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Showing structure for CHEM043868: Acetamino-dantrolene
9570580 -OEChem-10101915203D 38 40 0 0 0 0 0 0 0999 V2000 -0.1073 -0.4879 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1415 3.2537 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5215 -1.3197 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 2.6604 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 0.1366 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7100 0.9997 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 -0.7868 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 0.3108 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 1.5435 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -1.0138 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 -1.4700 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -1.1095 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 2.0677 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -1.9389 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.3529 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -2.7085 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0275 -0.2007 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -0.1306 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -2.4757 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -1.4972 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 0.7944 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 1.6302 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 1.6849 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 1.8599 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 1.8617 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -3.0098 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 1.1036 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -3.6691 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7202 1.0825 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -3.2171 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3669 -2.2292 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 1.8667 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.7825 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8690 -0.4252 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 1.2127 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4781 2.7260 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5356 1.1635 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 22 2 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 22 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9570580 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 12 20 15 18 2 17 19 21 24 14 3 6 11 23 22 8 13 5 16 4 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.28 10 0.05 11 0.09 12 0.05 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 0.69 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.47 23 0.57 24 0.06 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.06 35 0.37 4 -0.57 5 -0.3 6 -0.49 7 -0.51 8 -0.55 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 1 11 12 16 19 rings 5 5 6 9 13 17 rings 6 10 14 15 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 0092091400000001 > <PUBCHEM_MMFF94_ENERGY> 56.9967 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.751 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186522124203880563 10411042 1 17762056541814840674 10595046 47 18411978049327869439 12760667 363 9583524226143654775 13167372 99 18410009892926639770 13248334 5 18121779417833756386 13785724 45 17617091408910786178 14251764 18 18187643630723110870 14394314 77 18340493283457874889 14556957 393 15410348761592421264 14849402 71 18339646736771239353 14931854 50 17917720093478623856 14933364 13 18411702071444671239 15183329 4 16056881321003339687 15419008 145 18115293476973414344 15475509 35 15936959714557055866 1577012 14 18411979144122172991 15778101 99 18337391642949363166 18608769 82 18267869561269217795 19611394 137 17897458400470493219 20058555 10 18411136909615475041 20281389 69 18260547809901315732 20526848 3 18409450297574980044 20554085 129 17846484951640181074 20621476 66 18412265042688202262 21033650 10 14332864676700547963 21130935 74 18113618950053843803 21298829 104 18410014334055361772 21424621 283 18334575741592919002 21585482 111 18261955137477952196 270888 7 18410854343463077596 2838139 119 18342453798435518660 2916195 48 18408604751632061995 335352 9 18411422809341774806 3472631 163 18342178899375517766 34797466 226 17988649554200198615 4073 2 18187369843501159379 4340502 62 16587740928473438226 59682541 35 18260559944075484187 59682541 52 17274554139860819926 6327066 14 18411697677740555039 636775 72 18340483491069180792 77188 2 17401485949090369118 > <PUBCHEM_SHAPE_MULTIPOLES> 450.51 21.71 2.97 0.59 0.15 0.72 0 18.43 -0.01 0.52 0 -0.07 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 980.564 > <PUBCHEM_SHAPE_VOLUME> 246.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043868: Acetamino-dantrolene
