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Showing structure for CHEM007883: Dacthal
2943 -OEChem-10091909163D 24 24 0 0 0 0 0 0 0999 V2000 -1.5876 2.7025 0.1845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 2.7037 0.1835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 -2.7036 0.1836 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.7025 0.1840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -0.0001 -1.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 0.0002 -1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -0.0012 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.0010 1.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.0005 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0005 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 1.2077 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.2083 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.2082 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -1.2077 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.0011 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 0.0010 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 0.0008 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7783 -0.0007 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 0.0016 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 0.9009 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 -0.8992 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 -0.9009 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1998 0.8994 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -0.0013 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2943 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 0.09 11 0.18 12 0.18 13 0.18 14 0.18 15 0.63 16 0.63 17 0.28 18 0.28 2 -0.18 3 -0.18 4 -0.18 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 7 acceptor 1 8 acceptor 6 9 10 11 12 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> 1 > <PUBCHEM_CONFORMER_ID> 00000B7F00000001 > <PUBCHEM_MMFF94_ENERGY> 59.2128 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18336550520648199686 10693767 8 18130494246053648519 10756046 5 18121782995540267004 10967382 1 18410572889940091563 11132069 177 18410849997235807570 11206711 2 18410010992380732621 11680986 33 18124877012697507993 12553582 1 18411141333177829009 13140716 1 18266459995371471417 13221675 6 18410857663488764650 13380535 76 18410284813683679587 13538477 17 18186800322632260042 13583140 156 16805327720725521385 13760787 19 16950281823204150538 14115302 16 18260552259360873236 14576447 43 18200575000226550079 14790565 3 18266481878241420016 14911166 2 18410574002331320598 14993402 34 18410856563934756935 15848700 24 18201716258524882180 16752209 62 18337665321874564497 16945 1 18410855464423129290 18186145 218 18339361967110883769 193761 8 17762338015729942720 19591789 44 18193570088275113011 20510252 161 18272091552559542368 20645476 183 17531535389964689954 20871999 31 18340498785362936116 21029758 11 18343581850015858176 21501502 16 18122624946537496712 21637258 2 15697709329229973566 22182313 1 18050567640262377675 22713019 99 18272930539897085791 2334 1 17978227493210947793 23402539 116 18272370832749545972 23419403 2 16526032938007100274 23493267 7 17312821580686596353 23558518 356 17974288716353931339 23559900 14 18341904034807026252 25147074 1 18122344571072414027 2748010 2 18122626329516966081 296302 2 15936414433143780804 3060560 45 18341883104371310694 4072396 5 18190437429328498634 58051976 378 18410862057846827246 74978 22 18338517567934562400 > <PUBCHEM_SHAPE_MULTIPOLES> 354.43 7.16 2.8 1.02 0 0 -0.17 0 -2.63 0 0.4 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.778 > <PUBCHEM_SHAPE_VOLUME> 212.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM007883: Dacthal
