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Showing structure for CHEM017519: Ensulizole
33919 -OEChem-10131907343D 29 31 0 0 0 0 0 0 0999 V2000 -4.5748 0.5379 0.1661 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9897 0.9570 -1.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 -0.5623 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5045 1.7500 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 0.7983 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -1.3674 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 0.2466 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -1.1058 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -0.2049 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 0.7974 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 -0.0820 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 -1.9749 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 0.0395 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -1.4438 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 -0.9605 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 1.2756 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -0.7243 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 1.5117 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 0.5118 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 1.7738 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 1.8590 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -3.0342 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 -2.1213 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -1.9301 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 2.0718 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 -1.5025 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 2.4731 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8161 0.6954 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 0.2178 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 2 29 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33919 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 1.49 10 -0.15 11 -0.01 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.27 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 4 -0.65 5 0.03 6 -0.57 7 -0.15 8 0.23 9 0.13 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 5 6 9 cation 4 1 2 3 4 anion 5 5 6 7 8 9 rings 6 13 15 16 17 18 19 rings 6 7 8 10 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000847F00000001 > <PUBCHEM_MMFF94_ENERGY> 34.881 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.833 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18335136518208141493 10354089 29 18113902676056789480 11089746 13 17917703617767557992 11401426 45 18272929431653137358 117890 112 18273495663272861304 12107183 9 17760364392679858280 12236239 1 18260829306468972474 12390115 104 17845390859754580897 12403814 3 18113334211054247437 12916748 109 18271815609220665929 13533116 47 17060341769773584974 13583140 156 17749396987483814017 13675066 3 17530686502215053062 13760787 19 18410011074443890998 13785724 45 17689996735372682226 14251764 18 18334009515291230314 15196674 1 18410574028481120638 15375358 24 17989492917650877174 15788980 27 17675924300273862860 18186145 218 17458616852815958842 19489759 90 16845574201398811761 19784866 9 18410011014082221138 200 152 16486973998748343583 20281389 69 18259982686568296900 20645477 56 18410011043845986879 20645477 70 18271248227346805302 21033648 29 17676752241157034181 21236236 1 18341048622976582727 21267235 1 18408610241038083714 212847 35 18342457045710401792 22079108 93 17168146775208796296 23402539 116 18060132137478389661 23402655 69 18273213097089432502 23559900 14 18202001066918246080 29717793 49 17917999365379438460 300161 21 18411130364411558048 3004659 81 18410577267524745798 335352 9 18410855448108631494 34797466 226 16702026430306550624 3545911 37 18411139147677661710 4073 2 17895761820006823194 4214541 1 18410292531654851712 42788 4 18335421270334569664 4340502 62 17240771661813249067 474 4 17822578312712829092 5104073 3 18335418015118631762 542803 24 18131633382932807352 59755656 215 18272378521284591406 633830 44 17676483990864201122 77779 3 18409167753357075986 8272917 22 18409168780028794278 > <PUBCHEM_SHAPE_MULTIPOLES> 367.29 13.15 1.65 0.78 1.96 0.17 0.05 -3.77 -0.61 -0.36 0.07 -0.44 -0.12 -0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 804.565 > <PUBCHEM_SHAPE_VOLUME> 199.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017519: Ensulizole
