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Showing structure for BMDB0109645 (16-Methylheptadecanoic acid)
21859 -OEChem-09042103243D 56 55 0 0 0 0 0 0 0999 V2000 -10.7034 -0.6004 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6697 1.4089 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -0.4399 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 0.4122 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6161 0.3176 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -0.3245 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 0.5507 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -0.5021 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 -0.1875 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 0.3232 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2938 0.6638 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -0.5482 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6144 -0.0836 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 0.2315 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 -0.5943 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0669 0.2473 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7718 -1.3308 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7991 0.8580 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3321 -0.6015 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6058 0.1995 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -0.8197 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -1.3151 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 0.7508 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 1.3125 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 0.7529 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 1.1625 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -0.7015 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 -1.2004 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 0.9287 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 1.4258 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -1.3208 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -0.9654 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 -1.0836 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 -0.5279 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 0.7927 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 1.1309 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 1.0131 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2503 1.5592 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -1.0339 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -1.3496 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6324 -0.3957 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 1.0230 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 0.7388 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 -1.3574 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 -1.1281 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0563 1.0144 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0843 0.7814 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6567 -1.0907 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0366 -2.0976 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7621 -1.7786 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8405 1.1958 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7244 1.7427 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7456 0.3582 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3529 -1.0773 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3299 -1.3823 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5330 -0.0893 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 56 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 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 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 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 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 14 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 18 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21859 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 9 20 72 60 43 17 38 65 6 47 62 12 71 69 70 24 30 34 7 80 81 13 29 8 37 32 66 35 41 54 77 61 46 28 76 31 10 45 64 49 21 74 25 75 52 82 78 67 27 40 59 22 4 26 48 63 2 57 53 23 19 55 11 42 33 44 36 16 15 3 50 68 73 39 5 79 51 14 58 56 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 19 0.06 2 -0.57 20 0.66 56 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 3 1 2 20 anion 3 13 17 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000556300000001 > <PUBCHEM_MMFF94_ENERGY> 5.073 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 14251764 46 18410573989446418435 14251920 1 18410573985151451147 15061470 23 18410572881350754460 15510794 2 18412548712536327655 21362267 2 18115294700427794804 21362267 313 18188765024913803064 232437 2 18272651250926996230 23521765 1 18341894099423985666 23581129 1 18409448093834543107 33684 2 18410855464423129090 59520647 119 18272932765382339982 67123 10 18410573989446424938 8209 1 18410855468723371147 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 47.81 0.97 0.64 8.4 0.01 -0.01 -2.04 -1.35 -0.43 -0.07 -0.3 0.03 0.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 727.984 > <PUBCHEM_SHAPE_VOLUME> 255.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109645 (16-Methylheptadecanoic acid)
