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Showing structure for CHEM011245: 2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester
17318 -OEChem-10091910103D 36 35 0 0 0 0 0 0 0999 V2000 2.9114 0.0053 -0.0817 Si 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 0.0163 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 1.3691 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -1.3605 -1.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 -0.0163 -0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 0.0174 1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -0.0278 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -0.0404 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -0.0185 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 0.0411 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 2.6580 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -2.6469 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 0.0025 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 0.0012 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -0.0179 -1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 0.0175 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -0.9082 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 0.8469 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.8215 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -0.9262 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 0.8820 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -0.9044 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 0.0437 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 -0.8486 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 0.9480 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 2.8265 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 2.8045 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 3.4025 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -3.3917 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 -2.7607 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 -2.8469 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 0.8637 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 -0.9158 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -0.0164 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 0.0173 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 0.0313 1.0276 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 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 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 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 17318 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 5 9 47 39 48 50 11 12 35 40 21 14 13 19 8 20 34 3 15 6 36 24 51 32 41 26 33 4 49 17 23 29 31 16 18 7 52 43 2 25 38 45 27 44 10 22 37 28 46 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 0.97 10 0.28 11 0.28 12 0.28 13 0.71 14 -0.12 15 0.14 16 -0.3 2 -0.58 3 -0.58 35 0.15 36 0.15 4 -0.58 5 -0.43 6 -0.57 7 -0.08 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 6 acceptor > <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> 000043A600000001 > <PUBCHEM_MMFF94_ENERGY> 23.2339 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 17060339595897504579 11089746 13 17603856819590439093 11287383 113 18259987110885382051 12236239 1 17632576041680195935 13167823 11 17203607069203690143 13836976 161 18273216413215882246 13911882 115 12894793704842770500 14123238 8 14836402540704715825 14251718 22 15697995266635545179 15242439 84 17095521798916815833 17834072 33 18339643451194389743 17844677 252 17968100824359568421 18186145 218 17603876589240656169 19433438 28 16732983145979683449 20279233 1 18186806871951088347 20369508 70 17895469242085893602 20645477 56 16443059483598495153 20645477 70 18334860510667049050 21054139 6 17845922043765877678 212847 35 16153428346216831996 21521721 280 10375860914808932266 22224240 67 18201428204423015962 22485316 2 17346596357340781939 22646028 1 16845568704246984423 23402539 116 18272929410357830969 23532345 1 18411141363400783968 23557571 272 16226040068345466007 23559900 14 18408041836022347314 23596394 208 18041276552476109515 300161 21 17489863821993846459 4990 188 17894915117973708723 5281201 14 18335140847730523837 54040823 5 14548740612676526270 573450 72 16773515469669570283 58051976 378 18412829083700752658 633830 44 18335426729660002715 7164475 11 18199476475956241032 9971528 1 18341616975850513140 > <PUBCHEM_SHAPE_MULTIPOLES> 318.14 13.3 1.71 1.33 11.49 0.02 0.13 0.03 0.56 -3.22 0.62 0.98 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 589.083 > <PUBCHEM_SHAPE_VOLUME> 201.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011245: 2-Propenoic acid, 2-methyl-, 3-(trimethoxysilyl)propyl ester
