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Showing structure for CHEM016911: Tinidazole
5479 -OEChem-09042101203D 29 29 0 0 0 0 0 0 0999 V2000 2.7258 -0.0270 0.2587 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 1.2555 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.2540 0.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 2.6815 -0.2685 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8054 2.2192 0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -0.5096 0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 -1.5580 -0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 1.8406 0.0412 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0882 -0.2079 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -0.3160 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 0.0740 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -1.7098 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 0.4731 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 0.2349 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -0.1995 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -2.9970 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -1.1024 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 0.6570 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -1.1965 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.4926 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -0.8431 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 0.9291 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 0.2950 -1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 1.1462 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -0.6117 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 0.2189 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -3.0479 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -3.1558 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -3.8267 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 5479 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 15 14 12 6 9 3 5 13 8 4 2 11 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 1.09 10 0.26 11 0.11 12 0.01 13 -0.07 15 0.08 16 0.18 2 -0.65 26 0.15 3 -0.65 4 -0.52 5 -0.52 6 0.05 7 -0.57 8 0.96 9 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 6 7 12 cation 5 6 7 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000156700000001 > <PUBCHEM_MMFF94_ENERGY> 21.1633 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.618 > <PUBCHEM_SHAPE_FINGERPRINT> 12173636 292 18337663135931091085 12186901 62 18342182141490166180 12500047 106 18410855426200998774 12932764 1 18412267241991149954 15669948 3 18409725175218329286 15775835 57 18115030684360330556 16752209 62 18338504270884852963 16945 1 18337105760876985211 18186145 218 18060136531256164506 20300324 65 18409735083929174124 20510252 161 18342455937271060529 20645476 183 18187651284011843671 20645477 56 18411707555996738324 20645477 70 16845302609927963166 20871999 31 18341896285573155381 21061003 4 16988850517868827139 21501502 16 18263640680460550978 21524375 3 17974283227649574809 22094290 60 18411990186625411966 23402539 116 18341325665224875079 23557571 272 18273214227151491816 23559900 14 18341889727838433320 23598291 2 17895749587512656946 23598294 1 18409166593198812027 2748010 2 17907566279362496355 559249 180 18265614287122414862 573450 72 18334285445291257642 6049 1 17988362663005847104 8030462 33 18259703415215471978 81228 2 18411140272663830873 > <PUBCHEM_SHAPE_MULTIPOLES> 294.7 7.71 2.51 0.92 8.72 0.13 -0.03 0.46 -2.19 -2.85 0.25 0.74 -0.02 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 584.618 > <PUBCHEM_SHAPE_VOLUME> 177.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016911: Tinidazole
