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Showing structure for CHEM019843: Fosfluconazole
214356 -OEChem-09292114383D 39 41 0 0 0 0 0 0 0999 V2000 0.3643 -2.8457 0.2254 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -0.5009 2.1573 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 -0.2279 -1.1097 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -1.4387 0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -2.9638 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -3.8974 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -3.0404 -1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 2.3054 0.7384 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.1580 -0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 2.9969 0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 -0.9947 0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 4.1696 0.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 0.3510 -0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -0.2372 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5654 0.9505 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -0.1761 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -0.2358 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -0.3697 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -0.0997 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -0.3676 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -0.0977 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 2.9888 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 0.6382 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -0.2317 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 4.1290 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -0.6464 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 0.9422 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 0.8367 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -0.9702 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 0.7625 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 0.0099 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 -0.4715 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 0.0089 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 2.6148 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 1.3867 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 4.9497 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 -1.1350 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -3.7386 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -4.8545 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 18 1 0 0 0 0 3 24 1 0 0 0 0 4 14 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 10 25 2 0 0 0 0 11 26 2 0 0 0 0 12 22 2 0 0 0 0 12 25 1 0 0 0 0 13 23 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 32 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 214356 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 34 11 39 16 17 18 6 26 24 22 37 30 40 9 43 23 31 32 33 5 13 12 2 29 38 27 20 44 19 25 28 7 45 21 42 8 14 15 35 41 10 4 36 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 1.51 10 -0.71 11 -0.71 12 -0.57 13 -0.57 14 0.42 15 0.26 16 0.26 17 -0.14 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.04 23 0.04 24 0.19 25 0.37 26 0.37 3 -0.19 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.5 4 -0.55 5 -0.77 6 -0.77 7 -0.7 8 0.31 9 0.31 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 10 12 25 cation 3 11 13 26 cation 3 8 12 22 cation 3 9 13 23 cation 4 1 5 6 7 anion 5 8 10 12 22 25 rings 5 9 11 13 23 26 rings 6 17 18 19 20 21 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0003455400000001 > <PUBCHEM_MMFF94_ENERGY> 27.146 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.404 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18269274560608406220 10863032 1 16225758597389441811 10871710 139 18341063912574827188 10930396 42 18049685725591751352 12035758 1 18265611168110495136 12553582 1 18269010798414161596 12592029 89 18113612352978658810 12788726 201 18340774758634142500 13140716 1 18268156533249750682 13149001 5 18195813096437890654 13911987 19 18335149721254237894 14790565 3 18339376200770451921 14943834 7 17761206618455014522 15439362 3 18124587841493616561 16752209 62 18338241458047224616 16945 1 18270137767319546030 17357779 13 18131057217217953564 1813 80 18060147547705243772 20600515 1 18200051632470110616 20691752 17 18271230695041844168 21421861 104 17976266733393086619 229495 10 16739219708717712416 23175994 123 18408892840652686805 23402539 116 18272090474622418870 23419403 2 17679891445780890329 23558518 356 17759237392997708363 23559900 14 18126834114095017167 238 59 18122887983710171023 266924 87 18266180517981886046 283562 15 18340207380374175752 3027735 51 18268435624893969780 3178227 256 18336837489252455915 3250762 1 17689437508748704346 34934 24 18199476454723659809 350125 39 17976831105186436611 57527452 28 15913056459705153190 70251023 43 17982740662395576575 7164475 11 18196652891709769388 7226269 152 18409157832177736186 7495541 125 18263086681240040999 81228 2 18129403539271838968 > <PUBCHEM_SHAPE_MULTIPOLES> 471.01 6.4 4.42 1.45 0.64 2.72 -0.02 -1.21 -2.52 0.88 1.26 -0.65 -0.3 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1009.772 > <PUBCHEM_SHAPE_VOLUME> 263.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019843: Fosfluconazole
