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Showing structure for CHEM018804: Tioxidazole
72157 -OEChem-10091913413D 32 33 0 0 0 0 0 0 0999 V2000 -0.7508 -1.5837 0.4790 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 0.6119 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 -0.9948 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 1.0321 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 0.8015 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -0.8920 0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.3580 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 0.8561 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 0.6875 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.6293 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -0.4634 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 -0.3598 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6357 2.0040 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 1.9062 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -0.4257 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 -1.6400 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 -0.1619 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7725 -0.3906 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 -1.1423 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 -1.2698 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -1.4223 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 0.3266 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 0.1585 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 2.9610 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 2.7947 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1897 -2.1518 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 -1.4172 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7898 -2.3260 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -1.8827 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9676 0.3889 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5379 -1.1655 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8121 0.0199 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 5 8 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72157 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 18 13 11 16 9 7 6 14 12 17 3 4 5 8 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.08 10 0.28 11 -0.15 13 -0.15 14 -0.15 15 0.44 17 0.78 18 0.28 2 -0.36 21 0.15 24 0.15 25 0.15 29 0.37 3 -0.43 4 -0.57 5 -0.57 6 -0.49 7 0.04 8 0.23 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 donor 5 1 5 7 8 15 rings 6 7 8 9 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000119DD00000001 > <PUBCHEM_MMFF94_ENERGY> 37.497 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.517 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 12247668379778147374 12011746 2 18260547818301586626 12166972 35 18202565111524287241 12236239 1 17989487454963977961 12403259 415 18041265643633672477 12670543 26 18261110738564595022 13288520 33 18412546496158505917 13533116 47 17917428757219863952 13685833 64 18342460343902374010 13862211 1 18408882911025895658 14115302 16 17822299023874277286 14251752 14 17822285739450656164 14350574 20 18335138700019944292 14911166 2 18260267460369599490 15048467 5 12107786310957389639 15099037 51 18408323297913851506 15196674 1 18264207083319563611 15531645 54 18410856563950594139 17834072 8 18334012800107859335 18006028 8 18202283598277628384 19141452 34 18060134379667823566 19784866 240 18342464737648545680 200 152 17988923374875040649 20374829 77 18410573977210544906 20612939 158 18041003980977159852 20645477 70 18411136956927894622 20735858 18 10735877266153894350 21150785 3 12973888147971460939 21267235 1 18408609175706599451 21279426 13 18192427480929106230 21285901 2 18338240358456632150 21709351 56 18334848438289349661 2215653 11 18411418414819954534 23402539 116 18272928319209128597 23559900 14 18340764953091865688 26918003 58 13183020748342037623 28498 318 18343019965461733119 2871803 45 18334296440687194474 3004659 81 18186803578565350614 335352 9 18409448106851580479 3545911 37 18260263067135117771 4340502 62 14476963389312939868 4463277 17 18408323289635205240 465052 167 18202005439021029798 5104073 3 18263923413920631105 59755656 215 18335985281372409566 6138700 20 18410013195962790286 9971528 1 18340762741078433840 9999458 23 17676483998963401860 > <PUBCHEM_SHAPE_MULTIPOLES> 346.71 15.06 1.7 0.71 2.2 0.44 0.01 -6.59 3.78 -0.96 0.07 -0.3 -0.09 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 713.717 > <PUBCHEM_SHAPE_VOLUME> 201.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018804: Tioxidazole
