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Showing structure for CDB000750 (4-Hydroxy-2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene)
25172437 -OEChem-10031913403D 43 45 0 0 0 0 0 0 0999 V2000 -1.0078 -2.1042 -0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -1.8698 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 0.5838 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 0.1523 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -2.1965 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 2.7496 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 2.6949 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 1.5122 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 1.3882 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 0.2616 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 0.1970 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 -0.8664 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 1.6065 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 1.3603 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -0.9989 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 -0.7623 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 0.4714 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 0.1604 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -1.0165 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0482 -2.6060 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 0.8424 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 1.4035 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 -2.9633 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 3.6487 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 2.8273 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 3.5419 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 2.7963 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1974 2.5704 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 2.3104 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -1.9404 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -1.9922 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -3.4615 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -1.9858 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -2.9781 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5903 0.8952 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 0.0352 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1812 1.7993 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 1.2098 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 2.1065 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 1.8233 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -3.8699 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -2.3990 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 -3.2527 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25172437 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.53 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.08 19 0.08 2 -0.36 20 0.28 21 0.28 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 4 -0.36 5 -0.36 6 0.14 7 0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings 6 8 10 12 13 16 17 rings 6 9 11 14 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 9 > <PUBCHEM_CONFORMER_ID> 018019D500000001 > <PUBCHEM_MMFF94_ENERGY> 114.1693 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.651 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17418088810796789073 10616163 171 18341053007631555870 10693767 8 18057298658076727039 10906281 52 18200324221407490117 10967382 1 18411418388612034400 12011746 2 18342455941334282932 12107183 9 17764875693083539032 12236239 1 18040432200528480800 12553582 1 18269264832670991686 12788726 201 17917151585299704881 12838862 33 18339341033604261484 13140716 1 18340776922669691515 13533116 47 18130500834279511987 138480 1 14880035121807606488 14341114 176 18410019810064323923 14787075 74 18187649162809760952 14790565 3 18051136887092458065 14866123 147 17621041962836159827 15099037 51 18409161083362581733 15196674 1 18410575089095462642 15442244 35 18267586806249191280 15536298 74 18341332198007067562 15927050 60 17332528377153444460 16945 1 17908135826538665057 17349148 13 18060698364956022941 17492 89 18411140225209025234 1813 80 17458351810115117388 18681886 176 18337673148360298440 19591789 44 18050852117648198298 200 152 18131063840547666493 20645477 70 18339077082273200414 21267235 1 18338807826198689994 21279426 13 18193270802659629517 221490 88 18263368164732697041 23402539 116 18343014523353118692 23559900 14 18340761645534855816 3004659 81 18260547775916448526 335352 9 18410855473446048485 34934 24 18411131459396109948 350125 39 18264774431973506715 3545911 37 18409448098409286633 5104073 3 18412262822427702386 59755656 215 18410858738053450286 9709674 26 18269840817728791654 9981440 41 17472133354808823121 > <PUBCHEM_SHAPE_MULTIPOLES> 443.98 10.65 3.13 0.76 0.5 0.89 0.04 1.76 1.24 0.63 -0.04 -0.35 0.08 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 964.558 > <PUBCHEM_SHAPE_VOLUME> 244.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000750 (4-Hydroxy-2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene)
