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Showing structure for BMDB0010220 (9(10)-EpODE)
16061060 -OEChem-09032123463D 51 51 0 1 0 0 0 0 0999 V2000 4.4969 -1.7442 -0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9060 1.0494 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3873 -0.6463 1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -1.6149 -0.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9207 -1.2319 0.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3266 -2.9154 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 0.1869 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -2.8573 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -1.8756 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -1.8054 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 0.7334 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 -0.8794 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -0.8968 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 1.2834 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7402 0.1014 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.4260 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0752 0.0956 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.8531 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2405 3.5248 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 2.9338 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 2.2793 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 -0.8540 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 -1.8742 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1651 -3.2121 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -3.7047 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 0.2706 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 0.8325 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -2.5716 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 -3.8607 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -0.8691 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -2.1716 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -2.8183 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1702 -1.4883 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 0.6584 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 0.1437 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -1.1697 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.9082 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -0.6654 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 1.6305 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 1.1137 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9208 -0.1354 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 0.9551 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 0.8623 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 3.3592 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 4.5496 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 2.2320 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 3.7478 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7704 1.0583 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 2.9943 -2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 1.8991 -3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 1.4371 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16061060 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 101 95 20 62 117 61 11 32 4 16 57 38 102 25 40 44 92 113 53 114 56 19 76 90 12 72 23 84 105 125 1 79 29 87 128 99 33 100 8 50 63 39 104 111 75 42 73 54 14 126 36 119 5 46 83 58 80 10 24 115 124 110 52 103 65 6 48 108 67 28 127 107 59 9 71 55 43 89 81 26 47 34 123 112 51 91 18 77 22 60 82 121 120 45 118 66 21 96 98 86 7 30 68 74 69 85 93 35 70 41 15 78 3 116 13 106 122 97 64 27 31 109 94 88 37 49 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.3 11 -0.29 14 -0.29 15 0.06 16 0.28 17 0.66 18 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.1 23 0.1 3 -0.57 34 0.15 39 0.15 4 -0.05 44 0.15 45 0.15 48 0.5 5 -0.05 6 0.09 7 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00F5128400000002 > <PUBCHEM_MMFF94_ENERGY> 11.5406 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 18262799537038426902 11140007 195 18410006650115879837 11244481 83 17242184667377607130 12617007 42 18261114075727992024 13075007 39 18115036302488550315 13422730 153 17986647420946037703 14251764 38 18193833980114682211 151778 21 18191873546376140437 15210252 30 18261120690373111292 17093844 170 18342167878394373808 18785283 64 18189059849007533029 21304253 335 18059853990979968467 23558518 356 17978495752748401146 338550 245 18412268311675909537 508706 21 17969489417462166797 513532 50 17203055174369508020 5283268 108 18334008372223560460 6443956 14 18343300375054608176 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 12.31 4.13 1.77 29.07 1.51 0.19 -1.13 -3.62 -4.05 1.68 -1.63 1.4 0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.505 > <PUBCHEM_SHAPE_VOLUME> 254.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0010220 (9(10)-EpODE)
