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Showing structure for CHEM045492: butan-2-one O,O',O'',O'''-silanetetrayltetraoxime
9604901 -OEChem-10101916273D 57 56 0 0 0 0 0 0 0999 V2000 -0.0782 0.0877 0.0117 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 1.0622 0.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 1.0456 -0.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -0.8859 -0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.8601 1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8695 1.8732 0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 1.8852 -0.1947 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 -1.7016 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -1.6898 0.2447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 3.6027 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4779 3.6241 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -3.4926 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -3.4149 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 2.6359 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 2.6345 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -2.4620 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -2.4280 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 2.9214 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.9397 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -4.8452 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -2.7991 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 2.5275 2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 2.4841 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 -2.3465 -2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -2.3981 2.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 3.9451 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7313 4.4781 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 4.4571 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 4.0306 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 -3.1526 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -3.5579 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -3.7011 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -4.3206 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 2.5775 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 2.0479 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7534 3.6130 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 3.6498 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 2.5291 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 2.1118 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5554 -5.2095 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -5.5806 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -4.7847 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -2.5166 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -3.5091 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -1.8960 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 1.5178 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 2.7750 2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 3.2276 2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 1.4670 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 2.7168 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 3.1734 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 -2.6127 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -1.3304 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 -3.0313 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -2.9935 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -2.8122 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 -1.3705 2.8776 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 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9604901 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 3 7 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.19 10 0.06 11 0.06 12 0.06 13 0.06 14 0.33 15 0.33 16 0.33 17 0.33 2 -0.23 22 0.06 23 0.06 24 0.06 25 0.06 3 -0.23 4 -0.23 5 -0.23 6 -0.51 7 -0.51 8 -0.51 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 18 hydrophobe 1 19 hydrophobe 1 20 hydrophobe 1 21 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00928F2500000001 > <PUBCHEM_MMFF94_ENERGY> 39.0253 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.6 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 70 18264493879702861973 11421498 54 18122062276079060499 12788726 201 17834690665737912540 133893 2 17676763249690417536 13757389 114 17983021042260361830 14943834 7 18410573993762517217 14955137 171 17976552606342117032 15849732 13 18050286968492089141 18681886 176 18122900937252947169 20600515 1 18055632807449477054 21033648 29 17624390014313489832 23558518 356 18263657310515834028 23598288 3 18273209833083190343 266924 1 18339355361498661869 266924 87 18193840564082664884 283562 15 18051136087800928656 81228 2 17979320141555643187 > <PUBCHEM_SHAPE_MULTIPOLES> 489.3 8.67 7.37 1.92 1.66 2.34 -0.05 -2.1 -0.14 -1.86 0.19 0.01 -0.02 -4.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 919.637 > <PUBCHEM_SHAPE_VOLUME> 306.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045492: butan-2-one O,O',O'',O'''-silanetetrayltetraoxime
