HMDB0060091 RDKit 3D Benzo[a]pyrene-4,5-oxide 33 38 0 0 0 0 0 0 0 0999 V2000 4.6190 0.8366 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -0.4998 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -1.0553 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -0.2277 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.1431 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 1.6583 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1796 1.9770 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 1.4969 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 0.1463 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -0.7231 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5124 -2.0714 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 -2.5642 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -1.6990 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1655 -2.1326 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -1.2571 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 0.0783 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 0.5575 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -0.3239 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 1.9414 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.0782 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 2.2583 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6398 1.2456 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -1.1367 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -2.1129 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 2.7084 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 3.0429 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -2.7524 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9449 -3.6187 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -3.2070 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 -1.6343 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 0.8373 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 2.0399 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 1.9702 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 6 1 1 0 21 8 1 0 10 4 1 0 18 13 1 0 21 19 1 0 18 9 1 0 1 22 1 0 2 23 1 0 3 24 1 0 6 25 1 0 7 26 1 0 11 27 1 0 12 28 1 0 14 29 1 0 15 30 1 0 16 31 1 0 19 32 1 0 21 33 1 0 M END