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Showing structure for #
37786 -OEChem-10191916353D 33 38 0 1 0 0 0 0 0999 V2000 1.7695 3.2656 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9619 2.3277 -0.6099 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0577 2.0402 0.6407 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1532 1.3790 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 0.6921 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 0.0108 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 -0.3269 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 -0.9893 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 1.7489 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -1.6676 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 0.3693 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -0.5939 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 0.7862 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -2.3301 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -2.6615 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -1.9666 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -0.9539 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -1.5073 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 1.1953 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 -1.0849 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.2667 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 2.1895 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 2.0279 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 2.7997 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7017 1.1378 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -3.1588 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -3.7120 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7266 -2.9969 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 -1.2066 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -2.5784 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1012 2.2512 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -1.8168 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9056 0.5994 0.1434 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 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37786 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.3 11 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.08 20 -0.15 21 -0.15 22 0.1 23 0.1 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.08 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.03 5 -0.03 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 6 12 13 18 19 20 21 rings 6 4 6 8 9 12 13 rings 6 5 7 10 11 16 17 rings 6 6 7 8 10 14 15 rings 7 1 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0000939A00000001 > <PUBCHEM_MMFF94_ENERGY> 115.8077 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.547 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122907521258892030 10616163 171 18194686097109409271 10967382 1 18410855425984870182 1100329 8 18338795740382440634 11471102 20 18411133628143682399 11680986 33 18263369263975364387 12011746 2 18410014321111911606 12035758 1 18411409636080550640 12236239 1 17775565347598829599 12403259 226 18408317774596529941 12553582 1 18337664196598186767 13140716 1 18049716610099909970 138480 1 18410856555614308840 13862211 1 18410005507712822094 14178342 30 18268422430633637256 14223421 5 18335983168268968763 14790565 3 18337400456069702700 14866123 147 17189824450162239682 15042514 8 17905321832643819042 15196674 1 18410573972266562242 15230672 131 13002294606782033099 15442244 35 18411983524978239481 15536298 74 18343020012310714761 1601671 61 18411421674478306650 16945 1 18339073921208581174 17357779 13 18188192235470024549 17492 89 18339079427410344007 17804303 29 18409733949820463533 1813 80 17385444314789474436 19591789 44 18338797801993311286 200 152 18131344207580836503 20028762 73 18201995581776466199 20645477 70 18262793081728733933 20905425 154 17979072687330921262 21197605 99 18050577536685712227 21267235 1 18410865329968743990 21421861 104 17608650513793204370 221490 88 18335990864729232443 22182313 1 18264468655623929796 23184049 59 18413107272837467390 2334 1 17545881989492905686 23366157 5 18040997409745619052 23402539 116 18341603794374803542 23558518 356 17829322837038488522 23559900 14 18411694391964232737 2748010 2 18339069377170072884 335352 9 18338517426680728861 34934 24 18264764359922049047 350125 39 18410296934355474493 5104073 3 18411418388780989811 5939293 188 18411978066238193600 6443956 14 18410577253722251548 7364860 26 18412545448170836784 9709674 26 18336549421100116355 9981440 41 17546157962379614792 > <PUBCHEM_SHAPE_MULTIPOLES> 426.3 7.94 3.02 0.66 4.47 0.65 0 -1.35 -0.56 -1.48 0.11 -0.05 0.07 0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1000.655 > <PUBCHEM_SHAPE_VOLUME> 216.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa9391f6c>
