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Showing structure for CHEM024351: Perlolyrine
160179 -OEChem-09042102483D 32 35 0 0 0 0 0 0 0999 V2000 -2.1305 -0.5455 -0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -2.8569 0.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -0.7421 -0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 2.7338 0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 0.6190 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.1885 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 0.1182 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -1.0731 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 1.3878 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 2.5854 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 0.8119 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.0537 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -2.3277 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 3.2901 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -1.1935 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -2.3654 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 1.3282 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -0.8968 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 0.2197 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 -2.3352 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -1.4131 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 3.0942 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 0.9588 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -3.2408 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 4.3737 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -1.2467 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 2.3725 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -3.3243 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 0.2355 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -2.5155 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -2.8676 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0459 -3.8068 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160179 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 3 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.28 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 -0.15 18 -0.04 19 -0.15 2 -0.68 20 0.46 21 0.27 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 32 0.4 4 -0.62 5 -0.15 8 -0.15 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 5 1 11 17 18 19 rings 5 3 5 6 7 8 rings 6 4 5 6 9 10 14 rings 6 7 8 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000271B300000001 > <PUBCHEM_MMFF94_ENERGY> 35.7769 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.933 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18341051800608719150 10906281 52 18057334885677455717 10967382 1 18339640174028919252 11578080 2 17415811705110474369 11806522 49 18409165506925500540 12506688 2 18342457032308522112 12553582 1 18265605503291503603 12839892 36 17764287832114280344 12969540 37 18263358260395830534 13140716 1 18413674612590460753 13533116 47 18198903802940159595 14787075 74 18260831527367926026 14790565 3 17188137791131805908 14863182 85 17396990531627710095 14866123 147 17621039763907700361 15196674 1 18411417323544573542 15352361 1 18411416202600580159 15442244 35 18413390917216027545 15475509 84 18058471897070882401 15927050 60 17621881316016803924 17492 89 18267019642965280495 1813 80 17676775283651023092 19141452 34 18341614746630916505 19591789 44 16968866043714745980 20261772 1 17917987299988635782 20281475 54 18410578378956067357 20291156 8 18411980243359344759 20645477 70 18120359115751711095 21267235 1 18339931419655379687 221490 88 18336550537432605307 23366157 5 18114741658841903484 23379529 103 18128546976859613806 23402539 116 18337383843130270806 23557571 272 17986114003003061788 23559900 14 18411409635474395281 238078 22 18338807714782598638 2871803 45 18264203617476251446 3091708 16 8995900162543910536 314173 41 18410862040034020102 335352 9 18339641140681657741 3421961 26 18340205309893860577 34934 24 18339070484854988189 46194498 28 17676480709477526397 4921388 177 16515697658109172915 5104073 3 18341610408518522754 5486654 36 18335996315332829827 5902787 121 18408598149892599930 7364860 26 18269270325717963360 8809292 202 18335141968664272747 8863177 126 17969801841952067947 9709674 26 18263923413994691139 > <PUBCHEM_SHAPE_MULTIPOLES> 389.89 8.5 3.53 0.65 1.13 0.67 -0.03 -6.36 0.01 0.36 -0.33 0.16 -0.13 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 888.597 > <PUBCHEM_SHAPE_VOLUME> 204.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024351: Perlolyrine
