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Showing structure for CHEM056795: 1-Hexadecylpyridinium
2683 -OEChem-11122201583D 60 60 0 0 0 0 0 0 0999 V2000 -7.4837 0.2091 0.2348 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5902 -0.0639 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 0.6995 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 0.6011 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.0536 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.1998 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 0.8487 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4478 0.4068 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 0.1410 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6610 -0.4337 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 0.9167 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 0.1802 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 0.1930 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2069 -0.6363 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 0.9491 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5085 -0.0117 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7143 -0.8530 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9420 -0.7111 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1042 0.4831 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0985 -1.4202 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2645 -0.1956 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7635 -1.1565 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -0.1609 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -1.0813 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 1.7075 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.8306 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 1.6192 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 0.6845 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 -0.0630 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -0.9560 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0402 -1.2230 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 -0.2764 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.9764 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 1.8507 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 0.5225 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5429 1.4140 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 0.0292 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -0.8682 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7039 -0.5122 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 -1.4510 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 1.0439 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 1.9199 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9003 0.2784 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0697 1.1945 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -0.8206 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 0.0806 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1041 -1.6458 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2594 -0.7489 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 1.0560 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3245 1.9555 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4737 0.0883 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6217 0.9962 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6450 -1.8590 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7937 -0.9448 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6345 -0.3901 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3767 -0.8733 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6638 1.2387 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4764 -2.1677 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7730 0.0183 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6700 -1.7002 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 20 1 0 0 0 0 18 56 1 0 0 0 0 19 21 2 0 0 0 0 19 57 1 0 0 0 0 20 22 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 2683 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 47 50 35 43 9 23 5 13 49 34 45 17 41 46 40 11 15 30 4 37 18 7 25 44 2 22 6 42 26 52 8 29 12 28 24 20 51 39 21 38 32 31 19 16 10 36 33 3 14 27 48 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.21 15 0.49 18 0.21 19 0.21 20 -0.15 21 -0.15 22 -0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 17 hydrophobe 6 1 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 00000A7B00000001 > <PUBCHEM_MMFF94_ENERGY> 15.1853 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11211813 89 11602540922896109015 12498461 61 17989202681495310079 12522641 33 14273452574757770656 12559415 86 10015598224406303202 14202775 3 18411987944906613454 14251764 46 18060419115041227916 14251920 1 18343864412336121749 14251920 17 18334859455629939564 14344974 52 18260830436652201696 14428016 248 12967129436398548026 15061470 23 12103847847902063114 15247644 1 18408324384952872282 15510794 2 18335424556581020394 155225 1 9655576310360910450 1754911 235 14490192725865715729 21102433 48 18040429985201615370 21362267 20 17418369216491330967 232437 2 18410856563940038122 23528940 14 15841260555154065919 23581129 1 18409448085244621516 33684 2 18261111868631597536 4017518 198 17385725807642893979 5381727 24 18131069325510923974 59521270 166 15864064365583359223 67123 10 18410012139495358728 8209 1 13695587754151914972 > <PUBCHEM_SHAPE_MULTIPOLES> 447.77 53.46 1.03 0.87 79.71 0.13 0.04 17.69 0.78 -1.35 -0.11 -1.72 0.06 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 849.315 > <PUBCHEM_SHAPE_VOLUME> 275.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM056795: 1-Hexadecylpyridinium
Structure
