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Showing structure for CHEM033081: 7-Chloro-6-demethylcepharadione B
131752718 -OEChem-03252308433D 36 39 0 0 0 0 0 0 0999 V2000 0.9215 4.0361 0.0768 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -2.8550 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -3.8002 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 0.2525 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8621 2.8763 -0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 2.5796 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 0.3285 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -0.5169 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 1.7174 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 0.0702 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -0.2313 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 1.4828 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -1.9142 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 2.2862 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -1.6111 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -2.4512 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 0.6653 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -0.6756 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 2.1531 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 2.0872 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -0.0624 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3854 1.3201 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -3.2820 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -4.4555 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 -2.0356 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 3.5800 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -1.7494 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 3.1644 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 -0.6693 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 1.8012 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -3.9976 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -2.4434 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 -3.7890 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -5.5254 0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 -4.0816 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 -4.3129 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752718 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.18 11 0.09 13 0.08 14 0.18 15 -0.15 16 0.08 17 0.48 18 -0.15 19 0.63 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.57 5 -0.57 6 -0.55 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 10 12 18 20 21 22 rings 6 6 7 9 11 17 19 rings 6 7 8 11 13 15 16 rings 6 7 8 9 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 8 > <PUBCHEM_CONFORMER_ID> 07DA630E00000001 > <PUBCHEM_MMFF94_ENERGY> 107.735 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.787 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18054485145592641224 10411042 1 17617659199539736810 10616163 171 18266461091110370846 10693767 8 17986652827977911455 10967382 1 18411417284990257012 1100329 8 18338516477224216705 11578080 2 12132112825834812132 12553582 1 17042603691646568222 13140716 1 18049729816997868003 13583140 156 17023172842845523657 138480 1 17473823926997652331 14178342 30 18050267457099612224 14790565 3 18338807718957279320 15042514 8 18192433189041174555 15196674 1 18411135797044573224 16087824 20 18121781897052655319 16728300 4 16812334672554855170 16945 1 18411141380411880597 19591789 44 18338235959819146736 19930381 70 18194118504116609643 20028762 73 18201154468671859463 20510252 161 18271246152344520088 20642791 35 17693098461578279805 20739085 24 17977413558470694697 20775438 99 16546882221433836479 20905425 154 17983015540317610804 21267235 1 18410580586706316528 21421861 104 17541664911181113873 23184049 29 17906172102749815900 2334 1 17834958950647789735 23558518 356 17900256704386147840 23559900 14 18343021099971512916 238 59 17611701740396926157 2748010 2 18194125114076578975 3091708 16 9267559747249752635 335352 9 18410854378187073060 350125 39 17977953706268031329 352729 6 18267586994990446877 484989 97 18047744082356708407 54173680 148 18193275419116079784 7364860 26 18052819139496988868 9709674 26 18342178929292530654 > <PUBCHEM_SHAPE_MULTIPOLES> 467.32 6.2 5.4 0.74 3.17 1.23 0.01 -1.29 -0.44 -3.34 -0.03 -0.05 0.49 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1052.563 > <PUBCHEM_SHAPE_VOLUME> 247.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033081: 7-Chloro-6-demethylcepharadione B
