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Showing structure for CHEM011601: Silane, triethoxyoctyl-
76262 -OEChem-10131907383D 50 49 0 0 0 0 0 0 0999 V2000 2.2477 0.0017 0.0109 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 -1.3591 0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 0.0009 -1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 1.3672 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -0.0043 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -0.0098 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 0.0040 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -0.0130 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 0.0259 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -0.0117 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 -0.0065 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 -2.6496 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 -0.0008 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 2.6586 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2322 -0.0102 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 -3.6953 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -0.0012 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 3.7033 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 0.8737 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -0.8846 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -0.8923 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 0.8735 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 0.8816 -1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 -0.8677 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -0.9108 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1502 0.8536 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -0.8288 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 0.9348 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6933 0.8542 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -0.9099 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0505 -0.8848 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0504 0.8801 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -2.7908 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -2.7786 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 0.8908 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 -0.8933 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 2.7930 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 2.7942 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1503 -0.0074 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2431 0.8743 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2433 -0.9004 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -4.7040 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -3.5859 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -3.5771 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -0.0024 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 0.8789 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 -0.8805 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 4.7124 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 3.5902 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 3.5875 2.2346 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 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76262 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 15 24 30 43 6 32 5 9 37 23 4 2 31 13 38 10 22 34 7 44 17 25 19 14 11 21 39 20 29 26 41 3 36 28 18 35 40 16 8 33 12 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 0.97 12 0.28 13 0.28 14 0.28 2 -0.58 3 -0.58 4 -0.58 7 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 15 hydrophobe 3 5 6 8 hydrophobe 3 9 10 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000129E600000001 > <PUBCHEM_MMFF94_ENERGY> 1.8206 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.236 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18113341938127492766 10366900 7 18333737913716618945 12166972 35 17132119034984259665 12617007 42 17774731930691353348 12730499 353 18260832613440998115 13533116 47 18334854979540521355 13955234 65 18409437094761155683 14170010 4 17846779641761678072 18681886 176 17489868249857176388 20465049 17 18342746229847739654 20771845 140 17916856925359386382 21344244 78 18199448996559737938 21521721 280 18262248810831039924 220451 1 18410292511230165423 221357 26 18343587334588946436 23081809 10 12396294843389388599 23558518 356 17690546907939848126 23559900 14 18113903805569949837 239999 70 18202566215050975774 3004659 81 17775565338882190577 3545911 37 18186803591281583991 6025842 7 18041280980656190794 633830 44 18198613522330777398 9999458 23 18410854408293931788 > <PUBCHEM_SHAPE_MULTIPOLES> 371.04 16.77 3.08 1.36 42.5 0.03 0.02 -0.1 3.61 -5.96 -2.74 -1.84 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.276 > <PUBCHEM_SHAPE_VOLUME> 240.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011601: Silane, triethoxyoctyl-
