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Showing structure for BMDB0062097 (cis-11-Octadecenoic acid)
5282761 -OEChem-09282122593D 54 53 0 0 0 0 0 0 0999 V2000 6.6470 -0.7858 -0.5301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.2443 1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -1.9688 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 -1.8734 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -1.5210 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2306 -2.3569 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -1.6182 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 -2.3149 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 -1.1447 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 -0.9453 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 1.9821 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 2.4964 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 1.8141 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 2.6336 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 0.1103 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.2371 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5619 1.2806 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 3.1155 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 3.2854 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 -0.7076 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -1.3458 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 -3.0023 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -0.8400 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 -2.4845 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -0.4859 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -2.1334 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -3.3885 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -1.7517 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -2.6576 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -1.0187 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 -2.6569 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4916 -3.0391 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -0.1074 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -1.7426 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 -1.0709 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -0.6387 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 2.6856 -1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 1.0265 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 1.8062 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 3.4680 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 1.1870 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 2.7903 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 3.3407 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.6677 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 -0.1069 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.2832 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -0.6555 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 1.9286 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 2.3975 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 4.0729 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 4.0222 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 3.6290 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 2.3373 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4294 -0.4349 -0.0537 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 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 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 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 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 20 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 18 19 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> 5282761 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 19 51 65 7 25 20 35 13 54 34 2 77 10 17 56 27 76 15 45 14 4 60 16 37 38 49 36 55 43 31 39 3 11 72 6 41 12 47 71 78 29 18 53 75 68 5 44 66 30 8 26 48 46 67 24 42 40 22 52 57 59 61 21 9 63 50 58 73 74 32 62 69 33 23 64 70 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.14 13 0.14 15 -0.29 16 0.06 17 -0.29 2 -0.57 20 0.66 45 0.15 48 0.15 54 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion 3 11 13 17 hydrophobe 3 12 14 18 hydrophobe > <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> 00509BC900000001 > <PUBCHEM_MMFF94_ENERGY> -1.1344 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.517 > <PUBCHEM_SHAPE_FINGERPRINT> 10730089 173 18410295779046201694 1100329 8 18410294705029947593 12596602 18 17458063746595518026 12838862 33 18265598919776649229 13402501 40 18341610391111805976 14466204 15 18336263461824172818 18336668 15 18186243926345349693 20721686 56 18263927816431069779 23402539 116 18413384341215246966 23557571 272 18343029865425069718 23559900 14 18412536613903358489 338550 245 18335421334923174764 59567204 34 18410294705446549268 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 13.41 4.23 0.86 11.31 3.11 0.08 -5.5 1.15 -0.4 -0.33 0.24 -0.03 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.047 > <PUBCHEM_SHAPE_VOLUME> 252.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062097 (cis-11-Octadecenoic acid)
