HMDB0060439 RDKit 3D Benzo[a]pyrene-7,8-oxide 33 38 0 0 0 0 0 0 0 0999 V2000 2.7647 1.5945 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 1.3594 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -0.0131 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.6800 1.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -1.0791 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -0.7680 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -1.7966 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 -1.5395 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -2.5896 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -2.3149 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -1.0230 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 -0.7724 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 0.5252 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.5616 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 1.2833 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 2.2945 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 2.0510 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 0.7692 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 0.5176 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -0.2432 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.0007 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 2.6249 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 2.1751 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 -0.1989 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -2.0932 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -2.8268 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -3.5803 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 -3.1442 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 -1.6156 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6644 0.7244 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 2.5695 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 3.3215 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 2.9060 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 19 1 1 0 5 3 1 0 19 6 1 0 20 8 1 0 21 11 1 0 21 15 1 0 1 22 1 0 2 23 1 0 3 24 1 0 5 25 1 0 7 26 1 0 9 27 1 0 10 28 1 0 12 29 1 0 13 30 1 0 14 31 1 0 16 32 1 0 17 33 1 0 M END