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Showing structure for LMDB00917 (trans-7-Octadecenoic acid)
5282756 -OEChem-10012102193D 54 53 0 0 0 0 0 0 0999 V2000 -2.5386 3.4218 -2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 3.9295 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -1.7418 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 -2.3362 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -2.3559 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 -1.6855 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -1.6976 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -2.2564 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 -2.3407 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 -2.0927 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 -1.7328 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 1.9675 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 1.9487 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 1.3129 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -0.6543 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 2.6710 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -0.1253 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -2.4103 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 2.7486 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 3.4295 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -1.8803 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 -0.6614 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.2260 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 -3.4126 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -3.4289 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -2.2616 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 -0.6031 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 -1.8141 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 -0.6265 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -1.7891 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 -3.3216 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -1.7603 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -2.2430 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -3.4152 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6691 -2.7074 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -2.4704 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 -0.6678 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -1.7937 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 3.0051 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 1.4607 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 2.4170 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 0.9153 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 1.8974 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 1.3626 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 0.0070 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 2.1691 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 3.6899 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 -0.7887 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -2.3397 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 -3.4691 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1239 -1.9338 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 3.3060 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 1.7366 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 3.8636 -1.9823 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 11 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 18 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 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 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 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 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 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282756 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 16 6 22 13 24 4 5 57 64 63 9 10 29 69 41 58 49 23 37 50 2 59 12 42 65 55 43 20 61 34 26 47 71 17 21 32 52 1 62 60 40 72 68 46 56 11 30 48 38 35 19 18 44 31 33 8 45 36 67 14 51 39 73 70 28 66 25 15 7 53 27 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.14 14 0.14 15 -0.29 17 -0.29 19 0.06 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 18 hydrophobe 1 2 acceptor 3 1 2 20 anion 3 12 14 17 hydrophobe 3 13 16 19 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> 00509BC400000003 > <PUBCHEM_MMFF94_ENERGY> 0.2429 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.504 > <PUBCHEM_SHAPE_FINGERPRINT> 10316853 100 18122908625450297181 10688039 33 18334580156697849702 108634 29 17912359823853316102 12422481 6 18343311362097656641 13075007 39 18117569650293864563 13402501 40 18270110219604998893 13561361 72 18337107874169862417 13965767 371 17771043176311442738 15420108 30 17557701662314202526 18785283 64 17904212769093374099 19319366 153 14598892249464066798 20621476 7 18270677683389752058 508706 21 18265608789173574269 5283268 108 18409731802299911762 5312544 6 16609403836707111479 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 10.24 5.69 1.79 11.36 6.02 0.03 -9.23 -5.1 3.1 2.01 -0.59 0.54 4.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 733.57 > <PUBCHEM_SHAPE_VOLUME> 252.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00917 (trans-7-Octadecenoic acid)
