0.0000 C 0 0 1 0 0 0 0 0 0 0.8679 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 1.5347 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 1.7331 0.7329 0.0000 C 0 0 1 0 0 0 0 0 0 3.4470 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 2.3558 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 -0.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0.0028 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0.0028 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 2.5819 1.2124 0.0000 C 0 0 2 0 0 0 0 0 0 0.8679 1.2124 0.0000 C 0 0 1 0 0 0 0 0 0 3.4470 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8625 -1.7800 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7166 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1324 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 2.5819 2.2043 0.0000 C 0 0 1 0 0 0 0 0 0 0.8679 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7166 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5652 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 3.4470 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 1.7331 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 2.2677 3.2568 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5652 -1.7800 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3034 -3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0416 -3.0696 0.0000 C 0 0 0 0 0 0 0 0 0 4.3122 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4305 -2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 5.1499 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2846 -1.7800 0.0000 C 0 0 2 0 0 0 0 0 0 6.0151 2.2043 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2846 -0.7715 0.0000 O 0 0 0 0 0 0 0 0 0 -5.1610 -2.2759 0.0000 C 0 0 1 0 0 0 0 0 0 6.8802 2.7003 0.0000 C 0 0 0 0 0 0 0 0 0 6.0151 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1610 -0.2755 0.0000 C 0 0 1 0 0 0 0 0 0 -6.0259 -1.7800 0.0000 C 0 0 2 0 0 0 0 0 0 -5.1610 -3.2568 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0259 -0.7715 0.0000 C 0 0 2 0 0 0 0 0 0 -5.1610 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 -6.8802 -2.2759 0.0000 O 0 0 0 0 0 0 0 0 0 -6.8802 -0.2755 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0148 1.1959 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5097 0.5732 0.0000 H 0 0 0 0 0 0 0 0 0 1.4191 1.6091 0.0000 H 0 0 0 0 0 0 0 0 0 3.4746 1.4658 0.0000 H 0 0 0 0 0 0 0 0 0 -0.4932 -2.5901 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 12 18 1 0 0 0 0 13 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 6 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 25 29 1 1 0 0 0 28 30 1 0 0 0 0 31 29 1 1 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 6 0 0 0 37 40 1 0 0 0 0 37 41 1 1 0 0 0 38 42 1 1 0 0 0 40 43 1 6 0 0 0 41 44 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 21 25 1 0 0 0 0 38 40 1 0 0 0 0 3 45 1 6 0 0 0 6 46 1 1 0 0 0 12 47 1 6 0 0 0 15 48 1 6 0 0 0 > C36H62O8 > 622.88 > 78214-33-2 > GINSENOSIDE RH2 $$$$ -- StrEd -- 24 27 0 0 1 0 0 0 0 0 0 2.4566 0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 1.5966 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 2.4566 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 3.3095 0.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0.7472 0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 1.5966 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 1.5966 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 3.3095 1.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0.7472 -0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0951 0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 2.4566 2.1464 0.0000 C 0 0 0 0 0 0 0 0 0 4.3774 1.9172 0.0000 C 0 0 0 0 0 0 0 0 0 3.7783 2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1128 -1.2936 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9728 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1128 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8045 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9728 -2.7878 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8045 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6645 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6645 -2.7878 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5174 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5174 -2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3774 -2.7878 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 14 9 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 > C20H22O4 > 326.39 > ISOPHASEOLLIN $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.0000 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8644 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0.8643 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8644 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7263 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0.8643 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 1.7263 1.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -1.0040 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 8 1 0 0 0 0 > C6H7NO > 109.128 > 42732-49-0 > 3-HYDROXY-5-METHYLPYRIDINE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.9016 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0470 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9016 -0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7586 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0.8630 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0470 -1.4925 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6132 0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7586 1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 0.8630 -0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 1.7441 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6132 -0.9557 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7056 -1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 2.6132 -0.0072 0.0000 N 0 0 0 0 0 0 0 0 0 1.7441 1.4902 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 6 9 1 0 0 0 0 > C9H8BrNO3 > 258.071 > 73866-23-6 > 5-(BROMOACETYL)-2-HYDROXYBENZAMIDE $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 0.0012 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0.8655 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8607 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0.8655 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 1.7249 1.0051 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8607 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7249 1.0051 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0012 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 8 2 0 0 0 0 > C5H4BrNO > 173.997 > 74115-13-2 > 3-BROMO-5-HYDROXYPYRIDINE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.0072 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8980 0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0.8836 0.4912 0.0000 B 0 0 0 0 0 0 0 0 0 -0.8980 -1.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0.8716 -1.4758 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7479 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8836 1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 1.7479 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7479 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 10 1 0 0 0 0 > C6H6BFO2 > 139.922 > 1193-03-9 > 2-FLUOROPHENYLBORONIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0012 0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8679 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0.8680 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8679 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7370 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0.8680 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 1.7370 0.7307 0.0000 O 0 0 0 0 0 0 0 0 0 0.8559 2.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0.0012 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7370 -1.2435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0012 -2.2570 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 > C9H9ClO2 > 184.622 > 81322-67-0 > 3,5-DIMETHYL-4-CHLORO-2-FORMYLPHENOL $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4321 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0.4321 -0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 1.3206 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2941 0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 1.9863 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.4321 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 2.1560 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 1.3206 2.0128 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2941 -0.5224 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 -2.0128 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1560 -1.0208 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 2 0 0 0 0 > C8H5ClF2O > 190.577 > 121872-94-4 > 2'-CHLORO-4',5'-DIFLUOROACETOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0000 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8618 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0.8882 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8618 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0.8618 -1.0207 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7259 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8618 1.9859 0.0000 F 0 0 0 0 0 0 0 0 0 1.7259 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0.8882 2.0124 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7259 -0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0.8618 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 > C9H9FO2 > 168.168 > 120484-50-6 > 2'-FLUORO-6'-METHOXYACETOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4320 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0.4320 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 1.3202 0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 1.2961 -1.0205 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2938 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 2.1579 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 1.3202 2.0146 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2938 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 1.2961 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1579 0.9411 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 > C9H9FO2 > 168.168 > 445-82-9 > 5'-FLUORO-2'-METHOXYACETOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0072 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8667 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0.8787 0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8667 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.0087 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7405 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8667 1.9836 0.0000 F 0 0 0 0 0 0 0 0 0 1.7405 0.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0.8787 1.9836 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7405 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 > C8H7FO3 > 170.14 > 137654-21-8 > 2-FLUORO-6-METHOXYBENZOIC ACID $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 0.0205 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8542 -1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0.0108 0.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0.8903 -0.9903 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8566 -2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7312 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0.8687 1.0120 0.0000 N 0 0 0 0 0 0 0 0 0 0.8903 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0.0132 -2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7312 -2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5866 -1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0.8566 2.0071 0.0000 C 0 0 0 0 0 0 0 0 0 1.7264 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5866 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 1.7143 2.5107 0.0000 C 0 0 0 0 0 0 0 0 0 2.5866 1.0240 0.0000 C 0 0 0 0 0 0 0 0 0 2.5793 2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 8 9 1 0 0 0 0 11 14 1 0 0 0 0 16 17 1 0 0 0 0 > C15H18N2 > 226.321 > 40675-81-8 > 1-(1-NAPHTHYLMETHYL)PIPERAZINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0001 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8613 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0.8612 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0001 1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8613 -1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7377 0.5030 0.0000 F 0 0 0 0 0 0 0 0 0 0.8612 -1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 1.7377 0.5030 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0001 2.4973 0.0000 N 0 0 0 0 0 0 0 0 0 -0.0001 -1.5040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0001 -2.4973 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 3 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H2BrF2N > 218 > 123843-67-4 > 4-BROMO-2,6-DIFLUOROBENZONITRILE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4309 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0.4309 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4309 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 1.2976 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4309 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 1.2976 -1.4999 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3001 0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 2.1643 0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 1.2976 1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3001 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1643 -1.4999 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H5FO3 > 156.113 > 65145-13-3 > 2-FLUORO-4-HYDROXYBENZOIC ACID $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.5022 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4987 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0.8018 0.5516 0.0000 S 0 0 0 0 0 0 0 0 0 1.0026 -1.2675 0.0000 S 0 0 0 0 0 0 0 0 0 -0.8165 0.5516 0.0000 S 0 0 0 0 0 0 0 0 0 -0.9991 -1.2675 0.0000 S 0 0 0 0 0 0 0 0 0 0.0018 1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 2.0000 -1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0001 -1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0.0018 2.1333 0.0000 S 0 0 0 0 0 0 0 0 0 2.5004 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5005 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 3.5013 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5014 -2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 4.5022 -2.1333 0.0000 N 0 0 0 0 0 0 0 0 0 -4.5022 -2.1333 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 3 0 0 0 0 14 16 3 0 0 0 0 5 7 1 0 0 0 0 > C9H8N2S5 > 304.506 > 132765-35-6 > 4,5-BIS(2-CYANOETHYLTHIO)-1,3-DITHIOL-2-THIONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4319 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4319 -1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0.4294 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3126 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3126 -2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0.4294 -2.2413 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4294 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1788 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1788 -1.7480 0.0000 C 0 0 0 0 0 0 0 0 0 1.2981 1.2692 0.0000 N 0 3 0 0 0 0 0 0 0 -0.4319 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 1.2981 2.2413 0.0000 O 0 0 0 0 0 0 0 0 0 2.1788 0.7495 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 8 9 1 0 0 0 0 > C9H8BrNO2 > 242.072 > 1-(2-BROMOPHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.4286 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4388 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0.4286 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 1.3010 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3087 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4388 -2.2461 0.0000 C 0 0 0 0 0 0 0 0 0 1.3010 0.7758 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3087 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1634 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 2.1379 1.2769 0.0000 N 0 3 0 0 0 0 0 0 0 0.4540 1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7866 0.5494 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5657 0.5494 0.0000 F 0 0 0 0 0 0 0 0 0 -3.0054 -0.7682 0.0000 F 0 0 0 0 0 0 0 0 0 2.1379 2.2461 0.0000 O 0 0 0 0 0 0 0 0 0 3.0054 0.7758 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 6 8 2 0 0 0 0 > C10H8F3NO2 > 231.174 > 1-(3-(TRIFLUOROMETHYL)PHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0120 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8424 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0.0120 -1.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0.8545 -0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7379 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8424 -2.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0.8545 0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7379 -1.7716 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5804 -0.2936 0.0000 O 0 0 0 0 0 0 0 0 0 1.7234 1.2757 0.0000 N 0 3 0 0 0 0 0 0 0 1.7234 2.2481 0.0000 O 0 0 0 0 0 0 0 0 0 2.5804 0.7606 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 8 2 0 0 0 0 > C8H7NO3 > 165.149 > 3156-44-3 > 1-(3-HYDROXYPHENYL)-2-NITROETHENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.8449 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 1.7236 1.2566 0.0000 N 0 3 0 0 0 0 0 0 0 0.8449 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0.0217 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 1.7236 2.2436 0.0000 O 0 0 0 0 0 0 0 0 0 2.6144 0.7704 0.0000 O 0 5 0 0 0 0 0 0 0 -0.0192 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0192 -1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8859 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8859 -2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7502 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7502 -1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6144 -2.2148 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 11 12 1 0 0 0 0 > C9H9NO3 > 179.175 > 1-(4-HYDROXYPHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4540 -0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4540 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3175 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.4124 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3175 -1.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0.4124 -1.7216 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1812 -0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0.4124 1.2622 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1812 -1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3175 -2.7348 0.0000 F 0 0 0 0 0 0 0 0 0 1.2899 1.7494 0.0000 N 0 3 0 0 0 0 0 0 0 1.2899 2.7348 0.0000 O 0 0 0 0 0 0 0 0 0 2.1812 1.2622 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 9 1 0 0 0 0 > C8H5F2NO2 > 185.13 > 1-(2',3'-DIFLUOROPHENYL)-2-NITROETHENE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.0205 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0205 -1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8873 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0.8462 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8873 -2.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0.8462 -2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7517 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8873 0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0.8462 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7517 -1.7336 0.0000 C 0 0 0 0 0 0 0 0 0 1.7252 1.2568 0.0000 N 0 3 0 0 0 0 0 0 0 0.0204 1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6185 -2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 1.7252 2.2465 0.0000 O 0 0 0 0 0 0 0 0 0 2.6185 0.7705 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 7 10 1 0 0 0 0 > C12H15NO2 > 205.257 > 126760-70-1 > 1-(2,4,6-TRIMETHYLPHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.4021 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4021 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0.4538 0.9703 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2654 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0.4538 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2654 -1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 1.3245 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1287 0.4563 0.0000 C 0 0 0 0 0 0 0 0 0 1.3245 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0.4538 -2.0229 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1287 -0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 2.1877 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9993 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9993 -1.0169 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.9993 0.4317 0.0000 O 0 0 0 0 0 0 0 0 0 2.1877 2.0229 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 > C11H7ClO4 > 238.627 > 6-CHLORO-7-METHYLCHROMONE-2-CARBOXYLIC ACID $$$$ -- StrEd -- 16 14 0 0 0 0 0 0 0 0 0 -0.8051 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0205 0.0649 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5066 -1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7557 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0.7882 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0205 1.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0.4874 -1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9651 0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 1.7582 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1998 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8917 1.1312 0.0000 C 0 0 0 0 0 0 0 0 0 1.9435 0.8303 0.0000 N 0 0 0 0 0 0 0 0 0 1.1805 1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 2.8917 1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 2.4296 -0.2912 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.8435 -0.3827 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 5 7 1 0 0 0 0 > C11H24Cl2N2O > 271.23 > 2,5-BIS-[(DIMETHYLAMINO)METHYL]CYCLOPENTANONE DIHYDROCHLORIDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.8738 0.2624 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0169 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8738 -0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7356 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0169 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0.8378 0.2215 0.0000 N 0 3 0 0 0 0 0 0 0 -1.7356 -1.2446 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0169 -1.2446 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7356 1.7549 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8738 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0.8378 2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 1.7356 0.7005 0.0000 O 0 0 0 0 0 0 0 0 0 0.8112 -0.7656 0.0000 O 0 5 0 0 0 0 0 0 0 -1.7356 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 10 2 0 0 0 0 > C9H9NO4 > 195.175 > 5471-82-9 > METHYL 3-METHYL-2-NITROBENZOATE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4325 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4325 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2920 0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0.4465 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2920 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0.4465 -1.7876 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.1515 -0.2702 0.0000 C 0 0 0 0 0 0 0 0 0 0.4465 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1515 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2920 -2.7674 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.2892 1.7567 0.0000 C 0 0 0 0 0 0 0 0 0 2.1515 1.2668 0.0000 O 0 0 0 0 0 0 0 0 0 1.2892 2.7674 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 9 2 0 0 0 0 > C9H6Cl2O2 > 217.051 > 20595-44-2 > 2,3-DICHLOROCINNAMIC ACID $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.4298 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0.4324 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3097 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0.4324 -1.0022 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3097 -1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 1.2947 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0.4324 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1694 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 1.2947 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1694 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3171 -1.9995 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1720 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0492 0.9772 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1720 -0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 3.0492 1.4721 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 13 16 3 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 > C11H5Cl2NO2 > 254.072 > 262590-96-5 > 3-CYANO-6,8-DICHLORO-4-METHYLCOUMARIN $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.4456 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4456 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0.4456 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 1.3296 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2932 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4529 0.5389 0.0000 C 0 0 0 0 0 0 0 0 0 2.1966 -0.9626 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2932 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1820 -1.5075 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4529 1.5075 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1966 0.0424 0.0000 N 0 0 0 0 0 0 0 0 0 3.0296 -1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1820 0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0296 -0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 3.0005 0.5462 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 6 8 1 0 0 0 0 > C10H12BrNO3 > 274.114 > 5-BROMO-4-HYDROXY-3-METHOXYPHENYLACETONE OXIME $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0205 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8486 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0.8968 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0.0205 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7322 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 1.7563 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8221 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7226 -0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5989 0.9449 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7563 -0.4875 0.0000 N 0 0 0 0 0 0 0 0 0 2.5989 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 2.5893 -1.0027 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 7 8 2 0 0 0 0 > C9H10BrNO > 228.089 > (3-BROMOPHENYL)ACETONE OXIME $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0217 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8475 1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0.0217 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0.8981 1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7312 0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8306 -0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 1.7577 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7216 -0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5980 1.4447 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8306 -1.5193 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7577 0.0120 0.0000 N 0 0 0 0 0 0 0 0 0 2.5980 1.4543 0.0000 C 0 0 0 0 0 0 0 0 0 2.5908 -0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 6 8 2 0 0 0 0 > C9H9Cl2NO > 218.082 > (3,5-DICHLOROPHENYL)ACETONE OXIME $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.4462 1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4195 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0.4462 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 1.3266 1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3121 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4001 -0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 2.1925 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2999 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1778 1.7025 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3927 -1.2646 0.0000 O 0 0 0 0 0 0 0 0 0 2.1925 0.2651 0.0000 N 0 0 0 0 0 0 0 0 0 3.0314 1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1657 -0.2991 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0314 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2342 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 3.0241 -0.2529 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 6 8 2 0 0 0 0 > C11H15NO4 > 225.244 > (3,5-DIMETHOXY-4-HYDROXYPHENYL)ACETONE OXIME $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4492 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0.4492 -0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4176 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 1.3257 1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3933 -1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3015 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 2.1853 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2942 -0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 2.1853 -0.4698 0.0000 N 0 0 0 0 0 0 0 0 0 3.0279 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1514 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 3.0182 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0279 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 6 8 1 0 0 0 0 > C11H15NO > 177.246 > (4-ETHYLPHENYL)ACETONE OXIME $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0109 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0.8872 1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0.0109 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8558 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 1.7467 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8317 -1.0015 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7394 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 1.7467 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 2.5893 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7298 -0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 2.5820 -0.9871 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5893 -1.0352 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 1 0 0 0 0 > C9H10FNO > 167.183 > (4-FLUOROPHENYL)ACETONE OXIME $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0120 1.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0.0120 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8546 1.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0.8858 1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8377 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7356 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 1.7427 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7259 -0.0288 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8377 -1.5310 0.0000 O 0 0 0 0 0 0 0 0 0 1.7427 0.0289 0.0000 N 0 0 0 0 0 0 0 0 0 2.5829 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5829 -0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 2.5732 -0.4862 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 6 8 1 0 0 0 0 > C10H13NO2 > 179.219 > 3-HYDROXY-4-METHYLPHENYLACETONE OXIME $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4130 -0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2799 0.2649 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4130 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0.4635 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1660 -0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2726 1.2642 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2557 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 1.3232 -0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1564 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4058 1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 1.3232 -1.2160 0.0000 N 0 0 0 0 0 0 0 0 0 2.1660 0.2239 0.0000 C 0 0 0 0 0 0 0 0 0 2.1587 -1.7337 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 7 9 2 0 0 0 0 > C10H13NO2 > 179.219 > (2-METHOXYPHENYL)ACETONE OXIME $$$$ -- StrEd -- 37 38 0 0 1 0 0 0 0 0 0 0.6495 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0.6495 0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1873 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 2.3324 -0.5848 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 -2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 0.9364 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1873 -2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 2.3324 0.4230 0.0000 C 0 0 2 0 0 0 0 0 0 0.6495 -2.5453 0.0000 C 0 0 0 0 0 0 0 0 0 1.4957 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0473 -2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 3.1924 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0.6495 -3.5209 0.0000 O 0 0 0 0 0 0 0 0 0 0.5387 2.4342 0.0000 C 0 0 1 0 0 0 0 0 0 2.3186 2.4111 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8704 -2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 4.0524 0.4370 0.0000 O 0 0 0 0 0 0 0 0 0 3.1924 1.9118 0.0000 O 0 0 0 0 0 0 0 0 0 1.4957 -4.0201 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3954 1.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0.5387 3.3682 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2692 2.4111 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1431 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2692 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0446 2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1059 4.0201 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4092 4.0201 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9184 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9938 3.5069 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8015 2.4850 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9184 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8397 4.0201 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6892 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8015 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6892 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 5.6892 1.0101 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 6 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 1 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 34 36 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 35 36 1 0 0 0 0 > C27H35ClN2O7 > 535.04 > 103775-10-6 > MOEXIPRIL HYDROCHLORIDE $$$$ -- StrEd -- 26 30 0 0 1 0 0 0 0 0 0 -0.4986 -0.3806 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4986 0.5938 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3424 -0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8537 -1.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0.3339 -0.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0.3339 1.0939 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3424 1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1976 -0.3806 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8169 -1.6138 0.0000 C 0 0 1 0 0 0 0 0 0 1.1749 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 1.1749 0.5938 0.0000 C 0 0 2 0 0 0 0 0 0 0.3339 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0.3339 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1976 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7545 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0186 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 2.0443 1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 1.1749 2.5543 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5161 -1.4376 0.0000 O 0 0 0 0 0 0 0 0 0 2.0443 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 2.9706 0.7956 0.0000 C 0 0 0 0 0 0 0 0 0 2.9706 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 3.5161 1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4986 1.5685 0.0000 H 0 0 0 0 0 0 0 0 0 -3.1722 -0.6051 0.0000 H 0 0 0 0 0 0 0 0 0 1.1749 1.6054 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 1 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 18 20 1 0 0 0 0 22 23 1 0 0 0 0 2 24 1 6 0 0 0 8 25 1 1 0 0 0 11 26 1 6 0 0 0 > C20H28O3 > 316.44 > 469-83-0 > CAFESTOL $$$$ -- StrEd -- 44 50 0 0 1 0 0 0 0 0 0 1.3295 1.0146 0.0000 C 0 0 2 0 0 0 0 0 0 0.4615 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 2.1978 0.4937 0.0000 C 0 0 2 0 0 0 0 0 0 1.3246 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0.4664 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3969 1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 2.1978 -0.4986 0.0000 C 0 0 1 0 0 0 0 0 0 3.1651 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 2.1928 2.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0.4615 2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 1.3345 -0.9996 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3919 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2651 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 3.1700 -0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 3.7604 0.0025 0.0000 O 0 0 0 0 0 0 0 0 0 3.4826 1.7835 0.0000 O 0 0 0 0 0 0 0 0 0 2.1928 3.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0.4564 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 1.3345 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2651 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2324 0.8211 0.0000 O 0 0 0 0 0 0 0 0 0 1.3195 4.0358 0.0000 C 0 0 0 0 0 0 0 0 0 3.0213 4.0260 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3919 4.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0.4615 -2.5027 0.0000 C 0 0 2 0 0 0 0 0 0 -2.2275 -0.8259 0.0000 O 0 0 0 0 0 0 0 0 0 -2.8079 -0.0123 0.0000 C 0 0 0 0 0 0 0 0 0 1.3195 5.0180 0.0000 O 0 0 0 0 0 0 0 0 0 3.8844 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2452 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4018 -2.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0.4615 -3.5098 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2750 -2.5027 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4018 -4.0159 0.0000 C 0 0 2 0 0 0 0 0 0 1.3345 -4.0159 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2750 -3.5098 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1481 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4018 -5.0180 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1481 -4.0159 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0114 -2.5027 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0114 -3.5098 0.0000 C 0 0 1 0 0 0 0 0 0 -3.8844 -4.0159 0.0000 C 0 0 0 0 0 0 0 0 0 2.5351 1.3718 0.0000 H 0 0 0 0 0 0 0 0 0 2.2027 -1.4213 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 6 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 25 19 1 1 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 6 0 0 0 33 36 1 0 0 0 0 33 37 1 1 0 0 0 34 38 1 1 0 0 0 36 39 1 6 0 0 0 37 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 6 0 0 0 7 11 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 18 22 2 0 0 0 0 26 27 1 0 0 0 0 34 36 1 0 0 0 0 40 41 1 0 0 0 0 3 43 1 6 0 0 0 7 44 1 1 0 0 0 > C29H32O13 > 588.57 > 33419-42-0 > ETOPOSIDE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -0.0782 0.7330 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0782 1.5829 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0436 0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0.9569 0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7692 0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9015 1.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0.7331 1.8934 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0364 -0.4658 0.0000 C 0 0 1 0 0 0 0 0 0 0.9569 -0.5044 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7692 -1.0942 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0036 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8405 -1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0.1938 -1.4745 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8670 -0.3647 0.0000 H 0 0 0 0 0 0 0 0 0 1.8670 -0.6440 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7956 -1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 6 0 0 0 9 15 1 6 0 0 0 10 16 1 1 0 0 0 > C12H21N > 179.305 > 13392-28-4 > RIMANTADINE $$$$ -- StrEd -- 26 27 0 0 1 0 0 0 0 0 0 1.2812 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0.4304 1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 2.1683 1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 1.2812 2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0.4304 0.2473 0.0000 C 0 0 2 0 0 0 0 0 0 3.0322 1.7510 0.0000 C 0 0 0 0 0 0 0 0 0 2.1451 3.2382 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4304 -0.2473 0.0000 C 0 0 1 0 0 0 0 0 0 1.2943 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 3.0322 2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 3.8994 1.2399 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4304 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2943 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 2.1583 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 3.8862 3.2845 0.0000 O 0 0 0 0 0 0 0 0 0 3.8994 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2812 -1.7379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1583 -0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1682 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2812 -2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0322 -1.7512 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1451 -3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0322 -2.7668 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8994 -1.2400 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8863 -3.2845 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8994 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 1 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 7 10 1 0 0 0 0 22 23 1 0 0 0 0 > C20H26O6 > 362.42 > 29388-59-8 > SECOISOLARICIRESINOL $$$$ -- StrEd -- 26 28 0 0 1 0 0 0 0 0 0 0.4738 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 1.3379 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0.4738 -0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3937 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 1.3379 1.9633 0.0000 C 0 0 0 0 0 0 0 0 0 2.2054 0.4791 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3937 -1.0225 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3937 1.9633 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2891 0.5103 0.0000 O 0 0 0 0 0 0 0 0 0 0.4738 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 2.2054 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 3.0729 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2577 -0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3937 -2.0121 0.0000 C 0 0 1 0 0 0 0 0 0 0.4738 3.4788 0.0000 O 0 0 0 0 0 0 0 0 0 3.0729 1.9633 0.0000 C 0 0 0 0 0 0 0 0 0 2.2054 3.4788 0.0000 O 0 0 0 0 0 0 0 0 0 3.9369 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0939 -1.0225 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2577 -2.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0.4738 -2.4893 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0939 -2.0121 0.0000 C 0 0 2 0 0 0 0 0 0 -2.9614 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2438 -3.4788 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9614 -2.4893 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9369 -1.0504 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 3 1 1 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 6 0 0 0 19 22 1 0 0 0 0 19 23 1 1 0 0 0 20 24 1 1 0 0 0 22 25 1 6 0 0 0 23 26 1 0 0 0 0 8 10 2 0 0 0 0 12 16 2 0 0 0 0 20 22 1 0 0 0 0 > C16H18O10 > 370.31 > ISOBIFLORIN $$$$ -- StrEd -- 26 29 0 0 1 0 0 0 0 0 0 0.8686 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0191 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0.8686 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 1.7497 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8965 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0191 1.7322 0.0000 O 0 0 0 0 0 0 0 0 0 1.7497 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0191 -1.2553 0.0000 C 0 0 0 0 0 0 0 0 0 2.6304 0.2487 0.0000 C 0 0 0 0 0 0 0 0 0 1.7497 1.7322 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7601 0.7327 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8965 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0.8340 2.1709 0.0000 C 0 0 0 0 0 0 0 0 0 2.6304 -0.7609 0.0000 C 0 0 0 0 0 0 0 0 0 1.7497 -2.2441 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6549 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7601 1.7322 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7601 -1.2449 0.0000 F 0 0 0 0 0 0 0 0 0 3.4906 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5185 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6200 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 3.5078 -2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 4.3505 -0.7401 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4977 1.7497 0.0000 N 0 0 0 0 0 0 0 0 0 -4.3505 2.2441 0.0000 C 0 0 0 0 0 0 0 0 0 2.6029 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 1 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 11 5 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 21 24 1 0 0 0 0 10 26 1 6 0 0 0 > C18H20FN3O4 > 361.37 > 100986-85-4 > LEVOFLOXACIN $$$$ -- StrEd -- 22 25 0 0 0 0 0 0 0 0 0 -0.8515 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8035 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2649 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4462 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8035 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6678 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8515 -1.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0.7296 -0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0.5483 0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0329 1.5556 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6678 -1.9749 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5348 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5426 -2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 1.1377 0.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0.9563 1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5348 -1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 1.9509 1.8701 0.0000 N 0 0 0 0 0 0 0 0 0 2.6196 1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 2.4496 2.7344 0.0000 C 0 0 0 0 0 0 0 0 0 3.5348 1.5330 0.0000 N 0 0 0 0 0 0 0 0 0 2.4128 0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 3.4300 2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 2 0 0 0 0 17 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 5 7 1 0 0 0 0 9 14 1 0 0 0 0 12 16 1 0 0 0 0 20 22 1 0 0 0 0 > C18H19N3O > 293.368 > 103639-04-9 > ONDANSETRON $$$$ -- StrEd -- 30 29 0 0 0 0 0 0 0 0 0 -0.7318 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0.1030 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6099 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7318 0.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0.1030 -1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0.9377 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4555 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0.1572 1.3281 0.0000 P 0 0 0 0 0 0 0 0 0 0.9486 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7860 -2.2442 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2903 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0.9486 1.8485 0.0000 O 0 0 0 0 0 0 0 0 0 0.1572 2.2442 0.0000 O 0 0 0 0 0 0 0 0 0 1.0193 0.8511 0.0000 O 0 5 0 0 0 0 0 0 0 2.1791 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2064 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2903 -1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 3.0303 -1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2226 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0411 -0.6831 0.0000 O 0 0 0 0 0 0 0 0 0 4.1632 -1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0411 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3336 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9032 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 5.0142 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9032 0.7913 0.0000 C 0 0 0 0 0 0 0 0 0 -6.7651 -0.6127 0.0000 O 0 0 0 0 0 0 0 0 0 5.9032 -1.7347 0.0000 C 0 0 0 0 0 0 0 0 0 6.7651 -2.2171 0.0000 C 0 0 0 0 0 0 0 0 0 1.6316 0.8782 0.0000 Na 0 3 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 16 11 1 0 0 0 0 11 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 24 26 1 0 0 0 0 > C21H32NaO7P > 450.44 > 156856-30-3 > 5,5-DIHYDRO-5-METHYL-6-(1,5-DIMETHYL-6-HYDROXY-4-(PHOSPHORYLOXY)TRIDECA-7,9,11-TRIENYL)-2H-PYRAN-2-ONE (SODIUM SALT) $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > ALPHA-ARTEMETHER $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > BETA-GOSTRODIN $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.8740 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7384 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8740 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0.8596 -0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5980 -0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7384 1.5013 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7384 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 1.7239 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0.8596 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5980 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 2.5980 -0.0156 0.0000 O 0 0 0 0 0 0 0 0 0 1.7335 1.4868 0.0000 O 0 0 0 0 0 0 0 0 0 2.5884 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 12 14 1 0 0 0 0 8 11 1 0 0 0 0 > C11H18O3 > 198.262 > METHYL 3-(2-OXOCYCLOHEXYL)-2-METHYLPROPIONATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4322 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0.4322 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 1.2991 0.5093 0.0000 B 0 0 0 0 0 0 0 0 0 -1.2991 0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 -1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 1.2991 1.5014 0.0000 O 0 0 0 0 0 0 0 0 0 2.1611 0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2991 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1611 0.5093 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.1611 -1.5014 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 2 0 0 0 0 > C6H5BCl2O2 > 190.821 > 151169-75-4 > 3,4-DICHLOROPHENYLBORONIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4253 -0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0.4430 -0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2912 -0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4253 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0.4430 0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2912 0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1520 -0.5612 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4019 -1.8399 0.0000 F 0 0 0 0 0 0 0 0 0 0.5738 -1.8449 0.0000 F 0 0 0 0 0 0 0 0 0 -0.7022 -2.4716 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4253 1.4372 0.0000 C 0 0 0 0 0 0 0 0 0 1.3088 1.4372 0.0000 C 0 0 0 0 0 0 0 0 0 2.1520 0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 1.3265 2.4716 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 11 2 0 0 0 0 > C8H5F3O3 > 206.121 > 220239-68-9 > 4-HYDROXY-3-(TRIFLUOROMETHYL)BENZOIC ACID $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.0478 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9159 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0.8202 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0478 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9159 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7764 -0.5661 0.0000 O 0 0 0 0 0 0 0 0 0 0.8202 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0266 -1.8393 0.0000 F 0 0 0 0 0 0 0 0 0 0.9511 -1.8444 0.0000 F 0 0 0 0 0 0 0 0 0 -0.3246 -2.4709 0.0000 F 0 0 0 0 0 0 0 0 0 -0.0478 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5313 0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 1.6884 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 2.5313 0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 1.7059 2.4709 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 11 1 0 0 0 0 > C10H9F3O2 > 218.175 > 149105-10-2 > 4'-METHOXY-3'-(TRIFLUOROMETHYL)ACETOPHENONE $$$$ -- StrEd -- 34 37 0 0 0 0 0 0 0 0 0 -2.4352 0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4685 0.5338 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9820 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9371 -0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9664 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9553 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9710 1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5063 2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9598 -0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4352 -1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0.0338 1.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0.0338 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4955 2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9934 3.0514 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4169 -1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8772 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0.4795 0.5826 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0084 3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8325 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 1.5135 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5555 3.8456 0.0000 F 0 0 0 0 0 0 0 0 0 -4.2296 -2.9840 0.0000 F 0 0 0 0 0 0 0 0 0 2.0642 -0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 1.5623 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 3.0645 -0.2679 0.0000 C 0 0 0 0 0 0 0 0 0 2.0642 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0.5695 -1.0959 0.0000 O 0 0 0 0 0 0 0 0 0 3.5777 -1.0734 0.0000 C 0 0 0 0 0 0 0 0 0 3.0758 -1.9911 0.0000 C 0 0 0 0 0 0 0 0 0 1.6072 -2.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0.1049 -2.0623 0.0000 C 0 0 0 0 0 0 0 0 0 3.5777 -2.9016 0.0000 O 0 0 0 0 0 0 0 0 0 2.1804 -3.8456 0.0000 C 0 0 0 0 0 0 0 0 0 4.5555 -2.9016 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 28 29 2 0 0 0 0 > C27H30F2N2O3 > 468.54 > 101477-55-8 > LOMERIZINE $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0 0 0.4683 2.0786 0.0000 C 0 0 2 0 0 0 0 0 0 -0.3693 1.4931 0.0000 C 0 0 2 0 0 0 0 0 0 1.4354 1.5831 0.0000 C 0 0 2 0 0 0 0 0 0 0.4683 3.0726 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3874 2.2768 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3514 0.4180 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4805 1.7183 0.0000 O 0 0 0 0 0 0 0 0 0 1.4444 0.5170 0.0000 C 0 0 2 0 0 0 0 0 0 2.3032 2.1146 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2794 3.7243 0.0000 C 0 0 0 0 0 0 0 0 0 1.4983 3.5320 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8139 2.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0.5164 -0.0715 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7328 2.6401 0.0000 C 0 0 1 0 0 0 0 0 0 2.5556 0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 2.3122 3.0547 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3003 3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 2.4924 3.9674 0.0000 C 0 0 0 0 0 0 0 0 0 1.0210 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5556 2.6312 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3993 0.8324 0.0000 H 0 0 0 0 0 0 0 0 0 2.5014 1.2468 0.0000 H 0 0 0 0 0 0 0 0 0 0.5706 4.2107 0.0000 H 0 0 0 0 0 0 0 0 0 1.9339 -0.2969 0.0000 H 0 0 0 0 0 0 0 0 0 1.5255 4.5261 0.0000 H 0 0 0 0 0 0 0 0 0 -0.3784 -0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 1.0159 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0.2166 -2.2220 0.0000 C 0 0 0 0 0 0 0 0 0 1.8102 -2.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0.2117 -3.1418 0.0000 C 0 0 0 0 0 0 0 0 0 1.0059 -3.6062 0.0000 C 0 0 0 0 0 0 0 0 0 1.0010 -4.5261 0.0000 O 0 0 0 0 0 0 0 0 0 1.8051 -3.1504 0.0000 O 0 0 0 0 0 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 1 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 6 0 0 0 13 19 1 1 0 0 0 14 20 1 1 0 0 0 8 13 1 0 0 0 0 11 16 1 0 0 0 0 14 12 1 6 0 0 0 14 17 1 0 0 0 0 2 21 1 1 0 0 0 3 22 1 6 0 0 0 4 23 1 6 0 0 0 8 24 1 6 0 0 0 11 25 1 1 0 0 0 13 26 1 6 0 0 0 19 27 1 0 0 0 0 1 2 1 0 0 0 0 27 28 1 0 0 0 0 1 3 1 0 0 0 0 27 29 2 0 0 0 0 1 4 1 0 0 0 0 28 30 1 0 0 0 0 1 5 1 6 0 0 0 30 31 1 0 0 0 0 2 6 1 6 0 0 0 31 32 2 0 0 0 0 2 7 1 0 0 0 0 31 33 1 0 0 0 0 > C19H28O8 > 384.43 > 88495-63-0 > ARTESUNATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.0023 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0.0023 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0.8668 1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8668 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8668 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0.8668 -1.0004 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7311 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0.8691 1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7311 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7311 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8692 -1.9971 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 9 10 1 0 0 0 0 > C7H4ClFO2 > 174.559 > 102940-86-3 > 2-CHLORO-3-FLUOROBENZOIC ACID $$$$ -- StrEd -- 35 39 0 0 1 0 0 0 0 0 0 2.5825 0.1386 0.0000 C 0 0 2 0 0 0 0 0 0 3.4426 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 2.5825 1.1297 0.0000 C 0 0 2 0 0 0 0 0 0 1.7226 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 4.3026 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 3.4426 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 1.7226 1.6301 0.0000 O 0 0 0 0 0 0 0 0 0 3.4426 1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0.8624 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 5.1627 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 4.3026 -1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0.8624 1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 3.4377 2.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0.0025 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 5.1627 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 6.0227 0.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0.0025 1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8577 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 6.0227 -1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 5.8429 1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8577 1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7176 -0.3620 0.0000 C 0 0 1 0 0 0 0 0 0 -2.5776 0.1386 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7176 -1.3581 0.0000 C 0 0 2 0 0 0 0 0 0 -3.4375 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5776 -1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8577 -1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4375 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3026 0.1386 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5776 -2.8449 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3026 -1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1625 -0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1625 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3026 -2.8449 0.0000 O 0 0 0 0 0 0 0 0 0 -6.0227 0.1386 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 22 18 1 6 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 1 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 9 12 2 0 0 0 0 11 15 1 0 0 0 0 18 21 1 0 0 0 0 26 28 1 0 0 0 0 32 33 1 0 0 0 0 > C25H22O10 > 482.44 > 22888-70-6 > SILYBIN $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -1.2952 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4333 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1450 -0.0169 0.0000 F 0 0 0 0 0 0 0 0 0 -1.0520 -1.5191 0.0000 F 0 0 0 0 0 0 0 0 0 -1.5407 -1.5094 0.0000 F 0 0 0 0 0 0 0 0 0 0.4261 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4333 0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 1.2856 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0.4261 -1.4854 0.0000 F 0 0 0 0 0 0 0 0 0 0.4261 1.4902 0.0000 C 0 0 0 0 0 0 0 0 0 1.2856 1.0063 0.0000 C 0 0 0 0 0 0 0 0 0 2.1450 1.5191 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 10 11 2 0 0 0 0 > C7H3BrF4 > 243 > 142808-15-9 > 4-BROMO-2-FLUOROBENZOTRIFLUORIDE $$$$ -- StrEd -- 32 35 0 0 1 0 0 0 0 0 0 2.1447 0.7645 0.0000 C 0 0 2 0 0 0 0 0 0 1.2959 1.2761 0.0000 C 0 0 1 0 0 0 0 0 0 2.9935 1.2761 0.0000 C 0 0 1 0 0 0 0 0 0 2.1447 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0.4467 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 1.2959 2.2386 0.0000 C 0 0 0 0 0 0 0 0 0 2.9935 2.2386 0.0000 C 0 0 2 0 0 0 0 0 0 4.1797 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 1.2959 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0.4467 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3979 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 2.1447 2.7220 0.0000 C 0 0 0 0 0 0 0 0 0 4.0494 2.5637 0.0000 C 0 0 2 0 0 0 0 0 0 2.9971 3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 4.7360 1.8162 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3979 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2470 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 4.3582 3.6265 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2470 -0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1121 -0.6693 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1121 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9733 -2.1357 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2470 -2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7938 -1.6077 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9733 -3.1148 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6914 -2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1404 -3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7360 -3.0578 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.2633 -3.1431 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1447 1.9015 0.0000 H 0 0 0 0 0 0 0 0 0 1.3056 0.3172 0.0000 H 0 0 0 0 0 0 0 0 0 2.9980 0.3485 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 1 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 1 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 17 19 1 0 0 0 0 1 30 1 1 0 0 0 2 31 1 6 0 0 0 3 32 1 6 0 0 0 > C23H31Cl2NO3 > 440.41 > 2998-57-4 > ESTRAMUSTINE $$$$ -- StrEd -- 20 22 0 0 1 0 0 0 0 0 0 0.7193 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0.4480 -0.7105 0.0000 N 0 0 0 0 0 0 0 0 0 1.7465 0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0.2524 1.1044 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4771 -1.0346 0.0000 C 0 0 2 0 0 0 0 0 0 1.2795 -1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 2.0850 -0.7105 0.0000 N 0 0 0 0 0 0 0 0 0 2.2805 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0.7455 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3059 -0.5005 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7456 -1.9624 0.0000 C 0 0 1 0 0 0 0 0 0 1.7581 2.0033 0.0000 N 0 0 0 0 0 0 0 0 0 3.2902 1.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0.2262 2.8904 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1084 -1.1192 0.0000 C 0 0 1 0 0 0 0 0 0 -1.7290 -2.0588 0.0000 C 0 0 1 0 0 0 0 0 0 -0.1241 -2.7212 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0509 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2483 -2.8904 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2902 0.1036 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 6 0 0 0 15 18 1 1 0 0 0 16 19 1 6 0 0 0 18 20 1 0 0 0 0 6 7 2 0 0 0 0 9 12 1 0 0 0 0 15 16 1 0 0 0 0 > C10H12FN5O4 > 285.235 > 146-78-1 > 2-FLUOROADENOSINE $$$$ -- StrEd -- 24 26 0 0 1 0 0 0 0 0 0 -1.1892 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2170 1.8551 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6836 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6937 0.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0.6139 1.2698 0.0000 C 0 0 2 0 0 0 0 0 0 -0.1361 2.8407 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0209 3.2309 0.0000 N 0 0 0 0 0 0 0 0 0 -2.7028 2.4943 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7164 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0.7518 0.2977 0.0000 O 0 0 0 0 0 0 0 0 0 1.5088 1.7037 0.0000 C 0 0 2 0 0 0 0 0 0 -3.2074 1.6163 0.0000 N 0 0 0 0 0 0 0 0 0 -3.1974 3.3554 0.0000 N 0 0 0 0 0 0 0 0 0 -3.2176 -0.1127 0.0000 F 0 0 0 0 0 0 0 0 0 1.7610 0.1228 0.0000 C 0 0 1 0 0 0 0 0 0 2.2084 0.9738 0.0000 C 0 0 1 0 0 0 0 0 0 1.6802 2.6895 0.0000 O 0 0 0 0 0 0 0 0 0 2.2420 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 3.2176 1.0646 0.0000 O 0 0 0 0 0 0 0 0 0 1.7476 -1.6130 0.0000 O 0 0 0 0 0 0 0 0 0 2.2521 -2.4741 0.0000 P 0 0 0 0 0 0 0 0 0 2.7601 -3.3554 0.0000 O 0 0 0 0 0 0 0 0 0 1.3741 -2.9753 0.0000 O 0 0 0 0 0 0 0 0 0 3.1132 -1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 2 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 1 0 0 0 15 18 1 1 0 0 0 16 19 1 6 0 0 0 18 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 6 7 2 0 0 0 0 9 12 1 0 0 0 0 15 16 1 0 0 0 0 > C10H13FN5O7P > 365.21 > 13311-84-7 > FLUDARABINE PHOSPHATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.2442 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0.2564 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0.2443 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2382 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 1.2551 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 1.2551 1.3044 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7412 1.2875 0.0000 N 0 0 0 0 0 0 0 0 0 1.7533 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 1.7701 -1.3044 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7425 1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 2.7425 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 > C7H7NO3 > 153.138 > 3343-59-7 > 3,4-DIHYDROXYBENZALDOXIME $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.2443 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2484 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0.2492 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0.2780 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7418 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2443 -1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 1.2555 1.3181 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2484 -1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 1.7659 2.1752 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7659 -2.1752 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 6 8 1 0 0 0 0 > C7H6INO > 247.035 > 4-IODOBENZALDEHYDE OXIME $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.0012 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8656 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0.8681 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7324 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8656 1.4988 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8656 -1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 1.7324 -0.0012 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7324 -0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5968 0.5020 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5968 0.5020 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 7 9 1 0 0 0 0 > C7H5Cl2NO > 190.028 > 4414-54-4 > 2,3-DICHLOROBENZALDOXIME $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 -0.5023 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5023 -0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0.5023 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3750 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0.5023 -0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3750 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 1.3750 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2376 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3750 1.9991 0.0000 F 0 0 0 0 0 0 0 0 0 1.3750 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2376 -0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3750 -1.9991 0.0000 F 0 0 0 0 0 0 0 0 0 2.2376 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 1.3750 1.9991 0.0000 F 0 0 0 0 0 0 0 0 0 -3.0976 1.0046 0.0000 F 0 0 0 0 0 0 0 0 0 2.2376 -0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 1.3750 -1.9991 0.0000 F 0 0 0 0 0 0 0 0 0 -3.0976 -1.0046 0.0000 F 0 0 0 0 0 0 0 0 0 3.0976 1.0046 0.0000 F 0 0 0 0 0 0 0 0 0 3.0976 -1.0046 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 16 20 1 0 0 0 0 3 5 2 0 0 0 0 8 11 1 0 0 0 0 13 16 1 0 0 0 0 > C12F8 > 296.119 > 13628-92-7 > OCTAFLUOROBIPHENYLENE $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 -0.8692 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7336 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8692 1.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0.8644 0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7336 -1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8692 -1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 1.7336 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0.8644 1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 1.7336 1.7493 0.0000 N 0 0 0 0 0 0 0 0 0 1.4158 -1.4892 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 7 9 1 0 0 0 0 > C9H14ClNO2 > 203.668 > 1836-62-0 > 2-(2-METHOXYPHENOXY)ETHYLAMINE HYDROCHLORIDE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4298 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0.4321 -0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 -1.7370 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2916 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1775 -0.7740 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4321 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2916 -2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1775 1.2435 0.0000 O 0 0 0 0 0 0 0 0 0 1.3156 1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1775 2.2377 0.0000 C 0 0 0 0 0 0 0 0 0 2.1775 0.7595 0.0000 O 0 0 0 0 0 0 0 0 0 1.3156 2.2377 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 7 9 1 0 0 0 0 > C9H9BrO4 > 261.072 > 56518-42-4 > 4-BROMO-3,5-DIMETHOXYBENZOIC ACID $$$$ -- StrEd -- 39 42 0 0 1 0 0 0 0 0 0 -0.7869 0.9488 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6796 1.0984 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2511 1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3549 0.0769 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4975 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6796 2.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0.7329 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7203 2.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0.6250 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6872 -0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4975 -0.4919 0.0000 C 0 0 2 0 0 0 0 0 0 -3.4028 0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3106 2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 1.1812 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 1.3060 2.5806 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1766 3.5397 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7044 -1.1439 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4899 -0.9944 0.0000 N 0 0 0 0 0 0 0 0 0 -3.8677 1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4235 2.6346 0.0000 C 0 0 0 0 0 0 0 0 0 2.1862 0.7579 0.0000 O 0 0 0 0 0 0 0 0 0 2.3065 2.5806 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3618 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 -4.8477 1.4803 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9882 3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 2.6803 -0.0768 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1964 -0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3618 0.4920 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9804 3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 2.1986 -0.9362 0.0000 O 0 0 0 0 0 0 0 0 0 3.6768 -0.0684 0.0000 C 0 0 1 0 0 0 0 0 0 2.6968 -1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 4.1792 -0.9362 0.0000 C 0 0 2 0 0 0 0 0 0 4.1334 0.7703 0.0000 O 0 0 0 0 0 0 0 0 0 3.6975 -1.8207 0.0000 C 0 0 2 0 0 0 0 0 0 2.2526 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 5.1964 -0.9238 0.0000 O 0 0 0 0 0 0 0 0 0 4.1792 -2.7010 0.0000 O 0 0 0 0 0 0 0 0 0 2.7383 -3.5397 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 6 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 26 21 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 6 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 1 0 0 0 35 38 1 6 0 0 0 36 39 1 0 0 0 0 9 14 2 0 0 0 0 11 17 1 0 0 0 0 19 20 1 0 0 0 0 33 35 1 0 0 0 0 > C27H33NO11 > 547.56 > 477-29-2 > COLCHICOSIDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.8607 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0.8607 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 1.7250 -0.5224 0.0000 F 0 0 0 0 0 0 0 0 0 0.0012 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 1.7250 1.5048 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8655 -0.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -1.5048 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8655 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7250 1.5048 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C6H3BrF2O > 208.99 > 186590-26-1 > 5-BROMO-2,3-DIFLUOROPHENOL $$$$ -- StrEd -- 45 48 0 0 1 0 0 0 0 0 0 1.2829 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 1.2829 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 2.1536 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0.4249 -1.7520 0.0000 O 0 3 0 0 0 0 0 0 0 0.4249 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 2.1536 0.2514 0.0000 O 0 0 0 0 0 0 0 0 0 3.0244 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 2.1536 -2.7581 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4460 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4460 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 2.1536 1.2490 0.0000 C 0 0 2 0 0 0 0 0 0 3.8825 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 3.0244 -3.2696 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3040 -1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3040 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 3.0244 1.7562 0.0000 O 0 0 0 0 0 0 0 0 0 1.2829 1.7562 0.0000 C 0 0 1 0 0 0 0 0 0 3.8825 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 4.7533 -1.2660 0.0000 O 0 0 0 0 0 0 0 0 0 3.0244 -4.2545 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1791 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3040 1.2490 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1791 -0.2472 0.0000 C 0 0 0 0 0 0 0 0 0 3.0244 2.7624 0.0000 C 0 0 1 0 0 0 0 0 0 1.2829 2.7539 0.0000 C 0 0 2 0 0 0 0 0 0 0.4122 1.2703 0.0000 O 0 0 0 0 0 0 0 0 0 4.7659 -3.2314 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0371 -1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1791 1.7562 0.0000 C 0 0 2 0 0 0 0 0 0 2.1536 3.2739 0.0000 C 0 0 2 0 0 0 0 0 0 3.8825 3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0.3994 3.2401 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0497 1.2490 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1791 2.7539 0.0000 C 0 0 1 0 0 0 0 0 0 2.1536 4.2545 0.0000 O 0 0 0 0 0 0 0 0 0 4.7533 2.7877 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8953 1.7437 0.0000 C 0 0 1 0 0 0 0 0 0 -3.0371 3.2527 0.0000 C 0 0 2 0 0 0 0 0 0 -1.3040 3.2612 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8953 2.7413 0.0000 C 0 0 2 0 0 0 0 0 0 -4.7533 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0371 4.2334 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7659 3.2401 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7533 0.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0.3825 -2.6990 0.0000 Cl 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 11 6 1 1 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 6 0 0 0 18 27 1 0 0 0 0 21 28 1 0 0 0 0 29 22 1 6 0 0 0 24 30 1 0 0 0 0 24 31 1 1 0 0 0 25 32 1 1 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 6 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 1 0 0 0 37 40 1 0 0 0 0 37 41 1 6 0 0 0 38 42 1 6 0 0 0 40 43 1 1 0 0 0 41 44 1 0 0 0 0 9 10 2 0 0 0 0 13 18 2 0 0 0 0 21 23 1 0 0 0 0 25 30 1 0 0 0 0 38 40 1 0 0 0 0 > C27H31ClO17 > 662.99 > 17670-06-3 > DELPHIN $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0060 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8631 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0.0060 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0.8751 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7250 0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8631 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 1.7250 0.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0.8751 1.4987 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7250 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5941 0.5044 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5941 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5941 -1.4698 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 6 9 2 0 0 0 0 > C8H8ClNO2 > 185.61 > 84228-44-4 > METHYL 4-AMINO-3-CHLOROBENZOATE $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0 0 -1.6910 -1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7525 -1.3527 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6910 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5714 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1615 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4448 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7525 -2.9859 0.0000 N 0 0 0 0 0 0 0 0 0 -2.5714 -3.1748 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4429 -1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0.5241 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4429 -2.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0.8439 0.7648 0.0000 N 0 0 0 0 0 0 0 0 0 1.8098 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0.1706 1.4991 0.0000 C 0 0 0 0 0 0 0 0 0 2.4739 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0.4722 2.4405 0.0000 C 0 0 0 0 0 0 0 0 0 3.4429 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1919 3.1748 0.0000 C 0 0 0 0 0 0 0 0 0 1.3314 -1.1638 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 > C16H25ClN2 > 280.841 > 7558-73-8 > N,N-DIPROPYLTRYPTAMINE HYDROCHLORIDE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 -1.2678 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2678 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3053 -0.5513 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1203 -0.7521 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3053 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1203 1.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0.2613 0.2709 0.0000 N 0 0 0 0 0 0 0 0 0 0.0220 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0003 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0.0220 2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0003 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 1.0011 -1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0.9707 2.1272 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5884 2.8064 0.0000 O 0 0 0 0 0 0 0 0 0 1.3531 -2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 1.6638 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 2.3458 -2.8064 0.0000 C 0 0 0 0 0 0 0 0 0 2.6565 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 3.0003 -2.0281 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 5 7 2 0 0 0 0 9 11 1 0 0 0 0 18 19 1 0 0 0 0 > C15H12N2O2 > 252.273 > 1-BENZYL INDAZOLYL-3-CARBOXYLIC ACID $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 -1.2692 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2692 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3051 -0.7396 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1212 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3051 0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1212 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0.2648 0.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0.0201 -1.6751 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0048 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0.0201 1.8190 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0048 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 1.0044 -1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0.9757 1.9456 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5871 2.6277 0.0000 O 0 0 0 0 0 0 0 0 0 1.6721 -1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 1.3585 -2.7975 0.0000 C 0 0 0 0 0 0 0 0 0 1.3412 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 2.6651 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 2.3514 -2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 2.3082 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 3.0048 -2.2162 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 5 7 2 0 0 0 0 9 11 1 0 0 0 0 19 21 2 0 0 0 0 > C17H16N2O2 > 280.326 > 1-BENZYL-1H-INDAZOL-3-CARBONIC ACID ETHYL ESTER $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0096 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0096 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8808 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0.8447 -1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8808 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 0.7822 0.0000 B 0 0 0 0 0 0 0 0 0 -1.7376 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 1.7039 -1.7761 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7376 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0.8640 1.7761 0.0000 O 0 0 0 0 0 0 0 0 0 1.7376 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 > C7H6BNO2 > 146.941 > 138642-62-3 > 2-CYANOPHENYLBORONIC ACID $$$$ -- StrEd -- 22 24 0 0 1 0 0 0 0 0 0 1.3132 0.4730 0.0000 C 0 0 2 0 0 0 0 0 0 1.7368 -0.4009 0.0000 C 0 0 2 0 0 0 0 0 0 0.3431 0.6897 0.0000 C 0 0 2 0 0 0 0 0 0 2.0282 1.1687 0.0000 C 0 0 0 0 0 0 0 0 0 1.1111 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 1.3132 -1.2988 0.0000 C 0 0 1 0 0 0 0 0 0 2.7023 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4080 0.0758 0.0000 C 0 0 1 0 0 0 0 0 0 0.0974 1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 2.9117 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 1.8838 2.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0.3503 -1.5227 0.0000 C 0 0 0 0 0 0 0 0 0 1.9247 -2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4080 -0.9111 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3397 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3469 -1.2218 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9439 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6550 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9117 -0.4009 0.0000 O 0 0 0 0 0 0 0 0 0 2.5145 -1.2025 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7017 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 -0.6463 -1.9777 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 6 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 19 2 0 0 0 0 7 10 2 0 0 0 0 12 14 1 0 0 0 0 16 17 1 0 0 0 0 2 20 1 6 0 0 0 8 21 1 6 0 0 0 14 22 1 6 0 0 0 > C15H18O4 > 262.306 > 6754-13-8 > HELENALIN $$$$ -- StrEd -- 31 30 0 0 1 0 0 0 0 0 0 2.1853 0.7551 0.0000 N 0 0 0 0 0 0 0 0 0 2.9805 1.3409 0.0000 C 0 0 1 0 0 0 0 0 0 2.1853 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 1.3408 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 2.6418 2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 3.8630 0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 1.3181 -0.7322 0.0000 C 0 0 1 0 0 0 0 0 0 2.9917 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 1.6566 2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 4.7569 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 3.8705 -0.1464 0.0000 O 0 0 0 0 0 0 0 0 0 0.4469 -0.2300 0.0000 N 0 0 0 0 0 0 0 0 0 1.3181 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4242 -0.7322 0.0000 C 0 0 1 0 0 0 0 0 0 2.1472 -2.3109 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2953 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4242 -1.7516 0.0000 C 0 0 0 0 0 0 0 0 0 2.9917 -1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1550 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2649 -2.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0.4469 -2.2462 0.0000 O 0 0 0 0 0 0 0 0 0 3.8514 -2.2995 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0338 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 4.6922 -1.7935 0.0000 N 0 0 0 0 0 0 0 0 0 -3.0338 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8971 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8971 1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7569 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7569 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9307 1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8882 1.9990 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 6 0 0 0 14 12 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 5 9 1 0 0 0 0 28 29 1 0 0 0 0 > C21H35N3O7 > 441.52 > 83915-83-7 > LISINOPRIL DIHYDRATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3948 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0.3948 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4622 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 1.2856 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4622 -1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 1.2447 -1.5180 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3218 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 1.2856 1.5180 0.0000 O 0 0 0 0 0 0 0 0 0 2.1716 0.0614 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.3218 -1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1716 0.5164 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C7H3Cl2FO > 193.004 > 394-29-6 > 5-CHLORO-2-FLUOROBENZOYL CHLORIDE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -0.6875 0.8608 0.0000 C 0 0 1 0 0 0 0 0 0 0.1240 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6337 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3087 0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0.1240 -0.4635 0.0000 C 0 0 2 0 0 0 0 0 0 0.9789 0.9715 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6337 -0.4635 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3087 -0.9138 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6658 -0.8126 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3745 -1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 1.8384 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2935 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 2.7149 0.9595 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6875 1.8240 0.0000 H 0 0 0 0 0 0 0 0 0 1.0896 -0.8609 0.0000 H 0 0 0 0 0 0 0 0 0 -2.7149 -0.8753 0.0000 H 0 0 0 0 0 0 0 0 0 -2.0118 -1.8240 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 1 14 1 1 0 0 0 5 15 1 6 0 0 0 7 16 1 6 0 0 0 8 17 1 1 0 0 0 > C12H21N > 179.305 > 2-ADAMANTANYLETHYLAMINE $$$$ -- StrEd -- 22 22 0 0 1 0 0 0 0 0 0 -0.8695 0.9987 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7443 0.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0.0055 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8695 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6055 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7443 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0.8695 0.9932 0.0000 N 0 0 0 0 0 0 0 0 0 0.0055 -0.5089 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7306 2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6055 2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6055 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 1.7306 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6055 -2.0002 0.0000 C 0 0 0 0 0 0 0 0 0 1.7306 -0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 2.6055 0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4666 -2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 2.5917 -1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0.8750 -1.0152 0.0000 C 0 0 0 0 0 0 0 0 0 3.4666 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 2.6137 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 3.4666 -0.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0.8116 1.7278 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 9 10 1 0 0 0 0 19 21 2 0 0 0 0 > C18H29ClN2O > 324.89 > 27262-47-1 > LEVOBUPIVACAINE HYDROCHLORIDE $$$$ -- StrEd -- 30 31 0 0 0 0 0 0 0 0 0 0.2742 0.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0.2823 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 1.1433 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5544 1.0195 0.0000 N 0 0 0 0 0 0 0 0 0 1.1352 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5911 -1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 1.1433 1.9780 0.0000 N 0 0 0 0 0 0 0 0 0 -0.5544 2.0106 0.0000 O 0 0 0 0 0 0 0 0 0 1.1352 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 1.9840 -0.5361 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.6194 -2.0105 0.0000 C 0 0 0 0 0 0 0 0 0 1.9719 2.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0.3351 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4276 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0.2497 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 1.6714 3.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0.6966 3.5336 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3293 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0.2497 -3.5336 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.1905 2.4573 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3293 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0476 1.9699 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1905 3.4524 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.1905 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0597 0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9167 0.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.0841 0.9951 0.0000 N 0 3 0 0 0 0 0 0 0 3.2149 1.4461 0.0000 O 0 0 0 0 0 0 0 0 0 4.0841 -0.0609 0.0000 O 0 0 0 0 0 0 0 0 0 4.9167 1.4623 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 11 15 1 0 0 0 0 16 17 1 0 0 0 0 24 25 2 0 0 0 0 > C18H14Cl4N4O4 > 492.14 > 64211-45-6 > OXICONAZOLE NITRATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 1.3013 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.4298 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 1.3013 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 2.1632 -0.5032 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4322 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.4298 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 2.1632 1.4976 0.0000 F 0 0 0 0 0 0 0 0 0 2.1632 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4322 0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2965 -0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1632 -1.0039 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 3 0 0 0 0 6 9 2 0 0 0 0 > C8H6FNO > 151.14 > 243128-37-2 > 4-FLUORO-3-METHOXYBENZONITRILE $$$$ -- StrEd -- 9 9 0 0 0 0 0 0 0 0 0 0.4344 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0.4344 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4392 -1.0084 0.0000 N 0 0 0 0 0 0 0 0 0 1.2935 -1.0084 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4392 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2985 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 2.1576 -0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2985 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1576 1.0084 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 6 8 1 0 0 0 0 > C6H6BrNO > 188.024 > 13472-85-0 > 5-BROMO-2-METHOXYPYRIDINE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.0104 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0.0104 -1.4909 0.0000 N 0 0 0 0 0 0 0 0 0 0.8719 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8719 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8719 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0.8719 -1.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0.8719 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8719 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8719 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0.8719 -2.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0.0104 1.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0.0104 -3.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0.0104 2.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0.0104 3.4821 0.0000 N 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 3 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 > C11H13N3 > 187.244 > 68104-63-2 > 1-(4-CYANOPHENYL)PIPERAZINE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.8620 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0.8648 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0014 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 1.7224 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0014 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 1.7309 0.9977 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8648 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 2.5943 -0.5088 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8648 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 2.5943 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7309 -1.0034 0.0000 O 0 0 0 0 0 0 0 0 0 3.4662 0.9891 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.5943 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4662 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 > C12H11BrO > 251.123 > 2-BROMO-6-ETHOXYNAPHTHALENE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.4418 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4418 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0.4345 0.5129 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3061 0.5129 0.0000 N 0 3 0 0 0 0 0 0 0 0.4345 -1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3061 -1.5046 0.0000 Br 0 0 0 0 0 0 0 0 0 1.2916 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3061 1.5046 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1607 0.0385 0.0000 O 0 5 0 0 0 0 0 0 0 1.2916 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 2.1607 0.5129 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 7 10 1 0 0 0 0 > C6H5BrN2O2 > 217.022 > 53324-38-2 > 4-BROMO-3-NITROANILINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.8786 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8786 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0072 -0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7451 -0.5140 0.0000 N 0 3 0 0 0 0 0 0 0 -0.0072 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7451 1.4983 0.0000 I 0 0 0 0 0 0 0 0 0 0.8641 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7451 -1.4983 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5947 -0.0253 0.0000 O 0 5 0 0 0 0 0 0 0 0.8641 0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 1.7234 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 2.5947 1.0097 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 10 1 0 0 0 0 > C7H5BrINO2 > 341.93 > 214279-41-1 > ALPHA-BROMO-3-IODO-4-NITROTOLUENE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.9149 0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 1.7769 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 1.1317 -0.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 2.5257 -0.0446 0.0000 C 0 0 0 0 0 0 0 0 0 1.8733 1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 2.1284 -0.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0.4695 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8042 -0.0831 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1132 1.5036 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7215 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5257 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 5 7 1 0 0 0 0 > C9H13NO2 > 167.208 > 2199-51-1 > 2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID ETHYL ESTER $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.0096 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8471 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0.7556 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0.0096 1.0228 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7302 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6377 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0.3561 -1.5449 0.0000 C 0 0 0 0 0 0 0 0 0 1.7302 -0.4187 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8663 1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0.8735 1.5449 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7302 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 > C9H8O2 > 148.161 > 7-HYDROXY-1-INDANONE $$$$ -- StrEd -- 12 13 0 0 0 0 0 0 0 0 0 0.0012 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8653 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0.8653 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0.8653 -1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8653 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7318 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 1.7318 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 1.7318 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7318 -0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5983 1.0001 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5983 -1.0001 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 > C9H5BrO2 > 225.042 > 6-BROMOCOUMARIN $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 0.4194 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 -0.4864 0.0000 O 0 0 0 0 0 0 0 0 0 1.2733 -0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0.4194 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 2.1804 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 1.2733 -2.4874 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2861 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 2.1804 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 3.0470 -0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2861 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1274 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 3.0470 -2.4749 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.1400 2.4874 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0344 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0470 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 7 9 1 0 0 0 0 15 16 2 0 0 0 0 > C14H13BrO > 277.161 > 17671-75-9 > 5-BENZYLOXY-2-BROMOTOLUENE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4322 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0.4322 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 1.2988 -0.7523 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4321 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 1.2988 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2963 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 -1.7465 0.0000 O 0 0 0 0 0 0 0 0 0 1.2988 -1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2963 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 2.1630 0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 1.2988 2.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0.4322 -2.2593 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1630 1.2651 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 7 10 2 0 0 0 0 > C9H9BrO4 > 261.072 > 5-BROMO-2,3-DIMETHOXYBENZOIC ACID $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4162 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4443 -0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0.4162 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3048 -0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4443 -1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4443 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 1.3048 1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3048 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4443 -2.5027 0.0000 N 0 0 0 0 0 0 0 0 0 1.3048 2.5027 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 3 0 0 0 0 7 10 1 0 0 0 0 6 8 1 0 0 0 0 > C8H7NO > 133.15 > 874-97-5 > 3-CYANOBENZYL ALCOHOL $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4286 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4286 0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0.4286 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 1.3195 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2883 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4286 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4286 -1.2280 0.0000 C 0 0 0 0 0 0 0 0 0 1.3195 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 2.1792 0.2769 0.0000 O 0 0 0 0 0 0 0 0 0 1.3195 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2883 -0.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0.4286 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 1.3195 -2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1792 -1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 7 11 1 0 0 0 0 > C10H12O4 > 196.203 > 2,6-DIMETHOXY-4-METHYLBENZOIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.8594 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0.0001 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0.8594 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 1.7478 0.7656 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8570 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0.0001 1.7477 0.0000 O 0 0 0 0 0 0 0 0 0 0.0001 -1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 1.7478 -1.1965 0.0000 O 0 0 0 0 0 0 0 0 0 1.7478 1.7477 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8570 -0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0.8594 2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 1.7478 -2.2364 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7478 -1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 > C10H12O3 > 180.203 > 6937-96-8 > 2,6-DIMETHOXY-4-METHYLBENZALDEHYDE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -1.3325 -1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5477 -0.3587 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3478 -0.9148 0.0000 C 0 0 2 0 0 0 0 0 0 -2.1678 -1.7164 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5549 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0.3094 -0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3575 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0.5549 -1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0.3190 0.9124 0.0000 C 0 0 1 0 0 0 0 0 0 1.2145 -0.4454 0.0000 C 0 0 2 0 0 0 0 0 0 1.2313 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 2.0570 1.0785 0.0000 O 0 0 0 0 0 0 0 0 0 -1.4841 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 -0.4056 -1.9210 0.0000 H 0 0 0 0 0 0 0 0 0 0.3407 1.9210 0.0000 H 0 0 0 0 0 0 0 0 0 2.1678 -0.7871 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 2 13 1 6 0 0 0 3 14 1 1 0 0 0 9 15 1 1 0 0 0 10 16 1 6 0 0 0 > C10H12O2 > 164.204 > 2,6-ADAMANTANEDIONE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -0.0229 0.6572 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0157 1.6489 0.0000 N 0 3 0 0 0 0 0 0 0 -0.8966 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0.8895 0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6993 -0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8412 2.1809 0.0000 O 0 0 0 0 0 0 0 0 0 0.8895 2.0629 0.0000 O 0 5 0 0 0 0 0 0 0 -0.8895 -0.6138 0.0000 C 0 0 1 0 0 0 0 0 0 0.8750 -0.7029 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6897 -1.1698 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0325 -0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6766 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0.2154 -1.5455 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8258 -0.2576 0.0000 H 0 0 0 0 0 0 0 0 0 1.8258 -1.0447 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7474 -2.1809 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 6 0 0 0 9 15 1 6 0 0 0 10 16 1 1 0 0 0 > C10H15NO2 > 181.235 > 7575-82-8 > 1-NITROADAMANTANE $$$$ -- StrEd -- 17 17 0 0 0 0 0 0 0 0 0 -0.2163 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2163 -0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0.7508 0.3535 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1043 0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0.7508 -1.2709 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0459 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 1.3322 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 1.0546 1.2796 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9720 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9720 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 2.0392 1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8310 0.4966 0.0000 O 0 0 0 0 0 0 0 0 0 2.7082 0.7245 0.0000 N 0 0 0 0 0 0 0 0 0 -3.6811 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 2.4015 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 3.6811 0.9261 0.0000 C 0 0 0 0 0 0 0 0 0 1.6945 -1.3760 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 13 11 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 5 7 1 0 0 0 0 9 10 1 0 0 0 0 > C13H19ClN2O > 254.759 > 5-METHOXY-N,N-DIMETHYLTRYPTAMINE HYDROCHLORIDE $$$$ -- StrEd -- 18 18 0 0 0 0 0 0 0 0 0 -0.1999 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0.7396 -0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1999 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0821 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 1.3145 -0.9971 0.0000 C 0 0 0 0 0 0 0 0 0 1.0446 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0.7396 -1.8018 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0821 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9442 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 2.3115 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0.3748 1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9442 -1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8089 0.0200 0.0000 O 0 0 0 0 0 0 0 0 0 2.8089 -1.8793 0.0000 O 0 0 0 0 0 0 0 0 0 2.8089 -0.1324 0.0000 O 0 0 0 0 0 0 0 0 0 0.6622 2.4541 0.0000 N 0 0 0 0 0 0 0 0 0 -2.8089 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 1.2569 -2.4541 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 5 7 1 0 0 0 0 9 12 1 0 0 0 0 > C12H15ClN2O3 > 270.715 > 3-(2-AMINOETHYL)-5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID HYDROCHLORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4273 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.4273 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4394 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 0.5008 0.0000 B 0 0 0 0 0 0 0 0 0 -0.4394 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 -1.4879 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3037 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 1.2917 1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 2.1728 0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3037 -0.9968 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1728 -1.4879 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C6H5BF2O2 > 157.912 > 121219-16-7 > 2,4-DIFLUOROPHENYLBORONIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4141 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0.4141 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4478 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 1.3025 0.5176 0.0000 B 0 0 0 0 0 0 0 0 0 -0.4478 -1.5216 0.0000 C 0 0 0 0 0 0 0 0 0 1.2712 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3050 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 1.3025 1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 2.1596 0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3050 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1596 -1.4662 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 10 2 0 0 0 0 > C7H8BFO2 > 153.949 > 139911-29-8 > 4-FLUORO-2-METHYLPHENYLBORONIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0085 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0.0085 0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8615 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0.8700 -1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8615 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7231 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 1.7316 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7231 0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 2.5931 -1.2575 0.0000 O 0 0 0 0 0 0 0 0 0 1.7316 0.2481 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5875 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 3.4491 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4491 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 3 0 0 0 0 6 8 1 0 0 0 0 > C10H9NO2 > 175.187 > 52798-01-3 > METHYL (4-CYANOPHENYL)ACETATE $$$$ -- StrEd -- 11 12 0 0 0 0 0 0 0 0 0 0.5356 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0.5356 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3286 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 1.5080 0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3286 -1.5116 0.0000 C 0 0 0 0 0 0 0 0 0 1.5080 -1.3071 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1951 -0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 2.0592 -0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1951 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0592 0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0592 1.5116 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 > C9H7NO > 145.161 > 1196-69-6 > INDOLE-5-CARBOXALDEHYDE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 0.0000 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8692 -0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 1.7386 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8692 -2.4892 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7386 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0210 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 1.7177 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 1.7386 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 -3.4877 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7386 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0210 1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 1.7177 1.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 2.4962 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9112 2.4962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.8868 3.4877 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 16 17 1 0 0 0 0 > C16H12Cl2O > 291.176 > 124379-29-9 > 4-(3,4-DICHLOROPHENYL)-1-TETRALONE $$$$ -- StrEd -- 14 13 0 0 0 0 0 0 0 0 0 -0.3991 0.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0.4738 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3991 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3420 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 1.3010 0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0.4738 1.9774 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3178 -0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5662 1.7964 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1836 0.2072 0.0000 O 0 0 0 0 0 0 0 0 0 2.1836 0.8995 0.0000 O 0 0 0 0 0 0 0 0 0 1.3010 -0.5450 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1618 -0.4461 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3178 -1.9774 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4035 1.4873 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 1 14 1 0 0 0 0 > C6H8O8 > 208.125 > 6205-14-7 > HYDROXYCITRIC ACID $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 -0.0011 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0011 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0.8463 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8487 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8487 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0.8463 -1.5073 0.0000 O 0 0 0 0 0 0 0 0 0 1.7228 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0.8463 1.5073 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7253 -0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7253 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 1.7228 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 2.6018 0.4840 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.6018 0.4840 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.6018 -1.5073 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 7 11 2 0 0 0 0 9 10 1 0 0 0 0 > C10H6BrClO2 > 273.513 > 3-BROMO-6-CHLORO-7-METHYLCHROMONE $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0 0 0.8670 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0156 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0.8670 -1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 1.7219 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8705 -0.2641 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0156 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 1.7219 -1.7411 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0469 -1.7411 0.0000 O 0 0 0 0 0 0 0 0 0 2.5769 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7219 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8705 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0.9017 1.7377 0.0000 O 0 0 0 0 0 0 0 0 0 2.5769 -1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0469 -2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7219 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5769 -0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8705 2.7559 0.0000 O 0 0 0 0 0 0 0 0 0 3.4596 -1.7411 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5769 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4318 0.2259 0.0000 C 0 0 0 0 0 0 0 0 0 4.3144 -1.2511 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4318 1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3144 1.7377 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3144 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 9 13 2 0 0 0 0 11 15 1 0 0 0 0 20 22 1 0 0 0 0 > C18H16O6 > 328.32 > 3-HYDROXY-6,2',4'-TRIMETHOXYFLAVONE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 0.0313 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0.0361 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0.9774 0.3443 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8354 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8354 -1.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0.9895 -1.2688 0.0000 N 0 0 0 0 0 0 0 0 0 1.5697 -0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 1.2832 1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6973 0.0312 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8354 1.5432 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6973 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8354 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 2.2606 1.5143 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5664 -1.4686 0.0000 O 0 0 0 0 0 0 0 0 0 2.5664 2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 6 7 2 0 0 0 0 9 11 1 0 0 0 0 > C9H12N4O2 > 208.22 > 55242-64-3 > 3-METHYL-7-PROPYLXANTHINE $$$$ -- StrEd -- 13 12 0 0 0 0 0 0 0 0 0 0.4466 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0.4466 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4394 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 1.3037 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4442 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3012 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 2.1656 0.7367 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4442 -1.7647 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3012 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1656 1.2471 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3156 -2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1656 2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 1.5372 -0.9919 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 6 9 1 0 0 0 0 > C9H14ClNO2 > 203.668 > 3,5-DIMETHOXYBENZYLAMINE HYDROCHLORIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4344 -0.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0.4320 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2961 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4344 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0.4320 -1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 1.3009 -0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2961 -1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0.4272 1.2503 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4344 -2.2371 0.0000 C 0 0 0 0 0 0 0 0 0 1.2961 -2.2395 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1674 -2.2540 0.0000 Br 0 0 0 0 0 0 0 0 0 0.4272 2.2540 0.0000 O 0 0 0 0 0 0 0 0 0 2.1674 -1.7485 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 7 9 1 0 0 0 0 > C8H8BrNO3 > 246.06 > 5-BROMO-2-HYDROXY-3-METHOXYBENZALDEHYDE OXIME $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.8716 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7288 0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8620 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0048 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5932 -0.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7288 1.2449 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7288 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0.8716 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5932 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5932 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 1.7288 0.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0.8716 -1.2449 0.0000 O 0 0 0 0 0 0 0 0 0 2.5932 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 11 13 1 0 0 0 0 7 9 2 0 0 0 0 > C10H12O3 > 180.203 > 27798-60-3 > 2-METHOXYPHENYLACETIC ACID METHYL ESTER $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.0023 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8645 -0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0.8717 -0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0.6237 0.9139 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6501 0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8573 -1.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0.8717 -1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 1.6278 0.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0.2697 1.8627 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6326 0.7188 0.0000 O 0 0 0 0 0 0 0 0 0 -0.3130 1.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0.0168 -1.8627 0.0000 O 0 0 0 0 0 0 0 0 0 1.9770 -0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9770 -0.2252 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 7 12 1 0 0 0 0 > C9H14O5 > 202.207 > 149777-00-4 > TETRAHYDROPYRAN-4,4-DICARBOXYLIC ACID DIMETHYL ESTER $$$$ -- StrEd -- 19 22 0 0 0 0 0 0 0 0 0 -0.0333 0.1505 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0333 1.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0.8828 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7018 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9015 -0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0.7816 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8456 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0.8774 -1.2157 0.0000 C 0 0 1 0 0 0 0 0 0 -0.6884 -1.6817 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8935 -1.1225 0.0000 C 0 0 1 0 0 0 0 0 0 0.4407 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 1.7350 1.4740 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5606 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0.2117 -2.0439 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0333 -1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6738 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 1.8228 -1.5485 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7523 -2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8228 -0.7683 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 8 17 1 6 0 0 0 9 18 1 1 0 0 0 10 19 1 6 0 0 0 > C14H21NO > 219.327 > 1-(1-ADAMANTYL)PYRROLIDIN-2-ONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0132 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0132 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0.8486 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7418 0.7571 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 2.2402 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7418 1.7515 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7418 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 -1.7563 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7418 -2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 1 0 0 0 0 > C8H6BrNO > 212.046 > 2-BROMO-5-METHOXYBENZONITRILE $$$$ -- StrEd -- 15 17 0 0 0 0 0 0 0 0 0 0.8569 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.8616 -0.9988 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0097 0.4982 0.0000 N 0 0 0 0 0 0 0 0 0 1.7209 0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0.0024 -1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 1.7305 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8665 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 2.5849 0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 1.7089 1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8665 -1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 2.5970 -0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7330 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7330 -1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5970 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5970 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 14 15 2 0 0 0 0 > C13H10N2 > 194.236 > 6-METHYLPHENAZINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0012 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8484 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0.8484 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8484 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0.8484 -1.0218 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7342 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 1.7342 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7342 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5839 0.9544 0.0000 O 0 0 0 0 0 0 0 0 0 2.5839 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 1.7342 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 7 9 2 0 0 0 0 > C9H9ClO2 > 184.622 > 2-CHLORO-5-HYDROXYPHENYLACETONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0012 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8484 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0.8484 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8484 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0.8484 -1.0218 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.7342 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 1.7342 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7342 -0.5332 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5839 0.9544 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.5839 1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 1.7342 -0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 7 9 2 0 0 0 0 > C9H8Cl2O > 203.067 > (2,5-DICHLOROPHENYL)ACETONE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0 0 0.0081 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0.8637 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0.0081 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7054 0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8500 2.0137 0.0000 O 0 0 0 0 0 0 0 0 0 1.7245 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0.8637 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0.8637 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8365 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7054 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5609 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 1.7245 -0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5609 -0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4217 0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 2.5663 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4217 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 3.0443 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 3.4217 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 2.2024 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 9 13 1 0 0 0 0 15 17 1 0 0 0 0 > C19H22O > 266.383 > 2,6-DIMETHYL-4-TERT-BUTYLBENZOPHENONE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 0.0275 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0.0275 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8207 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0.8978 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8207 -1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0.8978 -1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6911 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8207 1.9995 0.0000 O 0 0 0 0 0 0 0 0 0 1.7709 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0.8978 1.9857 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6911 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8207 -2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 1.7709 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0.8978 -1.9996 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.5641 0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 2.6274 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5641 -1.0108 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4344 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 3.4344 0.4682 0.0000 O 0 0 0 0 0 0 0 0 0 2.6274 2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 -3.4344 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 7 11 2 0 0 0 0 9 13 2 0 0 0 0 18 21 1 0 0 0 0 > C15H7BrO5 > 347.12 > 4-BROMO-1-HYDROXYANTHRAQUINONE-2-CARBOXYLIC ACID $$$$ -- StrEd -- 8 8 0 0 0 0 0 0 0 0 0 -0.4983 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0.3106 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 -0.1926 0.8751 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4276 -0.4273 0.0000 Br 0 0 0 0 0 0 0 0 0 1.1339 -0.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0.3106 -1.6574 0.0000 Br 0 0 0 0 0 0 0 0 0 0.8282 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 1.4276 1.6574 0.0000 Br 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 5 7 2 0 0 0 0 > C2Br3N3 > 305.754 > 1,3,5-TRIBROMO-1,2,4-TRIAZINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -1.3068 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4259 -0.5535 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3068 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1707 -0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0.4259 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4091 -1.5450 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.4259 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0106 -0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0.4259 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 1.2803 1.5138 0.0000 C 0 0 0 0 0 0 0 0 0 2.1612 1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 3.0106 1.5450 0.0000 C 0 0 0 0 0 0 0 0 0 2.1612 0.0072 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 7 9 2 0 0 0 0 > C10H11ClO2 > 198.649 > (3-CHLORO-4-METHOXYPHENYL)ACETONE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > 2,5-DIPHENYL-3(4-METHOXYPHENYL)PYRONIUM TETRAFLUOROBORATE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > 2,6-DIMETHYL-4-PHENYLPYRONIUM TETRAFLUOROBORATE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 1.8209 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 1.8209 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0.9531 0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 2.7537 0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0.9531 -1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 2.7537 -1.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0.0824 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0.9531 1.4883 0.0000 Br 0 0 0 0 0 0 0 0 0 3.3431 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0.0824 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8096 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6776 -0.0122 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8096 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5482 0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3431 -0.0987 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5482 1.4883 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 > C9H6BrNO5 > 288.054 > 2-(4-BROMOBENZO[D][1,3]DIOXOLE-5-CARBOXAMIDO)ACETIC ACID $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 -0.8737 0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8737 1.2576 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7379 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0.0072 -0.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0.0072 1.7535 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7379 1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6020 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7379 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0.8737 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0.8737 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6020 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8737 -1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 1.7379 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 1.7379 1.7366 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0241 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 2.6020 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 2.6020 1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 -1.7535 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 16 17 1 0 0 0 0 > C16H16N2 > 236.317 > 6-BUTYLPHENAZINE $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.0000 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8665 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0.8665 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8665 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0.8665 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7256 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 1.7281 -0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7256 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8665 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 1.7281 -0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0.8665 1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5921 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 2.5921 -1.5042 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 > C12H12O2 > 188.226 > 14002-91-6 > 4,5,7-TRIMETHYLCOUMARIN $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4164 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0.4164 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4237 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 1.2637 1.0339 0.0000 N 0 3 0 0 0 0 0 0 0 -0.4237 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 1.2950 -1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2950 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 1.2637 2.0232 0.0000 O 0 0 0 0 0 0 0 0 0 2.1663 0.5499 0.0000 O 0 5 0 0 0 0 0 0 0 -1.2950 -0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 1.2950 -2.0232 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1399 1.0339 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.1663 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 7 10 2 0 0 0 0 > C8H8ClNO3 > 201.609 > 5-CHLORO-2-METHOXY-4-METHYLNITROBENZENE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.3782 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4691 0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0.3782 -0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 1.2768 0.7526 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3480 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4691 -1.2535 0.0000 C 0 0 0 0 0 0 0 0 0 1.2252 -1.2805 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1509 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3480 -0.7379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1952 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 3.0300 0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 2.1509 -0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0300 1.2805 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 10 13 3 0 0 0 0 6 9 2 0 0 0 0 > C9H7ClN2O > 194.62 > N-(5-CYANO-2-CHLOROPHENYL)ACETAMIDE $$$$ -- StrEd -- 22 22 0 0 0 0 0 0 0 0 0 -1.1992 0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1992 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0711 -0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3211 -0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3211 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0711 1.7784 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0711 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3211 -1.2496 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3211 2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0711 2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1992 -1.7815 0.0000 N 0 3 0 0 0 0 0 0 0 -2.9430 -1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0.5508 -1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1992 3.2798 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1992 -2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3211 -3.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0.5351 -2.7793 0.0000 C 0 0 0 0 0 0 0 0 0 2.2536 1.0923 0.0000 B 0 5 0 0 0 0 0 0 0 1.5675 1.7501 0.0000 F 0 0 0 0 0 0 0 0 0 2.9430 0.4029 0.0000 F 0 0 0 0 0 0 0 0 0 1.5675 0.4029 0.0000 F 0 0 0 0 0 0 0 0 0 2.9430 1.7501 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 8 11 2 0 0 0 0 10 14 2 0 0 0 0 > C16H20BF4N > 313.146 > 2,6-DIETHYL-4-PHENYL-1-PROPYLPYRIDINIUM TETRAFLUOROBORATE $$$$ -- StrEd -- 25 27 0 0 0 0 0 0 0 0 0 -0.4289 0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4289 1.2189 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2676 -0.2796 0.0000 N 0 0 0 0 0 0 0 0 0 0.3785 -0.2408 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2753 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0.4444 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2676 -1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 1.2365 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2753 2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0.4444 2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1488 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 2.0827 -0.2603 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4289 3.2727 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9989 -1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1488 -2.7408 0.0000 C 0 0 0 0 0 0 0 0 0 2.9601 0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 2.0827 -1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8569 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9989 -3.2533 0.0000 C 0 0 0 0 0 0 0 0 0 3.8726 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 2.9680 -1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8569 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 3.8726 -1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6916 -3.2727 0.0000 Cl 0 0 0 0 0 0 0 0 0 4.6916 -1.8557 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 10 13 1 0 0 0 0 19 22 1 0 0 0 0 21 23 2 0 0 0 0 > C21H16Cl2N2 > 367.28 > N,N'-BIS-(4-CHLOROBENZYLIDENE)-C-PHENYLMETHANEDIAMINE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.5896 1.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0.1180 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4054 0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8928 2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0.3682 1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 1.0781 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1444 -0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2069 1.1912 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4054 -0.3586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9036 2.1490 0.0000 C 0 0 0 0 0 0 0 0 0 1.8265 0.0867 0.0000 C 0 0 0 0 0 0 0 0 0 1.2778 1.7809 0.0000 O 0 0 0 0 0 0 0 0 0 0.6305 -1.1744 0.0000 C 0 0 0 0 0 0 0 0 0 1.5907 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 2.2069 2.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0.4621 -2.1490 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 8 10 1 0 0 0 0 13 14 1 0 0 0 0 > C12H13BrO3 > 285.137 > 2-HYDROXY-2-(5-BROMO-2-METHOXYPHENYL)CYCLOPENTANONE $$$$ -- StrEd -- 33 36 0 0 1 0 0 0 0 0 0 0.4417 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0.4417 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 1.3022 0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4279 0.9632 0.0000 C 0 0 0 0 0 0 0 0 0 1.3022 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4279 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 2.1764 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 1.3022 1.9829 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2887 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4279 1.9467 0.0000 O 0 0 0 0 0 0 0 0 0 2.1764 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2887 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1628 0.9632 0.0000 O 0 0 0 0 0 0 0 0 0 3.0461 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1628 -0.9903 0.0000 O 0 0 0 0 0 0 0 0 0 3.9067 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 3.0461 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0416 -0.5122 0.0000 C 0 0 2 0 0 0 0 0 0 4.7809 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 3.9067 -2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0416 0.4985 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8702 -1.0131 0.0000 C 0 0 1 0 0 0 0 0 0 4.7809 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9067 0.9859 0.0000 C 0 0 1 0 0 0 0 0 0 -4.7491 -0.5122 0.0000 C 0 0 2 0 0 0 0 0 0 -3.8931 -2.0012 0.0000 O 0 0 0 0 0 0 0 0 0 5.6369 -2.5111 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7491 0.4985 0.0000 C 0 0 2 0 0 0 0 0 0 -3.9067 1.9966 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6005 -1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6369 1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0553 2.4975 0.0000 O 0 0 0 0 0 0 0 0 0 -4.7491 2.5111 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 18 15 1 1 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 25 30 1 1 0 0 0 28 31 1 6 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 20 23 1 0 0 0 0 25 28 1 0 0 0 0 > C21H18O12 > 462.37 > 27740-01-8 > SCUTELLARIN $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > BOSWELLIC ACID $$$$ -- StrEd -- 18 20 0 0 0 0 0 0 0 0 0 -0.0243 -0.0043 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8981 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7004 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0.8838 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0015 0.9954 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8894 -1.2791 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6946 -1.8377 0.0000 C 0 0 1 0 0 0 0 0 0 0.8780 -1.3736 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9324 1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6744 -2.1070 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0329 -1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0.2163 -2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0929 2.3391 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7087 0.7233 0.0000 O 0 0 0 0 0 0 0 0 0 -0.2191 2.8346 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.8205 -0.9124 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7491 -2.8346 0.0000 H 0 0 0 0 0 0 0 0 0 1.8205 -1.7060 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 6 16 1 6 0 0 0 7 17 1 1 0 0 0 8 18 1 6 0 0 0 > C12H17ClO2 > 228.718 > 1-ADAMANTYL 2-CHLOROACETATE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 -0.4127 -0.5175 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4127 0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0.4448 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2727 -0.9931 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3343 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0.4202 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0.4448 -1.9689 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2727 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3343 1.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0.4202 1.9861 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4127 -2.4765 0.0000 N 0 0 0 0 0 0 0 0 0 1.3343 -2.4765 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4694 2.4765 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 8 11 1 0 0 0 0 10 13 1 0 0 0 0 > C11H10N2 > 170.214 > 6-METHYL-4-PHENYLPYRIMIDINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.4284 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0.4355 -0.2575 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4284 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2971 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 1.3043 0.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0.4355 -1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2971 1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1658 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 2.1658 -0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4187 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1658 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 11 1 0 0 0 0 > C10H19N > 153.268 > 1-DIETHYLAMINOCYCLOHEXENE $$$$ -- StrEd -- 9 8 0 0 0 0 0 0 0 0 0 -0.3937 -0.2517 0.0000 N 0 0 0 0 0 0 0 0 0 0.4612 0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2439 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3793 -1.2608 0.0000 N 0 0 0 0 0 0 0 0 0 1.3403 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1278 -0.2637 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2439 1.2608 0.0000 O 0 0 0 0 0 0 0 0 0 2.1278 0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 1.3403 -1.2054 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 > C3H7N3O3 > 133.107 > 2-(AMINOAMINOCARBONYLAMINO)ACETIC ACID $$$$ -- StrEd -- 28 32 0 0 0 0 0 0 0 0 0 -0.5097 -0.6088 0.0000 C 0 0 1 0 0 0 0 0 0 -0.5097 0.3694 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3682 -0.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0.3932 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1733 -1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0.3249 0.8586 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3580 -1.8607 0.0000 C 0 0 1 0 0 0 0 0 0 0.3727 -1.9462 0.0000 C 0 0 2 0 0 0 0 0 0 -1.1733 -2.4182 0.0000 C 0 0 1 0 0 0 0 0 0 1.0876 0.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0.1505 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 1.3920 0.7524 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5097 -2.1822 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1413 -2.6816 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2634 -2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 1.8709 0.8483 0.0000 C 0 0 1 0 0 0 0 0 0 0.9884 2.3875 0.0000 C 0 0 2 0 0 0 0 0 0 2.2506 1.3169 0.0000 C 0 0 1 0 0 0 0 0 0 1.6930 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 3.0338 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 2.0762 2.2678 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1297 1.0843 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.2883 -1.5084 0.0000 H 0 0 0 0 0 0 0 0 0 1.3134 -2.2918 0.0000 H 0 0 0 0 0 0 0 0 0 -1.2211 -3.4136 0.0000 H 0 0 0 0 0 0 0 0 0 2.0967 -0.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0.7628 3.4136 0.0000 H 0 0 0 0 0 0 0 0 0 3.1297 1.8265 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 6 2 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 7 23 1 6 0 0 0 8 24 1 6 0 0 0 9 25 1 1 0 0 0 16 26 1 6 0 0 0 17 27 1 6 0 0 0 18 28 1 1 0 0 0 > C20H32ClN > 321.93 > DI-(1-ADAMANTYL)AMINE HYDROCHLORIDE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.4440 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4440 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0.4198 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2932 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0.4198 -1.5091 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2932 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 1.2860 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0.4198 1.4922 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1642 -0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 1.2860 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1642 -1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 2.1691 0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0207 0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 3.0207 -0.0024 0.0000 O 0 0 0 0 0 0 0 0 0 2.1691 1.5091 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 > C11H8O4 > 204.182 > 68723-78-4 > 6-METHYLCHROMONE-3-CARBOXYLIC ACID $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.0097 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0097 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0.8619 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8643 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0.8619 -1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8643 -1.5034 0.0000 C 0 0 0 0 0 0 0 0 0 1.7381 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0.8619 1.5034 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7381 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 1.7381 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7381 -1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 2.6023 0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6023 0.4947 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6023 -1.4938 0.0000 O 0 0 0 0 0 0 0 0 0 2.6023 1.4721 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 > C10H5BrO4 > 269.051 > 25863-93-8 > 6-BROMO-4-HYDROXY-2-OXO-2H-CHROMENE-3-CARBALDEHYDE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.4321 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0.4176 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3251 -0.9989 0.0000 N 0 3 0 0 0 0 0 0 0 0.4321 0.9989 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2938 0.9989 0.0000 N 0 3 0 0 0 0 0 0 0 1.2962 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0.4176 -1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3251 -1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1892 -0.4910 0.0000 O 0 5 0 0 0 0 0 0 0 1.2962 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2938 1.9810 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1579 0.5199 0.0000 O 0 5 0 0 0 0 0 0 0 2.1892 -0.9700 0.0000 O 0 0 0 0 0 0 0 0 0 2.1627 1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 11 15 1 0 0 0 0 7 11 1 0 0 0 0 > C6H4N2O7 > 216.107 > 4,5-DINITROPYROGALLOL $$$$ -- StrEd -- 14 15 0 0 0 0 0 0 0 0 0 0.0000 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8688 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0.8688 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0.8688 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8688 0.5054 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7354 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 1.7354 -0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 1.7354 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8688 1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7354 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6042 -1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 2.6042 -1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6042 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 > C14H16 > 184.281 > 1,3,6,7-TETRAMETHYLNAPHTHALENE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8667 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8667 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 1.7358 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.8667 1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7358 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.7358 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7358 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 2.6025 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6025 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 > C13H14 > 170.254 > 1,2,7-TRIMETHYLNAPHTHALENE $$$$ -- StrEd -- 17 19 0 0 0 0 0 0 0 0 0 -0.0205 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0.0012 1.5600 0.0000 Si 0 0 0 0 0 0 0 0 0 -0.8871 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0.8895 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6873 -0.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8438 2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 1.0677 1.8151 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.7017 2.2605 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8871 -0.7078 0.0000 C 0 0 1 0 0 0 0 0 0 0.8679 -0.7944 0.0000 C 0 0 2 0 0 0 0 0 0 -0.6873 -1.2614 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0205 -1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6623 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0.2131 -1.6249 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8212 -0.3515 0.0000 H 0 0 0 0 0 0 0 0 0 1.8212 -1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7402 -2.2605 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 1 6 0 0 0 10 16 1 6 0 0 0 11 17 1 1 0 0 0 > C11H18Cl2Si > 249.255 > 1-ADAMANTYL(METHYL)DICHLOROSILANE $$$$ -- StrEd -- 16 19 0 0 0 0 0 0 0 0 0 -0.0205 0.4829 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0205 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6925 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8924 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0.8972 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4806 2.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0.4806 2.3593 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6925 -1.3525 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8924 -0.7937 0.0000 C 0 0 2 0 0 0 0 0 0 0.8732 -0.8827 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6752 -1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0.2131 -1.7186 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0205 -1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7503 -2.3593 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8342 -0.4348 0.0000 H 0 0 0 0 0 0 0 0 0 1.8342 -1.2177 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 8 14 1 1 0 0 0 9 15 1 6 0 0 0 10 16 1 6 0 0 0 > C12H18O > 178.274 > 2-(1-ADAMANTYL)OXIRANE $$$$ -- StrEd -- 16 18 0 0 0 0 0 0 0 0 0 -0.0205 1.0845 0.0000 C 0 0 2 0 0 0 0 0 0 0.8944 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6897 0.2805 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8919 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 2.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0.8727 -0.2781 0.0000 C 0 0 1 0 0 0 0 0 0 1.7297 1.2410 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6897 -0.7474 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8919 -0.1890 0.0000 C 0 0 1 0 0 0 0 0 0 0.2131 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0205 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6720 -1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0.4032 -2.0884 0.0000 O 0 0 0 0 0 0 0 0 0 1.8308 -0.6126 0.0000 H 0 0 0 0 0 0 0 0 0 -0.7474 -1.7538 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8308 0.1673 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 6 14 1 6 0 0 0 8 15 1 1 0 0 0 9 16 1 6 0 0 0 > C10H15NO2 > 181.235 > Z/E-4-HYDROXYADAMANTAN-2-ONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4008 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0.4008 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4635 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 1.3276 1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4635 -1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3253 0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 2.1943 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 1.3276 1.9921 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3253 -0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4635 -1.9921 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.1943 0.9762 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 9 2 0 0 0 0 > C8H6BrIO > 324.94 > 3'-BROMO-5'-IODOACETOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.3995 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0.3995 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4645 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 1.3263 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4645 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3263 0.4802 0.0000 C 0 0 0 0 0 0 0 0 0 2.1951 0.5115 0.0000 C 0 0 0 0 0 0 0 0 0 1.3263 1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3263 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4645 -1.9918 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.1951 -1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 6 9 2 0 0 0 0 > C9H9BrO > 213.074 > 40180-80-1 > 3'-BROMO-4'-METHYLACETOPHENONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4032 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0.4032 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4658 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 1.3274 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4658 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 1.2649 -0.9953 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3274 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 2.1892 0.5163 0.0000 O 0 0 0 0 0 0 0 0 0 1.3274 2.0014 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3274 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 1.2649 -2.0014 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1892 0.9808 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 10 2 0 0 0 0 > C8H7IO3 > 278.046 > 5-IODO-2-METHOXYBENZOIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.4455 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0.4214 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4455 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3171 -1.0029 0.0000 O 0 0 0 0 0 0 0 0 0 1.2929 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0.4214 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0.4214 0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2882 1.0052 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1863 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 1.2929 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 2.1863 0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 2.1718 1.9828 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 10 1 0 0 0 0 > C10H12O2 > 164.204 > 39250-90-3 > 3,5-DIMETHYL-4-METHOXYBENZALDEHYDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4188 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4454 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0.4188 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 1.3144 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3144 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4454 1.9849 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4454 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 1.3000 1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3144 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4454 -1.9993 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 9 2 0 0 0 0 > C8H7FO > 138.141 > 22062-53-9 > 5-FLUORO-2-METHYLBENZALDEHYDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.4525 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4525 -0.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0.4381 -1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3383 -1.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0.4381 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 1.2998 -1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1856 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 1.2998 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0.4526 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 2.1856 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 2.1856 1.5129 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 6 8 2 0 0 0 0 > C9H10O2 > 150.177 > 52289-54-0 > 4-METHOXY-2-METHYLBENZALDEHYDE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > OLEUM IODISATUM $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > CROTAMARIN $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.2263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2576 -0.8497 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2576 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 1.2301 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2445 -0.8713 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2445 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 1.7668 -0.8617 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7331 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7548 -1.7451 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7331 1.7451 0.0000 Br 0 0 0 0 0 0 0 0 0 2.7681 -0.8497 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7416 -0.0217 0.0000 O 0 0 0 0 0 0 0 0 0 -2.7681 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 6 8 1 0 0 0 0 > C8H8BrNO3 > 246.06 > 5-BROMO-4-HYDROXY-3-METHOXYBENZALDEHYDE OXIME $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.8745 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 1.7324 0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0.0110 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0.8745 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 2.5959 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8471 -0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 1.7324 2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 2.5959 1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 3.4538 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7105 -0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7105 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5822 -0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5822 -2.2532 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4538 -0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4538 -1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 1.7242 -0.7565 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 3 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 > C14H12ClN > 229.709 > 96206-92-7 > MPEP HYDROCHLORIDE $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 -1.3097 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3097 0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4430 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1733 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1733 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4430 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0.4206 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0339 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0339 0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1733 2.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0.4206 0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4430 2.2528 0.0000 O 0 0 0 0 0 0 0 0 0 1.2843 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9007 -0.7477 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9007 1.2589 0.0000 O 0 0 0 0 0 0 0 0 0 1.2843 1.2589 0.0000 O 0 0 0 0 0 0 0 0 0 1.2843 -1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 2.1511 -0.2461 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9007 2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 2.1511 -2.2528 0.0000 C 0 0 0 0 0 0 0 0 0 3.0243 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 3.0243 -1.7384 0.0000 C 0 0 0 0 0 0 0 0 0 3.9007 -2.2210 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 21 22 1 0 0 0 0 > C16H12O7 > 316.27 > 6-METHOXYKAEMPFEROL $$$$ -- StrEd -- 24 26 0 0 0 0 0 0 0 0 0 0.4214 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 1.2866 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0.4214 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4437 -0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 2.1549 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 1.2866 -2.0007 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4437 1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 1.2866 1.0146 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3121 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 3.0328 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 2.1549 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3121 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4437 2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 2.1423 0.5217 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1772 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 3.0328 -1.9879 0.0000 C 0 0 0 0 0 0 0 0 0 3.8981 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1772 1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0392 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 3.9075 -2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0392 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1772 2.0070 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9075 -0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0234 2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 9 12 2 0 0 0 0 11 16 2 0 0 0 0 19 21 1 0 0 0 0 > C17H14O7 > 330.29 > 3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.8594 0.4743 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7188 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8594 -0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0.0140 0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5949 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7188 -1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0.8733 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5949 -0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 1.7466 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4794 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 2.6061 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 3.4794 1.0101 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 8 2 0 0 0 0 > C10H14O2 > 166.22 > 2-(4-METHYLBENZYLOXY)-ETHANOL $$$$ -- StrEd -- 31 35 0 0 1 0 0 0 0 0 0 0.7519 0.0789 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0460 0.5322 0.0000 C 0 0 2 0 0 0 0 0 0 1.7104 -0.1077 0.0000 C 0 0 1 0 0 0 0 0 0 0.7519 -0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 1.5583 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8437 0.0588 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0460 1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 2.1754 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 2.0576 -0.9629 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0460 -1.2872 0.0000 C 0 0 2 0 0 0 0 0 0 1.5497 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 1.5583 1.4880 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8437 -0.8366 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6846 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6128 1.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0.7519 1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 3.0305 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 2.9674 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0460 -2.2054 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6415 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4479 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6846 1.1637 0.0000 O 0 0 0 0 0 0 0 0 0 -3.5155 0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 3.3204 -1.9185 0.0000 C 0 0 0 0 0 0 0 0 0 3.5155 -0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4479 -0.8366 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1466 -2.1051 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1134 -2.1424 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0460 -0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 2.0089 2.2054 0.0000 H 0 0 0 0 0 0 0 0 0 -0.8437 -1.7435 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 1 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 6 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 1 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 12 16 1 0 0 0 0 21 26 1 0 0 0 0 26 23 1 6 0 0 0 2 29 1 1 0 0 0 12 30 1 6 0 0 0 13 31 1 1 0 0 0 > C22H28O6 > 388.46 > MAOECRYSTAL A $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 -0.4205 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4205 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2891 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0.4205 1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0.4205 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2891 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1579 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2891 2.2538 0.0000 O 0 0 0 0 0 0 0 0 0 1.2891 0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0.4205 2.2538 0.0000 O 0 0 0 0 0 0 0 0 0 1.2891 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1579 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0267 1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 2.1579 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0267 -0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 -3.8954 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 3.0267 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 2.1579 -1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 3.8954 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 3.0267 -2.2538 0.0000 C 0 0 0 0 0 0 0 0 0 3.8954 -1.7436 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 7 12 1 0 0 0 0 9 11 2 0 0 0 0 20 21 1 0 0 0 0 > C16H12O5 > 284.268 > OROXYLIN A $$$$ -- StrEd -- 39 43 0 0 1 0 0 0 0 0 0 1.7719 0.5105 0.0000 C 0 0 1 0 0 0 0 0 0 0.9184 1.0083 0.0000 C 0 0 2 0 0 0 0 0 0 1.7719 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 2.6464 0.9874 0.0000 C 0 0 0 0 0 0 0 0 0 2.6213 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0.0482 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0.9184 1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0.9184 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 2.6464 1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 3.4958 0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 2.6339 -0.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0.0482 -0.5063 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8388 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 1.7719 2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 4.3576 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8388 -1.0124 0.0000 C 0 0 1 0 0 0 0 0 0 0.0482 -1.4561 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7007 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 2.3075 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 1.1945 3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 5.2070 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7007 -0.5063 0.0000 C 0 0 2 0 0 0 0 0 0 -0.8388 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8388 -0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5920 -1.0124 0.0000 C 0 0 2 0 0 0 0 0 0 -1.7007 -2.5439 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5920 -2.0334 0.0000 C 0 0 1 0 0 0 0 0 0 -3.4622 -0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5920 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4622 -2.5439 0.0000 C 0 0 1 0 0 0 0 0 0 -4.3492 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3492 -2.0334 0.0000 C 0 0 2 0 0 0 0 0 0 -4.0522 -3.3431 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9309 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 -5.2070 -2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 -5.0564 -3.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0.9184 -0.0083 0.0000 H 0 0 0 0 0 0 0 0 0 -1.7007 -1.3892 0.0000 H 0 0 0 0 0 0 0 0 0 -2.5920 -2.9414 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 1 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 1 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 6 0 0 0 30 34 1 0 0 0 0 32 35 1 1 0 0 0 33 36 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 18 22 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 2 37 1 1 0 0 0 22 38 1 6 0 0 0 27 39 1 6 0 0 0 > C32H52O4 > 500.76 > HEDERAGENIN ETHYL ESTER $$$$ -- StrEd -- 19 19 0 0 0 0 0 0 0 0 0 -0.7992 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0.2133 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1087 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3912 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0.5048 -0.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0.7992 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2795 -1.2860 0.0000 N 0 0 0 0 0 0 0 0 0 -2.0433 -1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4068 0.9645 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0187 1.9772 0.0000 O 0 0 0 0 0 0 0 0 0 1.4484 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7944 0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 2.1965 -0.3365 0.0000 O 0 0 0 0 0 0 0 0 0 1.6826 -1.9772 0.0000 O 0 0 0 0 0 0 0 0 0 -3.7860 -0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 3.1370 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 3.7860 0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 2.9267 -1.6286 0.0000 C 0 0 0 0 0 0 0 0 0 3.6658 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 5 7 1 0 0 0 0 > C14H21NO4 > 267.325 > 86770-31-2 > 3,5-DIMETHYL-1H-PYRROLE-2,4-DICARBOXYLIC ACID 2-TERT-BUTYL ESTER 4-ETHYL ESTER $$$$ -- StrEd -- 10 11 0 0 0 0 0 0 0 0 0 0.5454 0.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0.5599 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 1.4676 0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3431 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3118 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 1.4940 -0.7897 0.0000 N 0 0 0 0 0 0 0 0 0 2.0575 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2075 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2075 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0575 -1.0114 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 > C8H8N2 > 132.165 > 5318-27-4 > 6-AMINOINDOLE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4335 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4360 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0.4335 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 1.3005 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3005 0.2577 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4360 1.7533 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4360 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 1.3005 -1.2476 0.0000 F 0 0 0 0 0 0 0 0 0 1.3005 1.7581 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3005 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0.4191 2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4360 -2.2470 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 > C8H6F2O2 > 172.131 > 187543-87-9 > 2,3-DIFLUORO-6-METHOXYBENZALDEHYDE $$$$ -- StrEd -- 16 17 0 0 0 0 0 0 0 0 0 -0.8554 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0.0001 -0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8554 0.5073 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7181 -0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0.0073 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0.8407 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0.0001 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7181 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7034 -2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8554 -2.4951 0.0000 C 0 0 0 0 0 0 0 0 0 1.7181 -0.9117 0.0000 F 0 0 0 0 0 0 0 0 0 0.3873 0.4706 0.0000 F 0 0 0 0 0 0 0 0 0 1.2353 0.5073 0.0000 F 0 0 0 0 0 0 0 0 0 0.0001 2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7181 2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8554 2.4951 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 14 16 1 0 0 0 0 9 10 1 0 0 0 0 15 16 1 0 0 0 0 > C11H13F3N2 > 230.233 > 63854-31-9 > 1-(2-TRIFLUOROMETHYLPHENYL)-PIPERAZINE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4333 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0.4333 -1.7422 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4110 -0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 1.3199 -0.2273 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4110 -2.2413 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2977 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 1.3199 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2752 -1.7422 0.0000 C 0 0 0 0 0 0 0 0 0 2.1643 1.2654 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1643 -2.2612 0.0000 C 0 0 0 0 0 0 0 0 0 3.0286 0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 2.1643 2.2612 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0286 -1.7422 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 6 8 1 0 0 0 0 > C9H9BrO3 > 245.073 > 126771-41-3 > 4-(BROMOMETHYL)PHENOXYACETIC ACID $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4562 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0.4562 -0.4165 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4105 1.0761 0.0000 C 0 0 0 0 0 0 0 0 0 1.3205 1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4562 -0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 1.3373 -0.8571 0.0000 Cl 0 0 0 0 0 0 0 0 0 -1.3060 0.5657 0.0000 C 0 0 0 0 0 0 0 0 0 2.1703 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 1.3205 1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3060 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4562 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1703 -0.9317 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 10 12 1 0 0 0 0 7 10 2 0 0 0 0 > C8H7ClO3 > 186.594 > 2-CHLORO-3,4-DIHYDROXYACETOPHENONE $$$$ -- StrEd -- 6 6 0 0 0 0 0 0 0 0 0 0.3372 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0.0313 0.7660 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4818 -0.7660 0.0000 S 0 0 0 0 0 0 0 0 0 1.2863 -0.4624 0.0000 O 0 0 0 0 0 0 0 0 0 -0.9827 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2863 -0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 > C3H3NOS > 101.129 > 2-HYDROXYTHIAZOLE $$$$ -- StrEd -- 6 6 0 0 0 0 0 0 0 0 0 0.3372 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0.0313 0.7660 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4818 -0.7660 0.0000 S 0 0 0 0 0 0 0 0 0 1.2863 -0.4624 0.0000 I 0 0 0 0 0 0 0 0 0 -0.9827 0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2863 -0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 6 2 0 0 0 0 > C3H2INS > 211.026 > 3034-54-6 > 2-IODOTHIAZOLE $$$$ -- StrEd -- 31 33 0 0 1 0 0 0 0 0 0 2.0473 0.4787 0.0000 C 0 0 2 0 0 0 0 0 0 1.2979 -0.2025 0.0000 C 0 0 2 0 0 0 0 0 0 1.6310 1.4173 0.0000 C 0 0 2 0 0 0 0 0 0 2.7775 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 2.9857 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0.4276 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 1.2979 -1.2090 0.0000 C 0 0 1 0 0 0 0 0 0 0.6471 1.3112 0.0000 C 0 0 0 0 0 0 0 0 0 2.1154 2.3065 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4579 -0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0.4276 -1.7199 0.0000 O 0 0 0 0 0 0 0 0 0 2.1721 -1.7123 0.0000 O 0 0 0 0 0 0 0 0 0 3.1105 2.3253 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4579 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3282 0.2971 0.0000 C 0 0 0 0 0 0 0 0 0 2.1721 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 3.6025 3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 3.6404 1.4550 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1834 -0.2025 0.0000 O 0 0 0 0 0 0 0 0 0 3.0311 -3.2032 0.0000 C 0 0 0 0 0 0 0 0 0 1.3093 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0348 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 3.8940 -2.7188 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9053 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0348 1.2848 0.0000 O 0 0 0 0 0 0 0 0 0 4.7680 -3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 3.8940 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9053 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0424 -1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7680 -1.7123 0.0000 C 0 0 0 0 0 0 0 0 0 2.0775 -0.6867 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 6 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 23 20 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 28 24 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 11 14 1 0 0 0 0 2 31 1 6 0 0 0 > C22H30O8 > 422.48 > ISOVALTRATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.8650 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0027 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8650 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7300 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0.8650 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0027 -1.5076 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5978 0.0109 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7300 1.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0.8650 -1.0107 0.0000 C 0 0 0 0 0 0 0 0 0 1.7300 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4600 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 2.5978 -0.0385 0.0000 C 0 0 0 0 0 0 0 0 0 3.4600 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 2.5978 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 9 1 0 0 0 0 > C11H12O3 > 192.214 > 3-CARBOMETHOXYPHENYLACETONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.7477 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 1.7477 -0.5031 0.0000 N 0 3 0 0 0 0 0 0 0 0.8810 1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 2.6192 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 2.6192 -0.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0.8810 -0.9388 0.0000 O 0 5 0 0 0 0 0 0 0 -0.0169 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8835 1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0169 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7550 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8835 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7550 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6192 -0.9798 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 11 12 2 0 0 0 0 > C9H10BrNO2 > 244.088 > 1-(4-BROMOPHENYL)-2-NITROPROPANE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -1.7332 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8594 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6046 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7332 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0.0145 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8594 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6046 -1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8882 1.6814 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5756 1.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0.8834 -0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7332 -1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 1.7597 0.2516 0.0000 N 0 3 0 0 0 0 0 0 0 0.8834 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 1.7741 1.2481 0.0000 O 0 0 0 0 0 0 0 0 0 2.6046 -0.2370 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 7 11 2 0 0 0 0 > C10H9NO4 > 207.186 > 1-(2-CARBOXYPHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.0279 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8413 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.8942 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0.0279 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7077 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 1.7635 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8413 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7077 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6063 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 2.6357 0.4875 0.0000 N 0 3 0 0 0 0 0 0 0 1.7635 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4991 0.9222 0.0000 N 0 0 0 0 0 0 0 0 0 2.6357 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 3.4991 -0.0001 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 6 3 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 9 12 3 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 7 8 2 0 0 0 0 > C10H10N2O2 > 190.202 > 1-(3-CYANOPHENYL)-2-NITROPROPANE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0 0 -0.8581 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8581 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0.0148 2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7279 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0.0001 -0.0060 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7279 0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0.8817 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5978 1.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0.0001 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5978 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 1.7545 2.0198 0.0000 N 0 3 0 0 0 0 0 0 0 0.8817 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0.8581 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 1.7692 3.0136 0.0000 O 0 0 0 0 0 0 0 0 0 2.5978 1.5333 0.0000 O 0 5 0 0 0 0 0 0 0 0.8581 -2.4976 0.0000 C 0 0 0 0 0 0 0 0 0 1.7132 -1.0144 0.0000 C 0 0 0 0 0 0 0 0 0 1.7398 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 2.5978 -1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 2.5831 -2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 8 10 1 0 0 0 0 19 20 2 0 0 0 0 > C16H15NO3 > 269.3 > 1-(2-BENZYLOXYPHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0 0 0.8572 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0141 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 1.7285 -0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0.8572 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8891 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 2.5999 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0141 -2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7605 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8891 -1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 3.4890 -0.4908 0.0000 N 0 3 0 0 0 0 0 0 0 2.5999 -1.9597 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7605 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 3.5033 0.5123 0.0000 O 0 0 0 0 0 0 0 0 0 4.3462 -0.9887 0.0000 O 0 5 0 0 0 0 0 0 0 -2.6319 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4748 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6319 1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3462 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4748 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3462 1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 7 9 2 0 0 0 0 19 20 2 0 0 0 0 > C16H15NO3 > 269.3 > 1-(3-BENZYLOXYPHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0132 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0132 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0.8729 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7348 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8776 -0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 1.7349 0.4719 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7348 -0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5969 0.9824 0.0000 O 0 0 0 0 0 0 0 0 0 2.5969 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 1.7349 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5969 -1.0089 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 6 8 2 0 0 0 0 > C9H9FO2 > 168.168 > (4-FLUORO-3-HYDROXYPHENYL)ACETONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.4343 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3055 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4343 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0.4344 1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1767 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3055 1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3055 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 1.3057 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1767 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0455 0.9860 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.3055 -1.9920 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1743 1.0135 0.0000 N 0 3 0 0 0 0 0 0 0 1.3057 -0.5117 0.0000 C 0 0 0 0 0 0 0 0 0 3.0455 0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 2.1743 1.9920 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 8 4 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 7 9 2 0 0 0 0 > C9H9Br2NO3 > 338.98 > 1-(3,5-DIBROMO-2-HYDROXYPHENYL)-2-NITROPROPANE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4010 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4563 0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0.4010 -0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 1.2823 1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3112 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4563 1.9685 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4563 -1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 2.1684 0.4972 0.0000 O 0 0 0 0 0 0 0 0 0 1.2823 2.0191 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3112 -0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1684 0.9499 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4563 -2.0191 0.0000 Br 0 0 0 0 0 0 0 0 0 -2.1684 1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 11 13 1 0 0 0 0 7 10 2 0 0 0 0 > C8H7BrO4 > 247.045 > 35090-76-7 > 5-BROMO-2-HYDROXY-3-METHOXYBENZOIC ACID $$$$ -- StrEd -- 38 42 0 0 1 0 0 0 0 0 0 1.6865 0.5350 0.0000 C 0 0 1 0 0 0 0 0 0 0.8048 1.0617 0.0000 C 0 0 2 0 0 0 0 0 0 1.6865 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 2.5597 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 2.5597 0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0684 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0.8048 2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0.8048 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 2.5597 2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 3.4844 0.5436 0.0000 O 0 0 0 0 0 0 0 0 0 2.5597 -0.9547 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0684 -0.4709 0.0000 C 0 0 1 0 0 0 0 0 0 -0.9459 1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 1.6865 2.5683 0.0000 C 0 0 0 0 0 0 0 0 0 4.3920 0.1070 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9459 -0.9717 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0684 -1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8235 0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 2.0590 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 1.2328 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 5.3293 0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8235 -0.4709 0.0000 C 0 0 2 0 0 0 0 0 0 -0.9459 -1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9459 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7010 -0.9717 0.0000 C 0 0 2 0 0 0 0 0 0 -1.8235 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7010 -1.9691 0.0000 C 0 0 1 0 0 0 0 0 0 -3.5786 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6839 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5658 -2.4741 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4560 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 -4.4560 -1.9691 0.0000 C 0 0 2 0 0 0 0 0 0 -3.9509 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2191 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 -5.3293 -2.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0.8048 0.1242 0.0000 H 0 0 0 0 0 0 0 0 0 -1.8235 -1.4084 0.0000 H 0 0 0 0 0 0 0 0 0 -2.6839 -2.9580 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 6 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 1 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 1 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 1 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 18 22 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 2 36 1 1 0 0 0 22 37 1 6 0 0 0 27 38 1 6 0 0 0 > C32H52O3 > 484.76 > 110700-49-7 > OLEANOLIC ACID ETHYL ESTER $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4298 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4297 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0.4298 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 1.2894 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2846 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4297 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 2.1731 0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 1.2894 1.9998 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2846 -0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1731 1.0054 0.0000 I 0 0 0 0 0 0 0 0 0 -2.1731 -1.0053 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1731 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 2 0 0 0 0 > C9H9IO2 > 276.074 > 79324-77-9 > 3'-IODO-4'-METHOXYACETOPHENONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.8704 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0.8704 0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0.0060 -0.9932 0.0000 C 0 0 0 0 0 0 0 0 0 1.7347 -1.0124 0.0000 N 0 0 0 0 0 0 0 0 0 0.0060 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 1.7347 1.0149 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8584 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0.0060 -1.9923 0.0000 F 0 0 0 0 0 0 0 0 0 -0.8584 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0.0060 1.9923 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7347 -0.9932 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 > C6H5F3N2 > 162.114 > 2,4,5-TRIFLUOROBENZENE-1,3-DIAMINE $$$$ -- StrEd -- 19 21 0 0 0 0 0 0 0 0 0 -0.7900 0.1503 0.0000 C 0 0 1 0 0 0 0 0 0 -1.3805 -0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0.1197 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6652 -0.1343 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7900 1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3805 -1.7463 0.0000 C 0 0 2 0 0 0 0 0 0 0.1197 -1.1398 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6758 -1.1398 0.0000 C 0 0 2 0 0 0 0 0 0 0.0691 1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5214 -2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3354 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7900 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0.9257 1.1664 0.0000 O 0 0 0 0 0 0 0 0 0 0.0691 2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 1.7662 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 2.6360 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0216 -2.6214 0.0000 H 0 0 0 0 0 0 0 0 0 1.0560 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 -2.6360 -0.7062 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 6 17 1 1 0 0 0 7 18 1 6 0 0 0 8 19 1 6 0 0 0 > C14H22O2 > 222.327 > 1-ADAMANTANEACETIC ACID ETHYL ESTER $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 1.3029 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0.4352 0.4985 0.0000 C 0 0 0 0 0 0 0 0 0 1.2979 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 2.1708 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4376 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0.4327 -1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 3.0335 -0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 2.1757 1.4956 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4351 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3053 -1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1657 -0.9983 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0335 -1.4956 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 2 0 0 0 0 > C9H10O3 > 166.177 > 4-(2-HYDROXY-ETHYL)-BENZOIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4033 -0.4780 0.0000 N 0 0 0 0 0 0 0 0 0 0.4105 0.0036 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2267 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4033 -1.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0.4153 0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2267 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0477 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2291 -1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0.4105 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4177 -2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 1.2268 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 1.2195 2.3704 0.0000 O 0 0 0 0 0 0 0 0 0 2.0477 0.9595 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 5 6 1 0 0 0 0 > C9H13ClN2O > 200.668 > 306936-94-7 > 1-(TERT-BUTYL)-5-METHYL-1H-PYRAZOLE-3-CARBONYL CHLORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.4281 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4281 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2943 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0.4381 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2943 -1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1606 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 1.3043 0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1606 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 2.1706 0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0268 -1.2411 0.0000 F 0 0 0 0 0 0 0 0 0 3.0268 1.2411 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 3 0 0 0 0 6 8 1 0 0 0 0 > C9H6FN > 147.152 > 24654-48-6 > 4-FLUOROCINNAMONITRILE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4293 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2756 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4571 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0.4596 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1545 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3334 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 1.3084 -0.4658 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1846 0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0008 -1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3635 1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 2.1973 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0636 0.8851 0.0000 O 0 0 0 0 0 0 0 0 0 3.0636 -0.4182 0.0000 O 0 0 0 0 0 0 0 0 0 2.2274 -1.9449 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 6 8 1 0 0 0 0 > C11H12O3 > 192.214 > 3,5-DIMETHYL-4-HYDROXYCINNAMIC ACID $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.4404 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4329 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3113 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0.4256 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2940 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1774 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 1.2990 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1774 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2864 2.0131 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1625 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0359 1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 3.0359 -0.5226 0.0000 O 0 0 0 0 0 0 0 0 0 2.1451 -2.0131 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 6 8 2 0 0 0 0 > C9H7BrO3 > 243.057 > 3-BROMO-4-HYDROXYCINNAMIC ACID $$$$ -- StrEd -- 58 59 0 0 0 0 0 0 0 0 0 3.0082 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 3.8605 4.7550 0.0000 C 0 0 0 0 0 0 0 0 0 3.0082 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 2.1448 4.7550 0.0000 C 0 0 1 0 0 0 0 0 0 4.7524 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 3.8605 2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 1.2643 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 2.1448 5.7317 0.0000 O 0 0 0 0 0 0 0 0 0 4.7524 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 5.6045 4.7550 0.0000 N 0 0 0 0 0 0 0 0 0 0.4120 4.7550 0.0000 N 0 0 0 0 0 0 0 0 0 5.6045 2.7346 0.0000 O 0 0 0 0 0 0 0 0 0 6.4568 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4347 4.2301 0.0000 C 0 0 2 0 0 0 0 0 0 6.4568 3.2314 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3207 4.7550 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4347 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1786 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0478 4.7550 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1786 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9169 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0478 2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9169 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7749 2.7346 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6102 3.2314 0.0000 C 0 0 0 0 0 0 0 0 0 2.1616 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 3.0082 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 2.1616 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 1.2927 -3.6997 0.0000 C 0 0 1 0 0 0 0 0 0 3.9058 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 3.0082 -5.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0.4120 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 1.2927 -2.7233 0.0000 O 0 0 0 0 0 0 0 0 0 3.9058 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 4.7524 -3.6997 0.0000 N 0 0 0 0 0 0 0 0 0 -0.4347 -3.6997 0.0000 N 0 0 0 0 0 0 0 0 0 4.7524 -5.7317 0.0000 O 0 0 0 0 0 0 0 0 0 5.6045 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2868 -4.2246 0.0000 C 0 0 2 0 0 0 0 0 0 5.6045 -5.2068 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1448 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2868 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0310 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8999 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0310 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7467 -4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8999 -5.7317 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7467 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6272 -5.7317 0.0000 O 0 0 0 0 0 0 0 0 0 -6.4568 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 2.1786 -0.3245 0.0000 C 0 0 0 0 0 0 0 0 0 2.1786 0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 3.0591 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 1.3772 1.1091 0.0000 C 0 0 0 0 0 0 0 0 0 3.8267 -0.3245 0.0000 O 0 0 0 0 0 0 0 0 0 3.0591 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0.5249 0.6576 0.0000 O 0 0 0 0 0 0 0 0 0 1.3772 2.1588 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 1 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 1 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 1 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 44 46 2 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 2 0 0 0 0 54 57 1 0 0 0 0 54 58 2 0 0 0 0 6 9 2 0 0 0 0 22 23 2 0 0 0 0 31 34 2 0 0 0 0 47 48 2 0 0 0 0 > C42H52N4O12 > 804.89 > 43229-80-7 > FORMOTEROL FUMARATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4531 -0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4531 0.4891 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3117 -0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0.4207 -0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3192 0.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0.4082 0.9969 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1779 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 1.2969 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1954 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3291 1.9925 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.0367 -1.0367 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1581 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 3.0367 -0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 2.1581 -1.9925 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 7 9 2 0 0 0 0 > C9H6Cl2O3 > 233.05 > (2E)-3-(3,5-DICHLORO-2-HYDROXYPHENYL)ACRYLIC ACID $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -0.4316 -0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4316 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0.4442 -0.7624 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3076 -0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0.4442 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3076 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 1.3251 -0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0.4442 -1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1834 -0.2632 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3076 -1.7430 0.0000 F 0 0 0 0 0 0 0 0 0 1.3251 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0.4442 2.2346 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1834 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4017 -2.2446 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0444 -0.7474 0.0000 F 0 0 0 0 0 0 0 0 0 2.2010 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0444 1.2165 0.0000 F 0 0 0 0 0 0 0 0 0 3.0444 0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 2.2159 2.2446 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 7 11 1 0 0 0 0 9 13 1 0 0 0 0 > C12H10F3NO3 > 273.212 > 1-ETHYL-6,7,8-TRIFLUORO-4-OXOHYDROQUINOLINE-3-CARBOXYLIC ACID $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 0.0049 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0.8730 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8581 -0.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0.0049 1.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0.8730 -1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 1.7386 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8581 -1.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0.0049 2.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0.0049 -1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 1.3307 1.3443 0.0000 F 0 0 0 0 0 0 0 0 0 2.6365 -0.0659 0.0000 F 0 0 0 0 0 0 0 0 0 2.1565 1.3593 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7213 -1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3258 -2.4264 0.0000 F 0 0 0 0 0 0 0 0 0 -2.6365 -1.0410 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1491 -2.4413 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 3 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 7 9 1 0 0 0 0 > C9H3F6N > 239.12 > 51012-27-2 > 2,5-BIS(TRIFLUOROMETHYL)BENZONITRILE $$$$ -- StrEd -- 16 15 0 0 0 0 0 0 0 0 0 -1.2900 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1639 1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4260 1.0138 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2900 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0303 0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1639 2.0093 0.0000 F 0 0 0 0 0 0 0 0 0 0.4479 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1639 -1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0303 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 1.3071 1.0284 0.0000 N 0 0 0 0 0 0 0 0 0 0.4551 -0.4515 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1639 -2.0093 0.0000 F 0 0 0 0 0 0 0 0 0 2.1663 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 3.0303 1.0356 0.0000 N 0 0 0 0 0 0 0 0 0 2.1663 -0.4588 0.0000 N 0 0 0 0 0 0 0 0 0 1.3947 -1.2718 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 8 9 2 0 0 0 0 > C8H10ClF2N5 > 249.651 > 66088-53-7 > 1-(2,5-DIFLUOROPHENYL)BIGUANIDE HYDROCHLORIDE $$$$ -- StrEd -- 26 31 0 0 0 0 0 0 0 0 0 0.0015 0.9526 0.0000 C 0 0 1 0 0 0 0 0 0 -0.3911 0.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0.5095 0.1299 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9395 1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0.5700 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0550 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0.5124 -0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2599 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 1.5168 0.4272 0.0000 C 0 0 1 0 0 0 0 0 0 0.1544 1.5356 0.0000 C 0 0 2 0 0 0 0 0 0 1.5861 2.0551 0.0000 C 0 0 1 0 0 0 0 0 0 -1.0550 -1.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0.5124 -1.3479 0.0000 C 0 0 1 0 0 0 0 0 0 -1.2425 -1.2498 0.0000 C 0 0 2 0 0 0 0 0 0 0.6624 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 2.0999 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0.7029 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1370 -2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0219 -2.1128 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3911 -1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 2.0854 -0.3983 0.0000 H 0 0 0 0 0 0 0 0 0 -0.3738 2.3726 0.0000 H 0 0 0 0 0 0 0 0 0 2.1864 2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 -1.0982 -2.8575 0.0000 H 0 0 0 0 0 0 0 0 0 1.4649 -1.6799 0.0000 H 0 0 0 0 0 0 0 0 0 -2.1864 -0.9005 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 6 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 9 21 1 6 0 0 0 10 22 1 6 0 0 0 11 23 1 1 0 0 0 12 24 1 1 0 0 0 13 25 1 6 0 0 0 14 26 1 6 0 0 0 > C20H30 > 270.458 > 3732-31-8 > 1,1'-BIADAMANTANE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.4407 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4407 -0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3026 1.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0.4383 1.4989 0.0000 N 0 0 0 0 0 0 0 0 0 -1.3026 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1816 0.9692 0.0000 C 0 0 0 0 0 0 0 0 0 1.3148 0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1816 -0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2883 -1.4989 0.0000 F 0 0 0 0 0 0 0 0 0 2.1816 1.4484 0.0000 N 0 0 0 0 0 0 0 0 0 1.3148 -0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 6 8 1 0 0 0 0 > C7H7FN2O > 154.144 > 3-FLUOROPHENYLUREA $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.2807 0.5393 0.0000 S 0 0 0 0 0 0 0 0 0 0.4069 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0.7704 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 1.7694 -0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 2.1522 1.0545 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.4069 -0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4477 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4477 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 1.2639 -1.4757 0.0000 F 0 0 0 0 0 0 0 0 0 -1.3192 0.0265 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4477 1.5311 0.0000 Br 0 0 0 0 0 0 0 0 0 -1.3145 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1522 -1.5311 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 12 13 1 0 0 0 0 10 12 1 0 0 0 0 > C6H2BrClF2O2S > 291.5 > 351003-42-4 > 2-BROMO-4,6-DIFLUOROBENZENESULFONYL CHLORIDE $$$$ -- StrEd -- 15 16 0 0 0 0 0 0 0 0 0 -0.8631 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0049 -0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7287 -0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8631 -2.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0.8533 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5869 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7188 -2.5105 0.0000 C 0 0 0 0 0 0 0 0 0 1.7188 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5869 -2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 1.7188 0.4981 0.0000 N 0 0 0 0 0 0 0 0 0 2.5869 0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0.8434 0.9963 0.0000 C 0 0 0 0 0 0 0 0 0 2.5869 2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0.8434 2.0098 0.0000 C 0 0 0 0 0 0 0 0 0 1.7188 2.5105 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 10 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 7 9 1 0 0 0 0 14 15 1 0 0 0 0 > C13H26N2 > 210.363 > 800372-97-8 > 1-(3-CYCLOHEXYLPROPYL)PIPERAZINE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0000 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0000 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0.8569 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7283 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 1.7258 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7283 0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5898 -1.0049 0.0000 O 0 0 0 0 0 0 0 0 0 2.5898 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 1.7258 0.4995 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5898 1.0049 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 6 8 2 0 0 0 0 > C9H10O3 > 166.177 > 2503-44-8 > 3,4-DIHYDROXYPHENYLACETONE $$$$ -- StrEd -- 11 10 0 0 0 0 0 0 0 0 0 0.7501 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 1.7518 -1.0329 0.0000 B 0 0 0 0 0 0 0 0 0 0.2540 -1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0.2540 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 2.2477 -1.8974 0.0000 O 0 0 0 0 0 0 0 0 0 2.2526 -0.1661 0.0000 O 0 0 0 0 0 0 0 0 0 -0.7452 -1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7452 -0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2533 -1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2526 -1.0329 0.0000 N 0 0 0 0 0 0 0 0 0 0.9235 1.8974 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 8 9 2 0 0 0 0 > C6H9BClNO2 > 173.407 > 80460-73-7 > 4-AMINOPHENYLBORONIC ACID HYDROCHLORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4019 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0.4019 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4670 0.4790 0.0000 C 0 0 0 0 0 0 0 0 0 1.3286 0.5103 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4670 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 1.2660 -1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3287 -0.0168 0.0000 C 0 0 0 0 0 0 0 0 0 2.1928 0.0145 0.0000 N 0 0 0 0 0 0 0 0 0 1.3286 1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3287 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1928 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 10 2 0 0 0 0 > C8H9NO2 > 151.165 > 49667-22-3 > 4-METHYL SALICYLAMIDE $$$$ -- StrEd -- 21 23 0 0 0 0 0 0 0 0 0 2.3052 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 2.3052 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 1.4297 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 3.2503 -1.2783 0.0000 N 0 0 0 0 0 0 0 0 0 3.2503 0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 1.4297 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0.5574 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 3.8167 -0.4786 0.0000 C 0 0 0 0 0 0 0 0 0 3.5806 1.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0.5574 0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3362 -1.4812 0.0000 O 0 0 0 0 0 0 0 0 0 2.9231 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1934 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 3.2503 2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 1.9416 1.8538 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0659 -1.4631 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0872 -2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9231 -0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 -2.9625 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7986 -1.4419 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8167 -2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 5 8 2 0 0 0 0 7 10 2 0 0 0 0 20 21 1 0 0 0 0 > C17H15NO3 > 281.311 > 6-BENZYLOXYINDOLE-3-ACETIC ACID $$$$ -- StrEd -- 20 22 0 0 0 0 0 0 0 0 0 1.7672 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 1.7672 -0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 2.7143 0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0.8932 0.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0.8932 -1.2032 0.0000 C 0 0 0 0 0 0 0 0 0 2.7143 -1.0012 0.0000 N 0 0 0 0 0 0 0 0 0 3.2784 -0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 3.0418 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0.0191 0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0.0191 -0.7086 0.0000 C 0 0 0 0 0 0 0 0 0 4.0272 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8724 -1.2032 0.0000 O 0 0 0 0 0 0 0 0 0 4.3511 2.6762 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7289 -0.6947 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6030 -1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4597 -0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6204 -2.1852 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3336 -1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4979 -2.6762 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3511 -2.1642 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 19 20 2 0 0 0 0 > C17H17NO2 > 267.328 > 2-(6-BENZYLOXY-1H-INDOL-3-YL)-ETHANOL $$$$ -- StrEd -- 17 16 0 0 0 0 0 0 0 0 0 -1.2319 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3659 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9731 2.2329 0.0000 F 0 0 0 0 0 0 0 0 0 -1.6546 0.3606 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1716 1.6089 0.0000 F 0 0 0 0 0 0 0 0 0 0.5001 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3659 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 1.3661 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0.5001 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 2.2321 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 1.3661 -0.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0.5001 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 2.9392 0.5598 0.0000 F 0 0 0 0 0 0 0 0 0 2.9981 1.9098 0.0000 F 0 0 0 0 0 0 0 0 0 1.6584 2.0862 0.0000 F 0 0 0 0 0 0 0 0 0 1.3661 -2.2329 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9981 -2.2329 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 10 8 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 9 11 1 0 0 0 0 > C8H7ClF6N2 > 280.6 > 502496-23-3 > 3,5-BIS(TRIFLUOROMETHYL)PHENYLHYDRAZINE HYDROCHLORIDE $$$$ -- StrEd -- 17 18 0 0 0 0 0 0 0 0 0 -0.6363 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0.2308 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5007 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6363 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 1.2339 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0.2308 1.4994 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3679 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5007 1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5007 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0.2308 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 1.7316 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 1.7316 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3679 -1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 2.7321 -0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 2.7321 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2323 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 3.2323 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 9 13 2 0 0 0 0 15 17 2 0 0 0 0 > C16H16O > 224.302 > 954-16-5 > 2,4,6-TRIMETHYLBENZOPHENONE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > 2-(4-CHLORO-2-PHENYL)CHROMONE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > 5-O-METHYL-7-METHOXYISOFLAVONE $$$$ -- StrEd -- 0 0 0 0 0 0 0 0 0 0 0 > 0 > CHONDROITIN $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.4321 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0.4321 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 1.2963 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2987 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 2.0016 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4321 -1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 1.2963 -1.0075 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1629 0.5188 0.0000 O 0 0 0 0 0 0 0 0 0 1.2963 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2987 -0.4995 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1629 1.0098 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4321 -2.0016 0.0000 F 0 0 0 0 0 0 0 0 0 -2.1629 -1.0075 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 7 11 2 0 0 0 0 > C7HClF4O2 > 228.53 > 1868-80-0 > 2,3,4,5-TETRAFLUORO-6-CHLOROBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0084 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0084 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8703 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0.8534 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8703 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7321 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 1.7225 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7321 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 2.5939 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5939 -1.5058 0.0000 F 0 0 0 0 0 0 0 0 0 2.5939 1.5058 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 6 8 2 0 0 0 0 > C9H7FO > 150.152 > 24654-55-5 > 4-FLUOROCINNAMALDEHYDE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4322 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0.4322 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4298 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 1.2966 1.0029 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4298 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 1.2966 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2966 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 2.1610 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2966 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1610 -1.0029 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 9 10 1 0 0 0 0 7 9 1 0 0 0 0 > C8H9IO > 248.063 > 75581-11-2 > 5-IODO-2-METHOXYTOLUENE $$$$ -- StrEd -- 62 67 0 0 0 0 0 0 0 0 0 -3.0910 1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9492 2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2240 2.0105 0.0000 N 0 0 0 0 0 0 0 0 0 -2.9474 0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 -4.8882 1.6556 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7965 3.0033 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3568 1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2106 3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 -3.6258 -0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 -5.1893 0.6942 0.0000 S 0 0 0 0 0 0 0 0 0 -5.6609 2.2801 0.0000 C 0 0 0 0 0 0 0 0 0 -4.5736 3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4943 2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3388 3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 -4.6320 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 -3.1989 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5036 3.2639 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4852 2.9944 0.0000 N 0 0 0 0 0 0 0 0 0 -5.1983 -0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7694 -1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0.3954 3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7668 -1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 1.2489 2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 2.1251 3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 2.9833 2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 3.8503 3.4301 0.0000 C 0 0 0 0 0 0 0 0 0 4.7084 2.9090 0.0000 O 0 0 0 0 0 0 0 0 0 3.0910 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 3.9492 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 2.2240 -2.0105 0.0000 N 0 0 0 0 0 0 0 0 0 2.9474 -0.5189 0.0000 N 0 0 0 0 0 0 0 0 0 4.8837 -1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 3.7965 -3.0035 0.0000 C 0 0 0 0 0 0 0 0 0 1.3568 -1.5074 0.0000 C 0 0 0 0 0 0 0 0 0 2.2106 -3.0081 0.0000 C 0 0 0 0 0 0 0 0 0 3.6258 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 5.1893 -0.6942 0.0000 S 0 0 0 0 0 0 0 0 0 5.6609 -2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 4.5736 -3.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0.4943 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 1.3388 -3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 4.6320 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 3.1989 1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 5.5036 -3.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0.4852 -2.9944 0.0000 N 0 0 0 0 0 0 0 0 0 5.1983 0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 3.7694 1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3954 -3.4887 0.0000 C 0 0 0 0 0 0 0 0 0 4.7668 1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2535 -2.9810 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1251 -3.4753 0.0000 O 0 0 0 0 0 0 0 0 0 -2.9833 -2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8503 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 -4.7084 -2.9136 0.0000 O 0 0 0 0 0 0 0 0 0 -0.1707 -0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0.1707 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1683 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 1.1683 0.6402 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5095 -1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 -1.8150 0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 1.5005 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 1.8240 -0.1371 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 28 1 0 0 0 0 28 31 2 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 36 43 2 0 0 0 0 38 44 1 0 0 0 0 40 45 1 0 0 0 0 42 46 2 0 0 0 0 43 47 1 0 0 0 0 45 48 1 0 0 0 0 46 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 2 0 0 0 0 58 61 1 0 0 0 0 58 62 2 0 0 0 0 10 15 1 0 0 0 0 12 17 2 0 0 0 0 14 18 1 0 0 0 0 20 22 2 0 0 0 0 37 42 1 0 0 0 0 39 44 2 0 0 0 0 41 45 1 0 0 0 0 47 49 2 0 0 0 0 > C46H54N6O8S2 > 883.1 > 111974-69-7 > QUETIAPINE FUMARATE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.0000 0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0.8646 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8694 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8694 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0.8694 -1.0067 0.0000 N 0 0 0 0 0 0 0 0 0 1.7291 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0.8574 2.0037 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7291 0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7291 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8694 -2.0037 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 9 10 2 0 0 0 0 > C7H6BrNO2 > 216.034 > 20776-51-6 > 2-AMINO-3-BROMOBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4357 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.4357 -1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4334 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 1.2953 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4334 -1.5023 0.0000 C 0 0 0 0 0 0 0 0 0 1.3025 -1.5023 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2977 -0.0048 0.0000 C 0 0 0 0 0 0 0 0 0 2.1644 0.0120 0.0000 O 0 0 0 0 0 0 0 0 0 1.2905 1.5023 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2977 -1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1644 -1.5023 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 7 10 2 0 0 0 0 > C7H6BrNO2 > 216.034 > 20776-50-5 > 2-AMINO-4-BROMOBENZOIC ACID $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4320 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0.4320 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 1.2961 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4296 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 1.2961 -1.5007 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2961 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 2.1602 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 1.2961 1.5007 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2961 -0.9953 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1602 -1.5007 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 > C8H7BrO2 > 215.046 > 30186-18-6 > 4-BROMO-2-HYDROXY ACETOPHENONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.0000 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0.8691 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8643 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 1.2531 0.0000 N 0 3 0 0 0 0 0 0 0 0.8691 -1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 1.7335 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8643 -1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7287 0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8523 1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0.8547 1.7563 0.0000 O 0 5 0 0 0 0 0 0 0 0.0000 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 2.5978 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 1.7335 1.2652 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5978 -0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 8 14 1 0 0 0 0 7 11 2 0 0 0 0 > C9H9NO4 > 195.175 > 3-METHOXY-2-NITROACETOPHENONE $$$$ -- StrEd -- 13 14 0 0 0 0 0 0 0 0 0 0.1684 -0.1733 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4259 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 1.1640 -0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2155 0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4438 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1189 -1.8945 0.0000 N 0 0 0 0 0 0 0 0 0 1.7485 0.5028 0.0000 C 0 0 0 0 0 0 0 0 0 1.5751 -1.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0.3690 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7485 -1.9218 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9410 -2.4889 0.0000 N 0 0 0 0 0 0 0 0 0 1.3621 1.4562 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0148 2.4889 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 > C10H10N2O > 174.202 > 57148-86-4 > 3-(2-HYDROXY-5-METHYLPHENYL)PYRAZOLE $$$$ -- StrEd -- 16 16 0 0 0 0 0 0 0 0 0 -1.7377 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7377 -1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8591 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5968 0.4989 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8591 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5968 -1.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0.0139 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8591 1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4560 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0.0139 -1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4560 -1.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0.8730 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 1.7321 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 2.5968 0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 3.4560 -0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 2.5968 1.5049 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 7 10 2 0 0 0 0 > C12H16O4 > 224.257 > 3,4-DIMETHOXY-2-METHYLPHENYLPROPIONIC ACID $$$$ -- StrEd -- 15 14 0 0 0 0 0 0 0 0 0 -0.5195 -0.5935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5195 0.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0.3477 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3841 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4078 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0.3662 0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0.3477 -2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3841 -2.1032 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6114 1.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0.6253 1.8045 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5195 -2.6056 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0007 2.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0.0277 2.6056 0.0000 N 0 0 0 0 0 0 0 0 0 1.5137 1.0007 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.6114 -1.3841 0.0000 Cl 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 8 11 2 0 0 0 0 12 13 1 0 0 0 0 > C10H17Cl2N3 > 250.171 > 851292-41-6 > 1-(4-PYRIDYL)HOMOPIPERAZINE DIHYDROCHLORIDE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -1.0883 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5972 0.7790 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8042 -1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0973 -0.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0.3925 0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5892 -1.6362 0.0000 S 0 0 0 0 0 0 0 0 0 -2.4007 -1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0.8693 -0.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0.9030 1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 1.8925 -0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 2.4007 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 6 7 1 0 0 0 0 > C6H8N2O2S > 172.208 > 4-CARBETHOXYAMINOTHIAZOLE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.8606 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0.8606 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 1.7272 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8607 0.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0.0012 -1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 1.7272 1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 2.6035 0.0096 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.8607 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7273 0.5128 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7273 -1.4950 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6035 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 6 9 2 0 0 0 0 > C8H6ClFO2 > 188.586 > 3907-15-1 > 3-FLUORO-4-METHOXYBENZOYL CHLORIDE $$$$ -- StrEd -- 8 7 0 0 0 0 0 0 0 0 0 0.4298 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0.4298 0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4299 -0.5756 0.0000 N 0 0 0 0 0 0 0 0 0 1.2969 -0.5756 0.0000 Cl 0 0 0 0 0 0 0 0 0 -0.4299 1.4305 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2969 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2969 0.9272 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5311 -1.4305 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 > C5H5Cl2N > 150.007 > 2-CHLOROPYRIDINE HYDROCHLORIDE $$$$ -- StrEd -- 77 86 0 0 1 0 0 0 0 0 0 4.3162 1.8313 0.0000 C 0 0 2 0 0 0 0 0 0 4.3162 2.7564 0.0000 C 0 0 1 0 0 0 0 0 0 3.4368 1.3421 0.0000 C 0 0 1 0 0 0 0 0 0 5.2488 1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 4.3619 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 5.2488 3.0623 0.0000 C 0 0 2 0 0 0 0 0 0 3.4368 3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 2.6264 1.8313 0.0000 C 0 0 2 0 0 0 0 0 0 3.4368 0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 3.4368 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 5.7762 2.3054 0.0000 C 0 0 2 0 0 0 0 0 0 6.4569 1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 5.6769 3.9721 0.0000 C 0 0 1 0 0 0 0 0 0 2.6264 2.7564 0.0000 C 0 0 0 0 0 0 0 0 0 1.7699 1.3421 0.0000 C 0 0 2 0 0 0 0 0 0 2.6264 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 6.7474 2.3054 0.0000 O 0 0 0 0 0 0 0 0 0 6.6631 3.9721 0.0000 C 0 0 0 0 0 0 0 0 0 4.8129 4.5456 0.0000 C 0 0 0 0 0 0 0 0 0 5.8223 4.9583 0.0000 O 0 0 0 0 0 0 0 0 0 1.7699 0.3709 0.0000 C 0 0 1 0 0 0 0 0 0 0.9290 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 1.7699 2.3054 0.0000 C 0 0 0 0 0 0 0 0 0 7.1448 3.1692 0.0000 C 0 0 2 0 0 0 0 0 0 0.9290 -0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0.1261 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 8.0853 3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0.1261 0.3709 0.0000 C 0 0 2 0 0 0 0 0 0 1.4565 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0.4702 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 8.6356 2.4888 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6996 -0.0801 0.0000 O 0 0 0 0 0 0 0 0 0 8.2075 1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 9.5686 2.5731 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5483 0.3327 0.0000 C 0 0 1 0 0 0 0 0 0 -2.3894 -0.0801 0.0000 C 0 0 1 0 0 0 0 0 0 -1.5483 1.2960 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2303 0.2715 0.0000 C 0 0 1 0 0 0 0 0 0 -2.3663 -2.0986 0.0000 O 0 0 0 0 0 0 0 0 0 -2.3894 1.7319 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0181 -0.2866 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2303 1.2120 0.0000 C 0 0 2 0 0 0 0 0 0 -3.1692 -2.6339 0.0000 C 0 0 1 0 0 0 0 0 0 -4.8361 0.2026 0.0000 C 0 0 1 0 0 0 0 0 0 -4.1021 1.6862 0.0000 O 0 0 0 0 0 0 0 0 0 -3.1692 -3.5440 0.0000 C 0 0 1 0 0 0 0 0 0 -4.0332 -2.1829 0.0000 O 0 0 0 0 0 0 0 0 0 -5.7230 -0.2255 0.0000 C 0 0 2 0 0 0 0 0 0 -4.8361 1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 -3.9949 -4.0329 0.0000 C 0 0 1 0 0 0 0 0 0 -2.3663 -4.0714 0.0000 O 0 0 0 0 0 0 0 0 0 -4.8361 -2.6950 0.0000 C 0 0 2 0 0 0 0 0 0 -5.7001 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 -6.5716 0.2487 0.0000 C 0 0 2 0 0 0 0 0 0 -5.6387 1.7548 0.0000 C 0 0 1 0 0 0 0 0 0 -4.8361 -3.5744 0.0000 C 0 0 2 0 0 0 0 0 0 -3.9949 -4.9583 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6158 -2.2208 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0458 -1.8081 0.0000 C 0 0 1 0 0 0 0 0 0 -6.5716 1.2349 0.0000 C 0 0 1 0 0 0 0 0 0 -7.4353 -0.2101 0.0000 O 0 0 0 0 0 0 0 0 0 -5.6615 2.6950 0.0000 C 0 0 0 0 0 0 0 0 0 -5.6158 -4.0714 0.0000 O 0 0 0 0 0 0 0 0 0 -7.0458 -2.8175 0.0000 C 0 0 1 0 0 0 0 0 0 -7.8255 -1.3340 0.0000 O 0 0 0 0 0 0 0 0 0 -7.4353 1.7931 0.0000 O 0 0 0 0 0 0 0 0 0 -6.4876 3.2152 0.0000 O 0 0 0 0 0 0 0 0 0 -7.8255 -3.2914 0.0000 C 0 0 2 0 0 0 0 0 0 -6.1357 -3.2531 0.0000 O 0 0 0 0 0 0 0 0 0 -8.6666 -1.8081 0.0000 C 0 0 0 0 0 0 0 0 0 -8.6666 -2.8404 0.0000 C 0 0 1 0 0 0 0 0 0 -7.8255 -4.2626 0.0000 O 0 0 0 0 0 0 0 0 0 -9.5686 -3.3374 0.0000 O 0 0 0 0 0 0 0 0 0 4.3390 3.6433 0.0000 H 0 0 0 0 0 0 0 0 0 4.9736 2.2594 0.0000 H 0 0 0 0 0 0 0 0 0 2.6264 0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 1.7928 -0.5542 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 6 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 1 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 1 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 1 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 1 0 0 0 17 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 35 32 1 1 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 6 0 0 0 37 40 1 0 0 0 0 38 41 1 1 0 0 0 38 42 1 0 0 0 0 43 39 1 1 0 0 0 44 41 1 1 0 0 0 42 45 1 1 0 0 0 43 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 44 49 1 0 0 0 0 46 50 1 0 0 0 0 46 51 1 6 0 0 0 47 52 1 0 0 0 0 48 53 1 6 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 50 57 1 6 0 0 0 52 58 1 6 0 0 0 59 53 1 1 0 0 0 54 60 1 0 0 0 0 54 61 1 1 0 0 0 55 62 1 1 0 0 0 56 63 1 1 0 0 0 59 64 1 0 0 0 0 59 65 1 0 0 0 0 60 66 1 6 0 0 0 62 67 1 0 0 0 0 64 68 1 0 0 0 0 64 69 1 6 0 0 0 65 70 1 0 0 0 0 68 71 1 0 0 0 0 68 72 1 1 0 0 0 71 73 1 6 0 0 0 6 11 1 0 0 0 0 8 14 1 0 0 0 0 11 12 1 0 0 0 0 16 21 1 0 0 0 0 18 24 1 0 0 0 0 26 28 1 0 0 0 0 40 42 1 0 0 0 0 52 56 1 0 0 0 0 55 60 1 0 0 0 0 70 71 1 0 0 0 0 2 74 1 1 0 0 0 6 75 1 6 0 0 0 8 76 1 6 0 0 0 21 77 1 6 0 0 0 > C52H84O21 > 1045.23 > 55466-05-2 > JUJUBOSIDE B $$$$ -- StrEd -- 48 54 0 0 1 0 0 0 0 0 0 -0.8076 2.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0.0952 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8160 3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6982 2.2821 0.0000 C 0 0 2 0 0 0 0 0 0 0.9610 2.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0.0952 0.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0.1202 4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6319 4.2910 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2573 1.7851 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5348 2.8247 0.0000 N 0 0 0 0 0 0 0 0 0 0.9610 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 1.8515 2.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0.8822 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5348 3.7939 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2699 1.0106 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4501 2.3691 0.0000 C 0 0 0 0 0 0 0 0 0 1.8721 4.1751 0.0000 O 0 0 0 0 0 0 0 0 0 2.7503 2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0.8822 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 1.7727 0.3354 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5077 0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0029 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 2.7171 3.6781 0.0000 C 0 0 0 0 0 0 0 0 0 1.7354 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 2.6011 -0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 1.7727 1.3378 0.0000 O 0 0 0 0 0 0 0 0 0 -1.5077 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0029 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 2.6011 -1.1514 0.0000 C 0 0 0 0 0 0 0 0 0 1.7354 -2.6259 0.0000 C 0 0 1 0 0 0 0 0 0 2.6385 1.8349 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1953 -0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 3.4501 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 1.3296 -3.4253 0.0000 C 0 0 0 0 0 0 0 0 0 2.6011 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1953 -1.8266 0.0000 O 0 0 0 0 0 0 0 0 0 3.4501 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0.2858 -3.4253 0.0000 C 0 0 0 0 0 0 0 0 0 2.6011 -4.1419 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1971 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2734 -2.6259 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1822 -4.2952 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7603 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1971 -4.2952 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6219 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 -3.2099 -4.3159 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8448 1.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0.7290 -2.4229 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 38 41 2 0 0 0 0 38 42 1 0 0 0 0 40 43 2 0 0 0 0 42 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 7 11 2 0 0 0 0 10 14 1 0 0 0 0 25 29 1 0 0 0 0 28 32 2 0 0 0 0 35 37 1 0 0 0 0 40 41 1 0 0 0 0 43 44 1 0 0 0 0 4 47 1 1 0 0 0 30 48 1 1 0 0 0 > C38H42N2O6 > 622.76 > OBABERINE $$$$ -- StrEd -- 63 65 0 0 1 0 0 0 0 0 0 5.0439 1.2043 0.0000 C 0 0 1 0 0 0 0 0 0 4.1691 0.6588 0.0000 C 0 0 1 0 0 0 0 0 0 5.9187 0.6752 0.0000 C 0 0 2 0 0 0 0 0 0 5.5731 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 5.0547 2.1926 0.0000 O 0 0 0 0 0 0 0 0 0 3.5967 1.4905 0.0000 C 0 0 1 0 0 0 0 0 0 4.1691 -0.3186 0.0000 C 0 0 1 0 0 0 0 0 0 6.4479 1.5608 0.0000 O 0 0 0 0 0 0 0 0 0 5.9187 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 5.9295 2.6787 0.0000 C 0 0 0 0 0 0 0 0 0 2.6354 1.8037 0.0000 C 0 0 2 0 0 0 0 0 0 4.2284 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 5.0439 -0.8315 0.0000 C 0 0 2 0 0 0 0 0 0 3.5533 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 4.1691 -1.3178 0.0000 C 0 0 0 0 0 0 0 0 0 6.8043 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 5.9295 3.7099 0.0000 O 0 0 0 0 0 0 0 0 0 2.6515 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 1.6471 1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 2.6515 2.6787 0.0000 O 0 0 0 0 0 0 0 0 0 3.8559 3.2238 0.0000 C 0 0 0 0 0 0 0 0 0 5.3299 -1.9657 0.0000 O 0 0 0 0 0 0 0 0 0 2.4789 -1.1611 0.0000 C 0 0 1 0 0 0 0 0 0 3.8559 -2.1926 0.0000 O 0 0 0 0 0 0 0 0 0 1.9926 -0.5183 0.0000 C 0 0 0 0 0 0 0 0 0 3.0511 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 3.2348 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 1.0315 0.7020 0.0000 C 0 0 1 0 0 0 0 0 0 2.8676 3.4669 0.0000 C 0 0 0 0 0 0 0 0 0 4.5146 3.9368 0.0000 O 0 0 0 0 0 0 0 0 0 2.0466 -2.0899 0.0000 O 0 0 0 0 0 0 0 0 0 1.0315 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0.1727 1.2043 0.0000 O 0 0 0 0 0 0 0 0 0 2.1763 2.7488 0.0000 C 0 0 0 0 0 0 0 0 0 2.6084 4.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0.3998 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7289 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 1.1771 3.0080 0.0000 C 0 0 0 0 0 0 0 0 0 1.6309 4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6039 1.2043 0.0000 C 0 0 1 0 0 0 0 0 0 -0.7289 -0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0.9179 3.9691 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4789 0.7020 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6039 2.1926 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4789 -0.3025 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3537 1.2043 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6039 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3211 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2393 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6201 -1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3373 -1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0870 1.2151 0.0000 O 0 0 0 0 0 0 0 0 0 -4.2393 -0.3025 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4948 -2.3059 0.0000 C 0 0 0 0 0 0 0 0 0 -5.9457 0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 -5.5298 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 -6.3290 -0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 -6.8043 1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 5.3788 -4.5794 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5888 -4.6982 0.0000 O 0 0 0 0 0 0 0 0 0 -4.9305 -4.6281 0.0000 O 0 0 0 0 0 0 0 0 0 4.6388 1.5013 0.0000 H 0 0 0 0 0 0 0 0 0 6.6316 -0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 1 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 6 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 1 0 0 0 12 21 1 0 0 0 0 13 22 1 6 0 0 0 14 23 1 0 0 0 0 14 24 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 21 29 1 0 0 0 0 21 30 2 0 0 0 0 23 31 1 6 0 0 0 25 32 2 0 0 0 0 28 33 1 1 0 0 0 29 34 1 0 0 0 0 29 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 2 0 0 0 0 38 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 1 0 0 0 43 45 1 6 0 0 0 43 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 2 0 0 0 0 46 49 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 2 0 0 0 0 50 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 4 8 1 0 0 0 0 9 13 1 0 0 0 0 23 25 1 0 0 0 0 28 32 1 0 0 0 0 39 42 2 0 0 0 0 51 54 2 0 0 0 0 2 62 1 1 0 0 0 3 63 1 1 0 0 0 > C43H59NO17 > 861.94 > 114977-28-5 > DOCETAXEL TRIHYDRATE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.8641 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0.0024 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7282 1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0.0024 -0.7474 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7282 -0.7474 0.0000 N 0 0 0 0 0 0 0 0 0 0.8666 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5947 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0.8666 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0.0024 -1.7486 0.0000 O 0 0 0 0 0 0 0 0 0 1.7330 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8641 -2.2541 0.0000 C 0 0 0 0 0 0 0 0 0 2.5947 0.7690 0.0000 O 0 0 0 0 0 0 0 0 0 1.7330 2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 7 9 2 0 0 0 0 > C9H11NO4 > 197.191 > 123039-72-5 > 4-AMINO-3,5-DIMETHOXYBENZOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.8185 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0.8185 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0900 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 1.6945 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0900 -0.9837 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9387 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 2.5347 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9387 -0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 3.4379 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 2.5347 -0.5334 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7900 -0.9973 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6412 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4379 -0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6412 0.5306 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 8 1 0 0 0 0 > C11H12O3 > 192.214 > (4-ACETOXYPHENYL)ACETONE $$$$ -- StrEd -- 20 21 0 0 0 0 0 0 0 0 0 -0.0138 -0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0138 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0.8550 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8757 0.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0.8550 -1.6909 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8550 -1.7185 0.0000 O 0 0 0 0 0 0 0 0 0 1.7167 -0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7167 -0.2293 0.0000 C 0 0 0 0 0 0 0 0 0 1.7167 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7167 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 2.6132 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6132 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4474 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6132 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 4.3437 0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 3.4750 -1.2048 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3437 0.2327 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5025 1.7185 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3437 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 7 9 2 0 0 0 0 19 20 2 0 0 0 0 > C17H18O3 > 270.328 > (3-BENZYLOXY-4-METHOXYPHENYL)ACETONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.4237 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4742 0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0.4237 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 1.2926 0.7173 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3191 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4742 1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4742 -1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 2.1255 0.2287 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3191 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0.4501 2.2363 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4742 -2.2363 0.0000 Br 0 0 0 0 0 0 0 0 0 3.0210 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 2.1255 -0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1664 -1.2637 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0210 -0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 7 9 2 0 0 0 0 > C11H13BrO3 > 273.126 > (5-BROMO-2,4-DIMETHOXYPHENYL)ACETONE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.0084 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9110 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0084 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0.8700 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7557 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9110 -0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 1.7052 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7557 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6077 1.0012 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.6077 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 1.7052 -0.5367 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6077 -1.0012 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 6 8 2 0 0 0 0 > C9H9ClO2 > 184.622 > (3-CHLORO-4-HYDROXYPHENYL)ACETONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.0049 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9123 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0049 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0.8689 1.4682 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7595 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9123 -0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 1.7090 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7595 -0.0217 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6115 1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9123 -1.4826 0.0000 C 0 0 0 0 0 0 0 0 0 2.6115 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 1.7090 -0.0626 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6115 -0.5247 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 6 8 2 0 0 0 0 > C11H14O2 > 178.231 > (3,5-DIMETHYL-4-HYDROXYPHENYL)ACETONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.4854 0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0.4202 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3378 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4854 1.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0.4202 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 1.2968 0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3378 -1.2449 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3378 1.7520 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4854 -1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 2.1371 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1878 -1.7520 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1661 1.2569 0.0000 C 0 0 0 0 0 0 0 0 0 3.0427 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 2.1371 -1.2883 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0427 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 7 9 2 0 0 0 0 > C12H16O3 > 208.257 > (2-ETHOXY-4-METHOXYPHENYL)ACETONE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 -0.9191 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9191 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0688 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7751 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0688 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7751 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0.8367 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6310 0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0.8367 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6310 -0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 1.7200 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4676 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 2.5566 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 3.4676 0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 2.5566 -0.5353 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 7 9 2 0 0 0 0 > C12H16O3 > 208.257 > (4-ETHOXY-3-METHOXYPHENYL)ACETONE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 -0.0036 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0036 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9035 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0.8674 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9035 -0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7528 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 1.7023 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7528 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 2.6022 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 1.7023 -0.5317 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6022 -0.9937 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 6 8 1 0 0 0 0 > C9H9IO > 260.074 > (4-IODOPHENYL)ACETONE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.4069 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5001 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 1.2846 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0.4069 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3483 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 2.1228 -0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5001 -1.4942 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3483 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1866 0.5136 0.0000 N 0 3 0 0 0 0 0 0 0 3.0249 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 2.1228 -1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1866 1.4942 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0249 -0.0062 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 7 8 2 0 0 0 0 > C9H9NO3 > 179.175 > (3-NITROPHENYL)ACETONE $$$$ -- StrEd -- 19 20 0 0 0 0 0 0 0 0 0 -1.2962 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1508 -1.7378 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2962 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 -1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0308 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4321 0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0.4861 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0308 -0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0.4861 -0.2255 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8663 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1508 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 1.3534 0.2636 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8663 1.2486 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1508 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 2.2080 -0.2415 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0308 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 3.0562 0.2479 0.0000 N 0 3 0 0 0 0 0 0 0 3.0562 1.2486 0.0000 O 0 0 0 0 0 0 0 0 0 3.8663 -0.2795 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 7 9 2 0 0 0 0 14 16 2 0 0 0 0 > C15H15NO3 > 257.289 > 1-(4-BENZYLOXYPHENYL)-2-NITROETHANE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 -0.7933 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7082 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0.0685 0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7933 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5702 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6938 2.0043 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.9137 0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7082 -1.0245 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5702 -0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 1.7636 0.9570 0.0000 N 0 3 0 0 0 0 0 0 0 -1.6938 -2.0043 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7636 1.9489 0.0000 O 0 0 0 0 0 0 0 0 0 2.5702 0.4321 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 8 9 2 0 0 0 0 > C8H7Cl2NO2 > 220.055 > 1-(2,5-DICHLOROPHENYL)-2-NITROETHANE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.0538 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8565 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0.0538 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0.9160 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7328 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8565 1.2691 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8649 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 1.7724 -0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7328 -1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0029 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 2.6261 0.2425 0.0000 N 0 3 0 0 0 0 0 0 0 -2.5864 -1.7455 0.0000 O 0 0 0 0 0 0 0 0 0 2.6261 1.2463 0.0000 O 0 0 0 0 0 0 0 0 0 3.4371 -0.2850 0.0000 O 0 5 0 0 0 0 0 0 0 -3.4371 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 7 9 2 0 0 0 0 > C10H13NO4 > 211.218 > 1-(2,4-DIMETHOXYPHENYL)-2-NITROETHANE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 -0.3720 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2887 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3720 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0.4939 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1470 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2887 -1.4906 0.0000 C 0 0 0 0 0 0 0 0 0 1.3446 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1470 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0002 0.5180 0.0000 F 0 0 0 0 0 0 0 0 0 2.1902 0.4952 0.0000 N 0 3 0 0 0 0 0 0 0 2.1902 1.4906 0.0000 O 0 0 0 0 0 0 0 0 0 3.0002 -0.0305 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 6 8 2 0 0 0 0 > C8H8FNO2 > 169.155 > 1-(3-FLUOROPHENYL)-2-NITROETHANE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 0.0626 -0.7113 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8617 -0.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0.0626 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0.9291 -0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7283 -0.7113 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8617 -2.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0.9411 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7283 -1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5828 -0.2082 0.0000 O 0 0 0 0 0 0 0 0 0 1.7692 1.2697 0.0000 N 0 3 0 0 0 0 0 0 0 -2.5828 -2.2326 0.0000 O 0 0 0 0 0 0 0 0 0 1.7836 2.2326 0.0000 O 0 0 0 0 0 0 0 0 0 2.5828 0.7643 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 6 8 2 0 0 0 0 > C8H7NO4 > 181.148 > 1-(3,4-DIHYDROXYPHENYL)-2-NITROETHENE $$$$ -- StrEd -- 15 15 0 0 0 0 0 0 0 0 0 0.0210 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0.0210 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8501 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0.8893 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8501 -1.7773 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7213 -0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0.8893 1.2451 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7213 -1.2787 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8501 -2.7689 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5784 0.2115 0.0000 Br 0 0 0 0 0 0 0 0 0 1.7381 1.7688 0.0000 N 0 3 0 0 0 0 0 0 0 0.0322 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5784 -1.7661 0.0000 O 0 0 0 0 0 0 0 0 0 1.7381 2.7689 0.0000 O 0 0 0 0 0 0 0 0 0 2.5784 1.2339 0.0000 O 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 6 8 1 0 0 0 0 > C9H8BrNO4 > 274.071 > 1-(5-BROMO-3,4-DIHYDROXYPHENYL)-2-NITROPROPENE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.8510 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0157 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0.8510 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 1.7199 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8847 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0157 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 2.5986 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8847 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7536 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5986 -0.5175 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 8 2 0 0 0 0 > C8H10BrN > 200.078 > 4-(BROMOMETHYL)BENZYLAMINE $$$$ -- StrEd -- 11 11 0 0 0 0 0 0 0 0 0 0.4297 -0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4273 0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0.4297 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 1.3083 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2866 -0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4273 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 2.1653 0.0108 0.0000 O 0 0 0 0 0 0 0 0 0 1.3083 1.5057 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2866 -1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1653 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1653 1.5057 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 6 9 2 0 0 0 0 > C8H9NO2 > 151.165 > 2393-20-6 > 3-(AMINOMETHYL)BENZOIC ACID $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 0.0056 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0.0056 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0.8684 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8546 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0.8684 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 1.7315 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7315 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 1.7315 0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7315 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 2.6028 0.9910 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5944 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 3.4713 0.4983 0.0000 N 0 0 0 0 0 0 0 0 0 -3.4713 0.4983 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4713 -0.5066 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 6 8 2 0 0 0 0 > C13H21N > 191.316 > 376640-08-3 > 4-HEXYLBENZYLAMINE $$$$ -- StrEd -- 13 11 0 0 0 0 0 0 0 0 0 -0.4561 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3227 0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4561 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0.4056 0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1892 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3227 1.2397 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3227 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 1.2986 -0.2696 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1892 -1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1892 1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 2.1604 0.2142 0.0000 N 0 0 0 0 0 0 0 0 0 1.2143 -1.3793 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.1892 1.6055 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 7 9 2 0 0 0 0 > C8H14Cl2N2O > 225.117 > 784189-95-3 > 2-METHOXYBENZYLHYDRAZINE DIHYDROCHLORIDE $$$$ -- StrEd -- 13 13 0 0 0 0 0 0 0 0 0 1.3119 -0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0.4165 -1.2530 0.0000 O 0 0 0 0 0 0 0 0 0 2.1761 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 1.7886 0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0.8088 0.0999 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4477 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4477 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3119 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3119 0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0.4165 0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1761 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1761 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 1.2782 1.2530 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 3 0 0 0 0 11 12 1 0 0 0 0 > C11H13NO > 175.23 > 2-TERT-BUTOXY-BENZONITRILE $$$$ -- StrEd -- 78 86 0 0 1 0 0 0 0 0 0 0.3634 2.1015 0.0000 C 0 0 1 0 0 0 0 0 0 0.3634 1.1154 0.0000 C 0 0 2 0 0 0 0 0 0 1.3316 2.4000 0.0000 C 0 0 2 0 0 0 0 0 0 -0.5570 2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5570 0.6095 0.0000 C 0 0 1 0 0 0 0 0 0 1.3316 0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 1.8983 1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 1.9371 3.1905 0.0000 C 0 0 1 0 0 0 0 0 0 -1.4052 2.1015 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4052 1.1154 0.0000 C 0 0 2 0 0 0 0 0 0 -0.5570 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 2.8236 1.9323 0.0000 O 0 0 0 0 0 0 0 0 0 2.8236 2.8796 0.0000 C 0 0 2 0 0 0 0 0 0 1.7037 4.1378 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3301 0.6095 0.0000 C 0 0 2 0 0 0 0 0 0 -1.4052 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 3.7923 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3301 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2082 1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3301 1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 4.4192 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2082 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0684 0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 5.4396 2.3687 0.0000 C 0 0 2 0 0 0 0 0 0 -4.0684 -0.4239 0.0000 C 0 0 2 0 0 0 0 0 0 6.0664 1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 5.7893 3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 -4.9286 -0.9124 0.0000 O 0 0 0 0 0 0 0 0 0 7.0908 1.6776 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8366 -0.4672 0.0000 C 0 0 1 0 0 0 0 0 0 7.7003 0.8821 0.0000 C 0 0 2 0 0 0 0 0 0 -6.6843 -0.9124 0.0000 C 0 0 1 0 0 0 0 0 0 -5.8366 0.5532 0.0000 O 0 0 0 0 0 0 0 0 0 7.3072 -0.0697 0.0000 O 0 0 0 0 0 0 0 0 0 8.6863 0.9687 0.0000 C 0 0 1 0 0 0 0 0 0 -7.5833 -0.5493 0.0000 C 0 0 2 0 0 0 0 0 0 -6.6973 -1.9109 0.0000 O 0 0 0 0 0 0 0 0 0 -6.6843 1.0075 0.0000 C 0 0 1 0 0 0 0 0 0 7.9082 -0.8478 0.0000 C 0 0 1 0 0 0 0 0 0 9.3007 0.1642 0.0000 C 0 0 2 0 0 0 0 0 0 9.1102 1.9109 0.0000 O 0 0 0 0 0 0 0 0 0 -7.5833 0.4627 0.0000 C 0 0 1 0 0 0 0 0 0 -8.4052 -1.1199 0.0000 O 0 0 0 0 0 0 0 0 0 -7.5659 -2.4816 0.0000 C 0 0 1 0 0 0 0 0 0 -6.6843 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 8.9202 -0.7393 0.0000 C 0 0 2 0 0 0 0 0 0 7.4978 -1.8075 0.0000 C 0 0 0 0 0 0 0 0 0 10.3251 0.2985 0.0000 O 0 0 0 0 0 0 0 0 0 -8.4873 0.9080 0.0000 O 0 0 0 0 0 0 0 0 0 -7.5659 -3.3856 0.0000 C 0 0 1 0 0 0 0 0 0 -8.4873 -1.9980 0.0000 O 0 0 0 0 0 0 0 0 0 -5.8366 2.4557 0.0000 O 0 0 0 0 0 0 0 0 0 9.5082 -1.5567 0.0000 O 0 0 0 0 0 0 0 0 0 8.0983 -2.6075 0.0000 O 0 0 0 0 0 0 0 0 0 -8.5261 1.8891 0.0000 C 0 0 1 0 0 0 0 0 0 -8.4440 -3.9090 0.0000 C 0 0 1 0 0 0 0 0 0 -6.6973 -3.9303 0.0000 O 0 0 0 0 0 0 0 0 0 -9.3216 -2.5254 0.0000 C 0 0 2 0 0 0 0 0 0 -9.4127 2.3567 0.0000 C 0 0 1 0 0 0 0 0 0 -7.7092 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 -9.3216 -3.4378 0.0000 C 0 0 2 0 0 0 0 0 0 -8.4440 -4.8816 0.0000 O 0 0 0 0 0 0 0 0 0 -10.2032 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 -9.4341 3.3423 0.0000 C 0 0 1 0 0 0 0 0 0 -10.2555 1.8294 0.0000 O 0 0 0 0 0 0 0 0 0 -7.7480 3.3811 0.0000 C 0 0 2 0 0 0 0 0 0 -10.1475 -3.9303 0.0000 O 0 0 0 0 0 0 0 0 0 -8.6172 3.8697 0.0000 C 0 0 2 0 0 0 0 0 0 -10.3251 3.8000 0.0000 O 0 0 0 0 0 0 0 0 0 -6.8873 3.9517 0.0000 C 0 0 0 0 0 0 0 0 0 -8.6341 4.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0.4241 -0.0995 0.0000 H 0 0 0 0 0 0 0 0 0 1.0510 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 -0.5570 1.4488 0.0000 H 0 0 0 0 0 0 0 0 0 2.4908 0.9204 0.0000 H 0 0 0 0 0 0 0 0 0 -1.4052 0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0.3540 3.0448 0.0000 C 0 0 0 0 0 0 0 0 0 2.8157 3.8239 0.0000 O 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 6 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 1 0 0 0 24 27 1 0 0 0 0 25 28 1 1 0 0 0 26 29 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 1 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 6 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 35 40 1 0 0 0 0 35 41 1 6 0 0 0 36 42 1 0 0 0 0 36 43 1 1 0 0 0 44 37 1 1 0 0 0 38 45 1 1 0 0 0 39 46 1 0 0 0 0 39 47 1 1 0 0 0 40 48 1 1 0 0 0 42 49 1 6 0 0 0 44 50 1 0 0 0 0 44 51 1 0 0 0 0 45 52 1 0 0 0 0 46 53 1 6 0 0 0 47 54 1 0 0 0 0 55 49 1 1 0 0 0 50 56 1 0 0 0 0 50 57 1 6 0 0 0 51 58 1 0 0 0 0 55 59 1 0 0 0 0 55 60 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 6 0 0 0 58 63 1 6 0 0 0 59 64 1 0 0 0 0 59 65 1 6 0 0 0 60 66 1 0 0 0 0 61 67 1 1 0 0 0 64 68 1 0 0 0 0 64 69 1 6 0 0 0 66 70 1 6 0 0 0 68 71 1 1 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 16 18 2 0 0 0 0 23 25 1 0 0 0 0 38 42 1 0 0 0 0 40 46 1 0 0 0 0 58 61 1 0 0 0 0 66 68 1 0 0 0 0 2 72 1 6 0 0 0 3 73 1 6 0 0 0 5 74 1 1 0 0 0 7 75 1 6 0 0 0 10 76 1 6 0 0 0 1 77 1 1 0 0 0 1 2 1 0 0 0 0 13 78 1 6 0 0 0 > C51H84O22 > 1049.21 > 55056-80-9 > PROTODIOSCIN $$$$ -- StrEd -- 23 25 0 0 0 0 0 0 0 0 0 -0.8659 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8659 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0.0052 1.2599 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7231 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0.0052 -0.7448 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7231 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0.8658 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0.0052 2.2554 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5941 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7231 2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0.8658 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5941 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 1.7265 1.2669 0.0000 O 0 0 0 0 0 0 0 0 0 1.7265 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4582 -0.7346 0.0000 O 0 0 0 0 0 0 0 0 0 1.7265 2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 2.5975 -0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 1.7196 -1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3189 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 3.4652 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 2.5802 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 3.4582 -1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 4.3189 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 21 22 1 0 0 0 0 > C17H14O6 > 314.295 > 5,4'-DIHYDROXY-3,7-DIMETHOXYFLAVONE $$$$ -- StrEd -- 31 33 0 0 1 0 0 0 0 0 0 -0.4248 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4248 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2787 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0.4418 -1.7565 0.0000 O 0 3 0 0 0 0 0 0 0 0.4418 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2787 0.2473 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2787 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1580 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 1.3085 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 1.3085 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2787 1.2618 0.0000 C 0 0 1 0 0 0 0 0 0 -2.1580 -3.2784 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0288 -1.7565 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1580 1.7523 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4248 1.7352 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0288 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1580 -4.2548 0.0000 O 0 0 0 0 0 0 0 0 0 3.0288 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 3.0288 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 2.1792 1.2237 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1580 2.7668 0.0000 C 0 0 1 0 0 0 0 0 0 -3.0288 1.2744 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4248 2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9124 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 3.9124 -1.7438 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2787 3.2571 0.0000 C 0 0 1 0 0 0 0 0 0 -2.9992 3.2571 0.0000 O 0 0 0 0 0 0 0 0 0 -1.2787 4.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0.4037 -2.6780 0.0000 Cl 0 5 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 11 6 1 1 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 1 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 6 0 0 0 28 30 1 6 0 0 0 9 10 1 0 0 0 0 13 18 1 0 0 0 0 20 21 1 0 0 0 0 25 28 1 0 0 0 0 > C20H19ClO10 > 454.82 > 57186-11-5 > CYANIDIN 3-ARABINOSIDE $$$$ -- StrEd -- 40 44 0 0 1 0 0 0 0 0 0 -1.6897 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6897 -1.2995 0.0000 C 0 0 1 0 0 0 0 0 0 -0.8595 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5201 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8470 -1.7894 0.0000 C 0 0 2 0 0 0 0 0 0 -2.5201 -1.7894 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8595 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0000 1.2829 0.0000 O 0 0 0 0 0 0 0 0 0 -2.5201 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3546 1.2829 0.0000 O 0 0 0 0 0 0 0 0 0 -0.0208 -1.2995 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8470 -2.7567 0.0000 C 0 0 2 0 0 0 0 0 0 -2.5201 -2.7567 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0000 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6897 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0.8345 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0.8096 -1.7644 0.0000 C 0 0 1 0 0 0 0 0 0 -1.6897 -3.2341 0.0000 C 0 0 1 0 0 0 0 0 0 -0.0000 -3.2341 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3546 -3.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0.8345 2.7525 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0000 4.1766 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6897 4.1766 0.0000 O 0 0 0 0 0 0 0 0 0 1.6814 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 1.6150 -1.2995 0.0000 C 0 0 1 0 0 0 0 0 0 0.8096 -2.7068 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6897 -4.1766 0.0000 O 0 0 0 0 0 0 0 0 0 -4.1765 -2.7567 0.0000 O 0 0 0 0 0 0 0 0 0 2.4993 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 1.6814 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 2.4619 -1.7644 0.0000 C 0 0 2 0 0 0 0 0 0 1.6399 -0.3196 0.0000 O 0 0 0 0 0 0 0 0 0 1.6150 -3.1968 0.0000 C 0 0 0 0 0 0 0 0 0 3.3421 1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 2.4993 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 2.4619 -2.7068 0.0000 C 0 0 1 0 0 0 0 0 0 3.2839 -1.2995 0.0000 O 0 0 0 0 0 0 0 0 0 3.3421 0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 3.3047 -3.1968 0.0000 O 0 0 0 0 0 0 0 0 0 4.1765 -0.1619 0.0000 O 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 6 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 17 11 1 1 0 0 0 12 18 1 0 0 0 0 12 19 1 1 0 0 0 13 20 1 1 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 6 0 0 0 20 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 6 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 31 37 1 1 0 0 0 34 38 2 0 0 0 0 36 39 1 6 0 0 0 38 40 1 0 0 0 0 9 15 2 0 0 0 0 13 18 1 0 0 0 0 16 21 2 0 0 0 0 33 36 1 0 0 0 0 35 38 1 0 0 0 0 > C26H28O14 > 564.5 > VITEXIN-2''-O-XYLOSIDE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.0107 0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0.8822 0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0.0107 -0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8609 0.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0.8822 1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 -0.8609 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7324 0.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0.8715 -1.4864 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7324 -0.9892 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5932 0.5187 0.0000 F 0 0 0 0 0 0 0 0 0 2.5932 0.5294 0.0000 Cl 0 0 0 0 0 0 0 0 0 1.7431 0.0321 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 12 1 0 0 0 0 12 2 1 0 0 0 0 6 9 2 0 0 0 0 > C8H5ClF2O > 190.577 > 60468-36-2 > 2-CHLORO-2',5'-DIFLUOROACETOPHENONE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 0.4394 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4273 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0.4394 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 1.3059 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2939 0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4273 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 2.1605 1.7477 0.0000 N 0 0 0 0 0 0 0 0 0 -1.2939 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1605 1.2566 0.0000 F 0 0 0 0 0 0 0 0 0 -0.4273 -1.7477 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 3 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 8 2 0 0 0 0 > C7H3BrFN > 200.01 > 179898-34-1 > 3-BROMO-5-FLUOROBENZONITRILE $$$$ -- StrEd -- 12 12 0 0 0 0 0 0 0 0 0 0.4453 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0.4453 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4189 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 1.3215 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4189 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 1.3047 -1.4937 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3072 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 2.1833 0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 1.3215 1.4937 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3072 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 2.1640 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1833 0.4802 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 10 1 0 0 0 0 > C9H10O3 > 166.177 > 31405-60-4 > 5'-HYDROXY-2'-METHOXYACETOPHENONE $$$$ -- StrEd -- 14 14 0 0 0 0 0 0 0 0 0 -0.4407 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4407 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2901 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0.4284 1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2901 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1519 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 1.2901 0.5080 0.0000 O 0 0 0 0 0 0 0 0 0 0.4284 2.0062 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1519 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2901 -2.0062 0.0000 Br 0 0 0 0 0 0 0 0 0 -3.0209 1.0147 0.0000 Br 0 0 0 0 0 0 0 0 0 2.1542 1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0209 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 3.0209 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 6 9 1 0 0 0 0 > C10H10Br2O2 > 322. > ETHYL 3,5-DIBROMO-4-METHYLBENZOATE $$$$ -- StrEd -- 10 10 0 0 0 0 0 0 0 0 0 -0.1854 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6767 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1854 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0523 0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 1.5483 0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0.6767 -1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9167 0.3167 0.0000 N 0 0 0 0 0 0 0 0 0 1.5483 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 2.4151 0.8223 0.0000 I 0 0 0 0 0 0 0 0 0 -2.4151 1.1811 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 6 8 2 0 0 0 0 > C7H6INO > 247.035 > 3-IODOBENZALDOXIME $$$$ -- StrEd -- 35 39 0 0 1 0 0 0 0 0 0 0.4421 -1.0172 0.0000 C 0 0 1 0 0 0 0 0 0 1.3364 -0.5052 0.0000 C 0 0 1 0 0 0 0 0 0 -0.4421 -0.5052 0.0000 C 0 0 1 0 0 0 0 0 0 0.4421 -2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.4421 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 1.3364 0.4847 0.0000 C 0 0 2 0 0 0 0 0 0 2.2000 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 1.3364 -1.5361 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3330 -1.0172 0.0000 C 0 0 2 0 0 0 0 0 0 -0.4421 0.4847 0.0000 C 0 0 0 0 0 0 0 0 0 -0.4421 -2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 2.2000 1.0172 0.0000 C 0 0 1 0 0 0 0 0 0 0.4421 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 3.0671 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3330 -2.0276 0.0000 C 0 0 1 0 0 0 0 0 0 -2.2034 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3330 -0.0478 0.0000 C 0 0 0 0 0 0 0 0 0 3.0671 0.4950 0.0000 C 0 0 1 0 0 0 0 0 0 2.2000 2.0140 0.0000 C 0 0 1 0 0 0 0 0 0 -2.2034 -2.5260 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0876 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 3.9614 1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 3.8897 0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 3.0569 2.5567 0.0000 C 0 0 0 0 0 0 0 0 0 1.3364 2.4816 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0876 -2.0276 0.0000 C 0 0 2 0 0 0 0 0 0 -1.9816 -3.5569 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5448 -3.5228 0.0000 C 0 0 0 0 0 0 0 0 0 3.9614 2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 3.0500 3.5569 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9614 -2.5158 0.0000 O 0 0 0 0 0 0 0 0 0 -0.4421 -1.4507 0.0000 H 0 0 0 0 0 0 0 0 0 1.3364 1.3005 0.0000 H 0 0 0 0 0 0 0 0 0 2.1761 0.0683 0.0000 H 0 0 0 0 0 0 0 0 0 -1.3330 -2.9629 0.0000 H 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 1 0 0 0 19 24 1 0 0 0 0 19 25 1 6 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 2 0 0 0 0 26 31 1 1 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 14 18 1 0 0 0 0 21 26 1 0 0 0 0 24 29 1 0 0 0 0 3 32 1 6 0 0 0 6 33 1 6 0 0 0 12 34 1 1 0 0 0 15 35 1 6 0 0 0 > C30H50O > 426.73 > (+)-TARAXASTEROL $$$$ -- StrEd -- 48 54 0 0 1 0 0 0 0 0 0 0.1696 0.1361 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7420 -0.3918 0.0000 C 0 0 2 0 0 0 0 0 0 1.0755 -0.3918 0.0000 C 0 0 2 0 0 0 0 0 0 -0.7253 0.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0.1696 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7420 -1.4535 0.0000 C 0 0 2 0 0 0 0 0 0 -1.6759 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 2.0040 0.1195 0.0000 C 0 0 1 0 0 0 0 0 0 1.0755 -1.4535 0.0000 C 0 0 0 0 0 0 0 0 0 1.0755 1.7260 0.0000 C 0 0 0 0 0 0