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Showing structure for CDB005767 (n-heptadecanol )
15076 -OEChem-10181923303D 54 53 0 0 0 0 0 0 0999 V2000 10.7286 0.4046 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -0.4230 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 0.3912 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 0.4464 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -0.4754 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -0.3692 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 0.3873 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 0.4469 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4603 -0.4792 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 -0.3636 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 0.3310 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0340 0.5063 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 -0.4799 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3003 -0.3533 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3169 0.3903 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5913 0.4678 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5914 -0.4461 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8525 -0.3821 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -1.0819 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -1.0721 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 1.0737 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 1.0165 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 1.0875 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 1.1127 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -1.1056 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 -1.1462 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 -1.0334 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 -1.0206 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 1.0401 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 1.0361 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 1.1386 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4851 1.0702 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -1.1743 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -1.0916 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -1.0201 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 -1.0157 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 0.9181 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 1.0564 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0379 1.2007 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0244 1.1112 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 -1.1619 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -1.1049 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2905 -0.9732 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2959 -1.0412 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 1.0622 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 1.0414 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 1.1419 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6015 1.1002 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6198 -1.0786 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6508 -1.0856 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8873 -1.0416 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8957 -1.0021 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7416 0.2558 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5138 -0.1688 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 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 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 M END > <PUBCHEM_COMPOUND_CID> 15076 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 58 15 16 52 5 39 43 25 37 14 10 30 9 48 47 38 3 28 23 21 20 34 18 54 11 8 29 51 65 27 22 49 44 33 57 61 64 59 2 56 35 36 13 6 24 31 53 62 42 45 40 19 32 4 55 17 50 7 26 46 63 12 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 17 0.28 54 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00003AE400000001 > <PUBCHEM_MMFF94_ENERGY> -2.0178 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 14123256 10 18410855455833194503 14251764 46 18410573985151451139 14251920 1 18410855455833207499 15510794 2 18411423903403485103 21362267 2 18114451370782875692 232437 2 18413388735019024894 23521765 1 18341894090834051079 23581129 1 18409448089539575815 33684 2 18410855460128161794 67123 10 18410855464423129095 8209 1 18410292510570346889 > <PUBCHEM_SHAPE_MULTIPOLES> 364.56 43.27 0.79 0.61 0.08 0 0 0.18 -0.42 0.05 0 0.05 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 649.518 > <PUBCHEM_SHAPE_VOLUME> 236.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005767 (n-heptadecanol )
