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Showing structure for BMDB0001244 (15-Keto-13,14-dihydroprostaglandin A2)
5283042 -OEChem-09032119563D 54 54 0 1 0 0 0 0 0999 V2000 -4.5473 -1.3888 1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -2.9179 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 3.2596 -2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 2.5495 -1.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 -2.0308 -0.8613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4364 -1.0814 0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4078 -2.4727 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 0.2928 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -3.1956 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -1.8056 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -1.3254 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 -3.0983 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -1.7477 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 1.2728 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -0.6294 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -1.1175 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8475 2.1176 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 0.0213 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 2.2157 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 -0.4741 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 3.6088 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8943 0.6487 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 4.0905 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 3.2079 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -1.5699 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 -0.9992 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -2.9306 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -3.2588 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 0.7342 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 0.1825 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -4.0494 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.5567 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 -0.8693 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 -3.8003 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 1.2836 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 -0.1905 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.1362 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 -1.5556 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 -1.9162 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 0.4663 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1714 0.8104 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 2.7659 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 1.9850 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 1.4646 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -1.2744 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8769 -0.8978 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 3.5920 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 4.3370 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 0.2727 0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 1.4535 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9379 1.0711 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 5.0949 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 4.1601 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 2.7004 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283042 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 51 88 61 3 79 96 10 89 30 85 32 81 24 64 11 52 90 15 43 67 78 76 62 87 55 39 86 69 101 92 95 57 63 14 13 54 22 65 42 97 27 47 50 83 16 6 20 7 70 9 68 71 94 73 29 38 1 44 84 28 41 23 18 60 98 49 34 31 2 17 75 25 80 8 91 53 66 46 59 74 48 21 12 37 19 99 40 58 100 35 4 77 33 72 82 56 26 93 45 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.57 10 0.49 11 0.06 12 -0.14 13 0.45 14 -0.29 15 0.06 17 -0.29 19 0.14 2 -0.57 23 0.06 24 0.66 3 -0.65 31 0.15 34 0.15 35 0.15 4 -0.57 42 0.15 5 0.14 54 0.5 6 0.06 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 15 16 18 20 hydrophobe 4 17 19 21 23 hydrophobe 5 5 6 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 36 > <PUBCHEM_CONFORMER_ID> 00509CE200000005 > <PUBCHEM_MMFF94_ENERGY> 19.4712 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18341047420759630248 10087517 78 18341328977029684354 10670039 82 18413666908052049954 10816530 145 18261390113144574986 11595378 159 18262504923814917234 13773456 30 17686044012387070644 17627616 140 17975986684873525836 18336668 15 18334576896912552933 20765182 5 18411421709123070084 20771845 171 17321547529015517799 22956985 138 17251469072148725571 238 59 16678923127043350989 25019877 29 16845020125054397767 469060 322 18187088343202511120 474144 1 18044117840645503349 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 12.38 5.52 1.34 34.2 3.98 -0.31 -4.56 3.92 -5.66 -1.02 -0.99 1.32 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 926.849 > <PUBCHEM_SHAPE_VOLUME> 279.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0001244 (15-Keto-13,14-dihydroprostaglandin A2)
