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Showing structure for BMDB0062547 (9Z,13E-octadecadienoic acid)
15825497 -OEChem-12262200233D 52 51 0 0 0 0 0 0 0999 V2000 -4.1670 -2.9472 -1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -1.5276 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -1.8685 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -2.2387 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -2.5378 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -1.5288 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -2.0529 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -0.0053 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -2.7237 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 0.4234 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 1.8237 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 1.1987 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 1.3890 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 3.2270 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 3.4779 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -2.3124 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 1.7386 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 2.0021 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 2.9324 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 1.5301 2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -2.1411 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -0.7839 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -3.3200 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -2.0614 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -3.6262 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -2.3123 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.7657 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -1.9475 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -2.2496 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -0.9653 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 0.3783 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 0.4368 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -2.4657 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -3.8116 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 0.0708 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 2.9122 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 1.5853 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9992 1.4140 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.2994 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 1.6139 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 3.7167 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 3.7015 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 3.0579 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 4.5593 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 1.2586 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 1.2395 1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 1.6245 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 3.3367 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 1.9792 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 1.9775 3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 0.4611 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 -2.6925 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 52 1 0 0 0 0 2 16 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 10 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 12 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15825497 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 71 6 32 55 33 70 4 48 22 59 38 66 72 13 49 44 40 30 28 18 34 50 78 41 76 15 31 7 43 16 42 17 69 21 67 20 60 29 3 26 64 53 45 36 77 25 37 39 9 73 54 19 61 46 63 74 57 65 27 23 24 47 14 12 62 52 35 10 58 75 8 68 51 56 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 -0.29 11 0.14 12 -0.29 13 0.14 15 0.14 16 0.66 18 -0.29 19 -0.29 2 -0.57 35 0.15 38 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 16 anion 4 11 12 13 18 hydrophobe 4 14 15 17 19 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 00F17A5900000001 > <PUBCHEM_MMFF94_ENERGY> 1.1924 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18052808157898862664 104564 63 18408604781897124446 10670039 82 18342465854667382598 10708813 3 18410300245506026592 12788726 201 18266468779049466876 1361 2 17615670853120209085 14100547 121 18339642218248826769 14251757 17 17242699131065812551 14464042 87 18340486767907181071 19734167 9 17908949203287189642 20261772 1 18263090933241801112 20765182 20 17830485815234454697 20765182 5 18411698824217313041 21315764 21 17607794317027464605 266924 78 16230016104091878924 5282274 181 18193840332196603004 6287921 2 17623587353961295737 6438718 38 18202284697282815374 7064713 232 18199192789028739985 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 8.43 5.19 1.74 3.32 0.59 -0.58 1.25 -2.94 -5.15 1.37 -0.86 -0.58 -3.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.125 > <PUBCHEM_SHAPE_VOLUME> 250.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062547 (9Z,13E-octadecadienoic acid)
