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Showing structure for CHEM009164: 1-Hexanamine, 2-ethyl-N-(2-ethylhexyl)-
7791 -OEChem-10091912083D 52 51 0 1 0 0 0 0 0999 V2000 0.0007 0.0008 0.2654 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -1.8775 0.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6645 1.8773 0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7762 -0.9159 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.9151 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -1.1554 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 1.1556 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 -2.8042 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 2.8044 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -0.2405 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 0.2403 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 0.3695 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 -0.3692 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -3.5780 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 3.5778 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 1.3441 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 -1.3443 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 -2.5188 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 2.5183 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -1.5007 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -0.3455 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 1.5021 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.3484 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 -0.5666 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -1.9168 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 0.5741 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 1.9205 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -0.5311 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 -2.2305 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 -3.5285 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 2.2256 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 3.5270 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -0.8086 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 0.5756 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 0.8079 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 -0.5760 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -0.4256 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 0.8968 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 0.4262 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -0.8961 -1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -4.1131 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -4.3159 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -2.9208 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 4.1127 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 4.3155 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 2.9196 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 2.1710 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4435 1.7657 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1462 0.8431 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 -2.1714 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4436 -1.7656 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 -0.8438 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 28 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 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 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7791 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 27 7 18 40 51 41 10 35 20 54 36 23 28 5 4 31 26 21 22 32 6 52 56 15 9 45 57 19 42 37 25 14 29 48 3 49 59 38 16 24 17 12 44 33 2 55 34 53 58 46 11 47 30 8 13 39 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 28 0.36 4 0.27 5 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 cation 1 1 donor 1 14 hydrophobe 1 15 hydrophobe 1 16 hydrophobe 1 17 hydrophobe 5 2 6 8 10 12 hydrophobe 5 3 7 9 11 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00001E6F00000001 > <PUBCHEM_MMFF94_ENERGY> 4.4546 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.601 > <PUBCHEM_SHAPE_FINGERPRINT> 11458722 120 18408886222002400201 116883 192 18411987944758472300 12553582 1 18267607834847104166 12788726 201 18337959991702906592 13004483 165 18335129879032779056 13177829 73 18201724994741693505 15099037 51 18410012147615872998 17834072 8 18410575084663078983 21285901 2 18270971128688113836 21524375 3 18188762976942480427 22079108 93 8358250424334003716 23402539 116 18272365369472063125 23566358 2 18051692148652583703 3084891 72 18412265029840321139 3084891 8 18266458698301916535 3797600 57 10881667040524833788 59755656 215 18265613187177822501 6138700 20 18339362963860236286 7164475 11 17692522725771274319 74978 22 18050567640262377584 7832392 63 18192144017509436569 > <PUBCHEM_SHAPE_MULTIPOLES> 344.87 10.23 4 0.92 0 0 0.07 0 -1.33 0 -0.39 0 0 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 620.18 > <PUBCHEM_SHAPE_VOLUME> 221.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009164: 1-Hexanamine, 2-ethyl-N-(2-ethylhexyl)-
