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Showing structure for CHEM008093: Azaconazole
43233 -OEChem-10091909223D 30 32 0 0 0 0 0 0 0999 V2000 1.2552 2.5522 0.4176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 -0.4753 0.5868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 1.2329 -0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0703 -1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -0.2302 0.8687 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -1.3438 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 0.4876 0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2556 -0.0587 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 -0.2770 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 -0.1314 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 1.0034 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.3938 -2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 1.0024 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -1.3714 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3755 0.8964 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -1.4774 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2476 0.8533 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -0.3435 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 -0.8554 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 0.4929 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -1.2555 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0382 1.0722 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 1.7488 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -0.4243 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -0.8777 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -2.2739 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 1.7798 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -2.4504 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 1.8540 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -1.4984 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 43233 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 20 14 9 5 12 13 21 2 4 7 6 16 11 8 3 10 15 19 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 -0.14 11 0.28 12 0.28 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.04 18 0.18 19 0.37 2 -0.18 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 4 -0.56 5 0.31 6 -0.71 7 -0.57 8 0.7 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 3 5 7 17 cation 3 6 7 19 cation 5 3 4 8 11 12 rings 5 5 6 7 17 19 rings 6 10 13 14 15 16 18 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> 1 > <PUBCHEM_CONFORMER_ID> 0000A8E100000001 > <PUBCHEM_MMFF94_ENERGY> 45.6359 > <PUBCHEM_FEATURE_SELFOVERLAP> 38.329 > <PUBCHEM_SHAPE_FINGERPRINT> 12236239 1 17418091022916040258 12251169 10 18343304785817202875 12553582 1 18271795797348958130 12633257 1 18336839631844901377 12788726 201 14057262183166744349 13214271 11 18343017766085036400 13288520 33 16298385734535385442 13538477 17 17060334166815904686 13583140 156 17561359604165877379 13675066 3 17704071794072012922 14943859 89 15554728871645770910 15342168 16 18121781892224866540 15375462 478 17988929950575725817 15501101 241 18187933914329657533 15527383 91 18408041822836972512 15848700 24 17022900198595711151 15848702 151 18410577270886153547 15852999 172 12391516407729139452 16752209 62 15141224556051946155 16945 1 18270138875642420681 17357779 13 17458612458943018351 17844478 74 18040994025284788844 17980427 23 16199569407880837800 1813 80 16950575375802912391 187816 3 12829212173835443825 19141452 34 18186805798742176683 200 152 18343292674178181215 20600515 1 16878524382913440503 21041028 32 18411418397682763992 22094290 60 16588020191378051252 22112679 90 16988270005920986036 23184049 59 17988927738746481500 23227448 37 15984523624789424496 23352939 185 17458924690333847924 23402539 116 16370722621553832110 23557571 272 16805601435186737404 23559900 14 18412261765907730817 23622692 88 17632576063197379964 276578 36 15482400771782453742 31174 14 18261670471471668232 3286 77 18336266850473858257 633830 44 12607138287441150091 69090 78 14189574122033644229 77492 1 17418083356314923532 81228 2 16660647280820737509 83771 10 17894912927566559962 > <PUBCHEM_SHAPE_MULTIPOLES> 368.07 8.73 1.69 1.46 3.06 0.72 -0.99 -2.02 3.6 0.57 0.04 -1.23 0.09 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 782.651 > <PUBCHEM_SHAPE_VOLUME> 207.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008093: Azaconazole
