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Showing structure for CHEM017585: Cinchophen
8593 -OEChem-09292112513D 30 32 0 0 0 0 0 0 0999 V2000 2.2549 2.8120 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 2.9466 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -1.2666 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -0.1629 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -1.3266 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 -0.0474 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.0798 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 1.1450 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 -0.0681 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -0.2627 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -2.5610 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -1.5101 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -2.6604 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -0.0956 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.0612 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 2.3458 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -0.1160 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 -0.0816 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -0.1089 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 2.1003 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 0.6197 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -3.4772 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0183 -1.5836 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 -3.6379 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -0.1021 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -0.0406 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9011 -0.1374 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -0.0763 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 -0.1249 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 3.6624 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8593 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.5 5 0.31 6 0.31 7 0.09 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 16 anion 6 3 4 5 6 7 8 rings 6 4 5 10 11 12 13 rings 6 9 14 15 17 18 19 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> 0000219100000001 > <PUBCHEM_MMFF94_ENERGY> 68.4634 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.611 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18409166606073313326 11796584 16 16515962549858691722 12236239 1 17775283851078743043 12553582 1 18340768122472054126 12616971 3 18060421318380601855 12707595 3 18188207598230639515 12916754 54 18411696604573899767 13134695 92 18337947900889673724 13140716 1 18266737068428898034 13533116 47 18341054099201835843 13862211 1 18338513028851203218 14347332 77 17836937703124138686 16945 1 18410293605634221462 17134986 127 17973452288969838020 17357779 13 18115578254083149933 17818456 19 17487349131617021073 1813 80 18057335993541453142 18186145 218 18340210798888542581 18222031 100 18271519784996063894 18785283 64 18187933948969042276 19784866 34 18126004020732728449 200 152 18272363140890412479 20645477 70 18334288795033334927 20671657 1 18271806877472986317 21041028 32 18269561541585510521 21065201 7 16588023511651651803 21267235 1 18340212869226744646 21639500 275 18339918311636627957 21641784 216 17898312527895251372 22112679 90 17346600777004736369 221490 88 18335425720084835819 22182313 1 18189594108611624348 2255824 54 18413392059460732238 22854114 111 18412546547962013433 22943178 12 17968098659606081827 23175994 123 18189904119123949143 2334 1 17978228588818095646 23402539 116 18197492922741157870 23419403 2 14787355435576257394 23559900 14 18113900476664314213 2748010 2 18120100743140198398 3091708 16 9287495014332528456 312423 11 18201732747183737537 350125 39 18048887591196603330 458136 41 18192163791407018076 474 4 18270392939890305344 495365 180 18339354279209192297 5281201 14 18187081737442486173 5895379 119 15482130300559435489 602551 16 15194988492785896319 6049 1 17967532355151457101 7364860 26 18413386557787000016 7471813 234 17988630870654760201 7495541 125 17968106329821898315 7615 1 17989489615322166929 77492 1 17775567550721750103 81228 2 17546169601993544280 8272917 22 18411423916472353885 84936 182 17915737776375690216 9709674 26 18260269685400399579 9971528 1 18201997694957500994 9981440 41 17551774241983028256 > <PUBCHEM_SHAPE_MULTIPOLES> 374.29 8.54 2.73 1.02 8.48 1.3 -0.02 -2.25 0 -4.54 0 0.94 0.24 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 838.93 > <PUBCHEM_SHAPE_VOLUME> 197.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017585: Cinchophen
