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Showing structure for CHEM044218: quadrosilan
20774 -OEChem-10101915363D 54 56 0 0 0 0 0 0 0999 V2000 -2.0483 -1.1026 0.8557 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -1.1525 -0.7712 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -1.6132 -2.0142 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -1.4541 2.1292 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -1.8400 -0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -0.7830 1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -0.9051 -1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -1.7810 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 0.5686 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 0.5502 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 -2.1200 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -2.2360 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -0.5026 -3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -3.2652 -2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -0.2538 3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -3.0391 3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 0.6628 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 0.7239 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 1.7836 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.7104 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 1.8980 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 1.9823 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 3.0189 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 2.9689 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 3.0760 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 3.1047 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -2.3033 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -3.0897 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 -1.6083 2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -3.2057 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.7719 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -2.4200 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 0.4990 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -0.4100 -4.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -0.9151 -3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 -3.7169 -3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -3.1349 -3.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -3.9585 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.0747 4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -0.6569 3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 0.7063 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -2.8438 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -3.7816 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -3.4653 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -0.2391 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -0.1303 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 1.7796 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 1.6394 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 1.9428 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 2.0883 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 3.9363 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 3.8428 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 4.0377 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 4.0845 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 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 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20774 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 10 9 5 13 8 4 7 3 2 1 6 12 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 0.9 10 -0.22 11 -0.08 12 -0.08 13 -0.08 14 -0.08 15 -0.08 16 -0.08 17 -0.15 18 -0.15 19 -0.15 2 0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.76 4 0.76 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.59 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.59 7 -0.59 8 -0.59 9 -0.22 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 10 18 20 22 24 26 rings 6 9 17 19 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 000051260000000A > <PUBCHEM_MMFF94_ENERGY> 28.2517 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17345213266134047467 10382601 240 15503520139737153002 10871710 139 17767407155281977213 11370993 70 18202003209263311004 11552529 35 17100877722499385514 11582403 64 18409162203636818031 12107698 1 18409738373499842635 12156800 1 17414114153503549376 12166972 35 17201642138592562094 12403814 3 17914912060581373555 12633257 1 17676753298140514504 12788726 201 18196631090625203711 13383661 66 10512608476613794352 13583140 156 18267322978914065047 13994607 96 17902805389508516132 14142880 1 17459183144032403379 14178342 30 17240773916528732187 14251751 93 18341049743535532128 14468879 13 18341338863337407585 15082195 135 17769641015861714669 15219462 58 18041290898036312435 17921350 177 17686890627407457044 17974551 9 16953385573105223409 17980427 23 17905580252056347307 17980427 26 18114172004650209454 19930381 70 16037166347309566060 20600515 1 15223694189907898110 20691752 17 15140685773811421970 21033648 29 16154272672822094125 21475661 188 18333735714767443708 21860390 5 17977381633925340815 22907989 373 17846494859701762879 229495 10 17987539132728158614 23227448 37 18408608088789937521 23559900 14 17913766116367985845 238 59 17059766694636467023 35225 105 16953922452543750552 392239 28 17825121543131773571 469060 322 17408253919973955702 5081480 168 16841676394351104452 539174 4 17167854244954669225 550186 7 18046371861347332414 5895379 119 18125997174749791088 5951187 136 17833548995017198773 7288768 16 18042122227415655012 > <PUBCHEM_SHAPE_MULTIPOLES> 584.44 7.68 4.25 3.17 0.53 1.88 0.47 7.42 -0.82 -0.02 -0.19 -0.15 -3.55 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1146.877 > <PUBCHEM_SHAPE_VOLUME> 348.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044218: quadrosilan
