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Showing structure for CHEM044656: 3-(triethoxysilyl)propyl prop-2-enoate
11119352 -OEChem-10101915543D 42 41 0 0 0 0 0 0 0999 V2000 1.9665 0.0041 -0.0467 Si 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 0.0142 1.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 1.3700 -1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 -1.3595 -1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 -0.0241 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 0.0043 1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -0.0330 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -0.0453 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -0.0267 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 0.0417 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 2.6576 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -2.6472 -0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 0.0456 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 3.7086 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -3.6968 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5521 -0.0079 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5587 -0.0096 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8611 0.0040 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -0.9142 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 0.8400 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 0.8180 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -0.9299 -0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -0.9138 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 0.8724 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -0.8406 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 0.9430 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 2.7850 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 2.7938 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 -2.8081 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -2.7525 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -0.8434 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 0.9157 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 0.0666 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 3.5922 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 3.6038 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 4.7153 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 -3.5597 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -3.6114 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2409 -4.7034 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -0.0218 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5997 0.0028 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2254 0.0165 0.6449 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 16 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11119352 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 5 11 8 2 3 17 16 19 18 10 24 27 23 12 6 25 7 28 26 13 29 4 20 9 21 14 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 0.97 10 0.28 11 0.28 12 0.28 16 0.71 17 -0.14 18 -0.3 2 -0.58 3 -0.58 4 -0.58 40 0.15 41 0.15 42 0.15 5 -0.43 6 -0.57 7 -0.08 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 18 hydrophobe 1 6 acceptor > <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> 00A9AAF800000001 > <PUBCHEM_MMFF94_ENERGY> 14.4745 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 70 18191579955897691332 11089746 13 17749379378687469089 11135609 149 18049983520848483679 13073987 5 17775006744236773227 13533116 47 17703504394823129787 13836976 161 18341612645959255886 14863182 85 18131358501100310966 17844677 252 18040721377252082081 20645477 70 18408325480205721831 21054139 6 17845356903584915671 21315763 129 18114175342198384317 22224240 67 18059842996517877346 23559900 14 18411427210739000779 300161 21 17560797711238296579 3060560 45 18339376252747026380 42630746 31 18060416889858395598 4340502 62 18060415832869140487 5104073 3 17895485838103445281 5281201 14 18335705988555038061 7164475 11 18270127799070230473 7495541 125 17603305985460419040 9971528 1 18340210682744856502 9999458 23 16226043427331553768 > <PUBCHEM_SHAPE_MULTIPOLES> 359.3 13.13 3.16 1.48 24.37 0.04 -0.14 -0.08 -3.3 -5.19 2.87 -1.23 0.02 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 660.857 > <PUBCHEM_SHAPE_VOLUME> 227.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044656: 3-(triethoxysilyl)propyl prop-2-enoate
