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Showing structure for CHEM045485: N-[3-(trimethoxysilyl)propyl]butylamine
160192 -OEChem-10101916263D 40 39 0 0 0 0 0 0 0999 V2000 2.9039 -0.0050 0.0746 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 1.3560 1.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 -1.3738 1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.0060 -1.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 0.0067 0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 0.0324 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 0.0284 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 0.0114 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 -0.0028 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 0.0014 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 0.0132 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3960 -0.0183 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 2.6455 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -2.6597 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4878 -0.0295 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 0.9218 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -0.8409 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 0.9125 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -0.8427 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -0.8785 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 0.8949 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 0.8819 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 -0.8910 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 -0.8087 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 0.8809 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8477 -0.8845 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 -0.8536 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2456 0.9109 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3914 -0.9224 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3240 -0.0080 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4010 0.8516 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 3.3865 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 2.8451 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 2.7659 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -3.4081 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -2.7997 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -2.8285 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -0.0252 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -0.9390 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 0.8575 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160192 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 10 31 19 16 4 15 33 12 34 32 28 20 22 26 6 5 7 9 29 13 14 3 11 23 25 30 18 24 2 8 27 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.97 13 0.28 14 0.28 15 0.28 2 -0.58 24 0.36 3 -0.58 4 -0.58 5 -0.9 7 -0.08 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 12 hydrophobe 1 5 cation 1 5 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 000271C000000001 > <PUBCHEM_MMFF94_ENERGY> 5.7387 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18343581845725658936 10366900 7 18260836990017999568 10912923 1 17989484139528878135 12730499 353 18260833713031747218 13533116 47 18336263449340145755 13955234 65 18409158909776944426 14123238 8 16732701658075567717 14251718 22 16081091485005248759 17834072 33 18412821396210374767 17834076 25 18040155119376926725 17844677 252 18411421696475863289 18186145 218 18271232898233466212 20645477 70 18343584023168758582 220451 1 18410295813880615895 23557571 272 17167858634727731157 23559900 14 18187086204018595401 3545911 37 18187085065952358895 42788 4 17703792527135727717 522135 26 18410009923065348202 5374978 207 18413102858006726161 9999458 23 18409730703421261116 > <PUBCHEM_SHAPE_MULTIPOLES> 304.32 16.02 1.77 0.99 31.86 0.03 -0.01 0.03 0.36 -3.44 0.63 -0.52 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 541.067 > <PUBCHEM_SHAPE_VOLUME> 198.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045485: N-[3-(trimethoxysilyl)propyl]butylamine
