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Showing structure for BMDB0109625 (16Z-Octadecenoic acid)
5312443 -OEChem-12282220393D 54 53 0 0 0 0 0 0 0999 V2000 -10.6083 0.6875 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 -0.8865 -1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -0.3977 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 0.2864 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.1291 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -0.2820 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -0.5771 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 0.3486 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 0.0260 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -0.2451 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -0.7219 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 0.4083 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 -0.0973 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -0.1246 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2643 -0.8662 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2674 0.5191 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5261 -0.2338 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5349 -0.0007 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1933 0.7308 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7657 1.2970 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -0.2661 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -1.4765 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 1.3614 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 0.1789 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 1.1985 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 0.0547 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.1335 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -1.3653 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -0.5342 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -1.6380 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 1.4323 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1445 0.1880 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4656 -0.0122 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 1.0828 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.1000 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 -1.3259 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -1.7733 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7685 -0.7051 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 1.4922 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 0.2517 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9941 -0.0911 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 0.9496 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9939 0.0159 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0503 -1.2090 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -1.8947 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2734 -0.9633 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3209 0.3286 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2245 1.6017 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 -0.5776 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1017 1.1299 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4680 0.9900 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7871 2.3906 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7583 1.0178 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4454 0.3804 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 54 1 0 0 0 0 2 18 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 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 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5312443 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 56 34 19 2 50 40 5 38 58 10 31 22 55 47 29 9 7 32 61 37 28 13 60 26 25 39 59 21 17 4 45 43 62 3 42 53 18 41 36 30 6 64 52 12 63 51 54 49 35 57 23 15 27 8 44 14 24 16 20 46 33 11 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 15 0.14 16 0.06 17 -0.29 18 0.66 19 -0.29 2 -0.57 20 0.14 49 0.15 50 0.15 54 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 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> 00510FBB00000001 > <PUBCHEM_MMFF94_ENERGY> 3.2783 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 14251764 46 18410573985151457642 14251920 1 17918274242315788755 14344974 52 17095245856190200817 14428016 248 18410580582696523744 15061470 23 18260545615025919237 15510794 2 13398631670833672340 155225 1 18259987102986790764 16120349 18 18187085079576090084 21362267 2 17604140545268151772 21362267 313 17896874366438109040 232437 2 17703789219409711447 23521765 1 18341894082370827627 23581129 1 18409448080954974579 335352 9 18344144808331854022 33684 2 18131068225276557730 59521270 166 17989200423497241453 67123 10 18273214196532520827 8209 1 17917991672496925082 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 46.66 0.91 0.84 14.2 0.18 0.09 7.3 3.62 -1.77 0.15 0.04 0.06 -1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 732.892 > <PUBCHEM_SHAPE_VOLUME> 252.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109625 (16Z-Octadecenoic acid)
