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Showing structure for CHEM045701: decarbamoylgonyautoxin-2
164687 -OEChem-10101916373D 28 30 0 1 0 0 0 0 0999 V2000 -2.4275 -1.5908 -1.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -0.2568 1.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -1.1509 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8322 -0.4870 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 -0.2196 0.2724 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7174 0.9051 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -1.2645 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -0.6734 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 1.2149 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 0.7278 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 1.5014 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 1.7306 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -1.4454 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 1.3169 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 -0.8437 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 0.5354 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -2.0375 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 -0.5608 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2302 -2.3447 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 1.8581 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 2.5816 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8074 2.7763 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -2.5255 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 2.3934 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2517 -2.1067 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 -1.1724 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 -1.4524 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 1.0042 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164687 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.68 11 -0.15 12 -0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 28 0.15 3 0.42 4 -0.14 5 0.42 6 0.03 7 -0.15 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 6 3 4 5 6 9 12 rings 6 4 6 7 8 10 11 rings 6 8 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0002834F00000001 > <PUBCHEM_MMFF94_ENERGY> 42.1094 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.57 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18336533937563484298 10608611 8 18408599236751843548 10922523 26 18336828593694404844 10967382 1 18409727322838796086 11132069 177 18341885290783697752 11471102 20 18408880729024026252 12032990 46 18334300838068774920 12251169 10 18413673508509331497 12932764 1 18272931652256763384 13140716 1 18263639559389658496 13214271 11 18187366519438304821 13221675 6 18408323272085889082 13296908 3 18260830375678393800 13581323 91 18408325479730786188 13675066 3 18335140890564100016 14144814 61 18409165506682855474 14325111 11 18408884023221978036 15196674 1 18408884018700059948 15219456 202 18336829701674602164 15309172 13 18343588429831577731 15375462 189 18412265055604804960 15442244 35 18193834847686941802 15536298 74 18413669106742801004 15653759 3 17894355466502273849 15775835 57 18343305885249546960 16945 1 18263360467961456828 17804303 29 18410859819862988636 17844478 74 18040721359159427477 18186145 218 17918276471883908856 200 152 18272921739957450301 20261772 1 18341620338461980235 20510252 161 18343021047356038185 20645477 70 18339071588667170183 21267235 1 18409455773500137262 21501502 16 18411412930014595388 2334 1 18408600370654487932 23402539 116 18410001144479236478 23402655 69 18410852136198281188 23463225 33 18335420149585586228 23559900 14 18270392773320192138 2748010 2 18336260137603570004 296302 2 15626500597176834672 335352 9 18049156662207283380 34934 24 18335692798008923085 5104073 3 18335138657329033808 57096353 35 18337106890648452940 69090 78 18342450414016931765 7364860 26 18268990878408921590 8809292 202 18113905978243348099 90525 40 18131346423135492087 9709674 26 18410014342761204382 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 7.05 1.8 0.87 2.19 0.15 0.07 -0.29 0.98 -0.11 -0.24 -0.74 -0.21 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 707.373 > <PUBCHEM_SHAPE_VOLUME> 168.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045701: decarbamoylgonyautoxin-2
