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Showing structure for CHEM004384: Pentadecylamine
17386 -OEChem-09292102513D 49 48 0 0 0 0 0 0 0999 V2000 9.4950 -0.3208 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 -0.3996 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.4262 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 0.4037 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -0.4275 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -0.4705 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 0.4015 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 0.3774 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -0.3981 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 -0.4629 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 0.4761 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0294 0.3769 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -0.3732 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3015 -0.4706 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2939 0.5047 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5737 0.3568 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -1.0615 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -1.0535 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 1.0677 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 1.0931 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 1.0805 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 1.0351 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 -1.0925 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -1.0705 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -1.1124 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -1.1311 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 1.0201 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 1.0973 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 1.0337 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 1.0288 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -1.1024 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -1.0005 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 -1.1251 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 -1.1094 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 1.0902 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 1.1630 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0901 1.0311 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 1.0306 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -1.0764 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0353 -0.9712 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3710 -1.1127 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2372 -1.1349 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3057 1.1029 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2979 1.1965 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5556 0.9833 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4491 -0.2974 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6910 1.0083 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3175 0.2804 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5093 -0.8619 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17386 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 4 16 33 17 8 23 2 5 19 27 15 6 24 18 3 30 20 7 37 26 29 36 32 12 11 39 34 22 13 10 31 25 9 28 38 35 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.99 15 0.27 48 0.36 49 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 1 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 000043EA00000001 > <PUBCHEM_MMFF94_ENERGY> -6.725 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12091667 2 18410573990427554911 14123256 10 18410573985151451146 14251764 18 18410854352031880715 14251764 46 18260548926756388483 22224240 67 18335137604798353298 232437 2 18259703393761877346 23521765 1 18341894095129018383 23581129 1 18409448085244608519 246663 6 15574434319297059749 33684 2 18410855460128161794 67123 10 18410575097547980805 8209 1 18410855464423129093 > <PUBCHEM_SHAPE_MULTIPOLES> 324.29 34.38 0.79 0.63 0.46 0 0 0.65 3.4 -0.04 0 -0.09 0 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 574.862 > <PUBCHEM_SHAPE_VOLUME> 210.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004384: Pentadecylamine
