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Showing structure for BMDB0062582 (cis-8-Oleic acid)
5282757 -OEChem-12262200393D 54 53 0 0 0 0 0 0 0999 V2000 9.3735 1.2173 0.8355 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0754 2.3043 -0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 0.5097 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -0.0448 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -0.5789 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 1.0035 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -0.0763 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2155 0.5122 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7805 -1.1000 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -0.4544 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.4959 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.6651 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -1.2705 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2278 1.6140 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 0.4284 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -2.2814 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -2.3574 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2703 0.2658 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6553 1.0952 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2506 1.3744 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0296 0.9208 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 1.3333 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7663 -0.8710 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9508 -0.4650 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -1.3967 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5441 -0.9984 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 1.4189 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 1.8354 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 0.3193 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 0.7737 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3121 -0.2934 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4497 0.0738 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 -1.4719 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.5952 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -0.4776 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 0.5443 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -2.4932 -0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -1.4861 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -1.6486 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -0.6583 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -0.2758 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.2760 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1062 2.4426 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0423 2.0133 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 1.4118 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 0.4175 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 -3.1147 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -3.2567 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7343 -0.6849 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 0.2593 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8798 0.7226 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3636 1.8971 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8189 0.2813 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0242 1.9330 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282757 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 50 67 25 61 78 74 88 41 83 22 87 26 64 81 86 68 34 69 45 63 18 3 19 2 85 32 49 52 33 59 47 28 82 15 8 53 48 79 20 38 39 71 10 13 76 42 44 29 54 4 6 73 9 62 17 7 11 43 27 72 24 31 37 77 57 70 65 80 21 55 56 60 23 14 5 35 58 75 16 30 51 36 66 84 40 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00509BC500000001 > <PUBCHEM_MMFF94_ENERGY> 2.5431 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 10429389 143 18409166619148151817 12539745 222 10809333435178743999 12838862 33 18272643559205078328 13673619 4 10303810969216734827 14216079 64 8070029969409176184 14251920 17 18410854366225213501 14344974 52 17274814800634664203 15419008 145 13334731303162083887 155225 1 18411136927100818633 1754911 235 17418092122575562445 1818759 1 11671778278494417437 20157964 124 18340209591929405478 20771845 65 8142078767450073566 21095086 128 10447928369390060957 21267235 1 9151173146993728818 21403212 168 15430034353435943579 21585481 151 9583508825266995005 21585482 111 18126001810164975464 23524908 199 17917721167800580158 246663 6 10592041362726890615 4107672 100 12319190472898741347 5283384 27 18410576184222296423 5470011 282 12463570686669123352 5719381 82 10231759964175259620 57816332 2 17989490697058828015 6327066 14 18343586265595634118 636775 72 18261675883864308013 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 36 2.1 0.94 18.67 0.42 0.04 -32.94 -2.04 -2.04 -0.31 -0.27 0.16 0.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 733.624 > <PUBCHEM_SHAPE_VOLUME> 252.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062582 (cis-8-Oleic acid)
