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Showing structure for CHEM012177: 1-Propanamine, 3-[(2,2-dimethyl-1-aza-2-silacyclopent-1-yl)dimethylsilyl]-
11817097 -OEChem-10101916083D 40 40 0 1 0 0 0 0 0999 V2000 2.0694 -0.2149 0.7056 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 1.2883 -0.3635 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -0.1416 -0.4081 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.6586 -1.3677 0.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 -1.7215 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -1.0521 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -2.2519 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 0.8933 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.2249 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 -0.7004 2.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 2.0812 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 2.4788 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -0.1150 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -0.4014 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -2.4776 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -1.3576 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -0.5473 -2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.4029 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -2.9318 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 -2.8230 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 1.8303 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 0.5138 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 2.0333 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.8984 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 1.6398 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -1.3124 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -1.2896 2.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 0.1671 3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 2.5308 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 2.9094 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 1.4014 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 3.3901 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 2.7669 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 2.0291 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 -1.0532 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.2728 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 0.5207 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -0.8007 -1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 -1.0099 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 -2.2264 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 4 14 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 13 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 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11817097 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 7 5 19 17 14 3 12 6 11 21 8 1 16 13 2 15 9 18 10 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 0.59 10 -0.08 11 -0.08 12 -0.08 14 0.27 2 0.59 3 -0.96 39 0.36 4 -0.99 40 0.36 5 -0.08 6 0.27 8 -0.08 9 -0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 cation 1 4 donor 5 1 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 00B4508900000004 > <PUBCHEM_MMFF94_ENERGY> 15.7274 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 17560798896000969503 10610426 29 15648151054674629688 11067466 332 18341902934177235325 11471102 22 17703214114450883598 12423570 1 14032211653232096516 12491281 212 13900473044547774472 13296908 3 18261669277460015685 13464513 79 18189055450776509403 14115302 16 15719392858545386787 14252887 29 18408609175400677027 14817 1 14352858483623058921 15501101 241 18130503063325210757 16945 1 18058146445264377540 17834072 14 18335689525855721677 19010151 120 17967812730479623600 20082192 1 17834103153071928744 20645477 70 18115589400177533663 20671657 53 17894351068693178437 20711985 344 17827640249171840405 20871998 22 18335141977449321277 21061003 4 16986300565968496598 23526113 38 18124007093268950325 23557571 272 18114731629929691845 251288 83 18334852844160851955 2748010 2 17126190271050942678 276578 36 17346589816100367362 4175511 376 17679327370477231764 81228 2 17975972068830577853 81539 233 17606689281454996165 9999458 23 17845649399210291680 > <PUBCHEM_SHAPE_MULTIPOLES> 314.58 5.72 2.45 1.78 7.35 0.53 -0.38 -3.25 -1.49 -0.57 0.67 -0.78 0 0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 572.489 > <PUBCHEM_SHAPE_VOLUME> 201.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012177: 1-Propanamine, 3-[(2,2-dimethyl-1-aza-2-silacyclopent-1-yl)dimethylsilyl]-
