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Showing structure for CHEM004425: Hexamethylenediamine, N,N'-dibutyl-
20972 -OEChem-10091907403D 48 47 0 0 0 0 0 0 0999 V2000 4.3678 0.3235 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 -0.3315 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -0.4220 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 0.4596 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 0.3768 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9142 -0.3878 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1662 -0.5041 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 0.4925 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 -0.5011 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 0.4958 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 0.3769 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8133 -0.3800 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0882 -0.4712 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0839 0.4707 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3367 0.3965 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3341 -0.3946 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 -1.0851 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -1.0672 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 1.1191 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 1.1013 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 1.0761 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 0.9857 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -1.0122 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -1.0664 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -1.1084 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 -1.1885 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 1.1715 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 1.1038 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 0.9675 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3611 -0.9714 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 -1.1838 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 -1.1090 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 1.1741 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5735 1.1083 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8115 1.0593 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 0.9981 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8168 -1.0580 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8048 -1.0056 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 -1.1076 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1145 -1.1349 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0921 1.1116 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1019 1.1301 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3817 1.0249 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2338 -0.2302 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3576 1.0484 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3732 -1.0273 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2301 0.2340 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3631 -1.0420 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 1 29 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 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 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20972 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 26 42 28 61 84 25 41 16 13 60 78 21 38 56 76 52 54 70 37 34 47 87 74 31 85 43 46 17 88 23 81 68 51 64 80 3 83 65 75 19 14 22 5 67 73 29 66 7 86 53 11 45 48 35 33 77 69 55 50 6 32 62 72 4 89 82 36 71 59 57 18 15 79 24 58 30 20 63 12 8 40 44 27 49 39 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.9 10 0.27 2 -0.9 29 0.36 30 0.36 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 15 hydrophobe 1 16 hydrophobe 1 2 cation 1 2 donor 4 3 4 5 6 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> 000051EC00000001 > <PUBCHEM_MMFF94_ENERGY> -12.9225 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18273218604055105761 12091667 2 18407760335945680513 14123256 10 18410293605396688750 14251764 18 18411136917935559523 14251764 46 18410856563940051110 17834076 25 18410575084663078918 22224240 67 16153427259358062842 232437 2 18343864420298633759 23521765 1 18341894090834051077 23581129 1 18409448089539575815 246663 6 18410857659151417347 33684 2 18410573980856490346 4325135 7 18409730659738221974 67123 10 18410573998036353031 8209 1 18410293609987042124 > <PUBCHEM_SHAPE_MULTIPOLES> 319.31 33.92 0.79 0.61 0.18 0 0 -0.03 -0.54 0 0 0 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 567.277 > <PUBCHEM_SHAPE_VOLUME> 206.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004425: Hexamethylenediamine, N,N'-dibutyl-
