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Showing structure for CDB005883 (Benzo[c] fluorene)
9150 -OEChem-10091909173D 29 32 0 0 0 0 0 0 0999 V2000 -0.0502 -0.2298 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 -1.6420 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -2.0387 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 0.3541 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.3244 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -0.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -2.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 1.6624 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -1.9765 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 -0.4665 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -0.0964 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 1.9061 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 0.8516 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 1.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 -2.6019 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -2.6009 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.5893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 2.5195 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -2.6610 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 -1.2890 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 2.4607 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5139 -0.7843 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 2.9314 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 1.0658 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 3.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 1.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9150 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.14 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 0.29 5 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 5 1 2 3 4 5 rings 6 1 2 6 7 8 10 rings 6 4 5 9 11 14 15 rings 6 6 7 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 000023BE00000001 > <PUBCHEM_MMFF94_ENERGY> 64.3792 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.48 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 16969704387594419495 10608611 8 18336826399066447077 10616163 171 18338800125338321447 10967382 1 18410575063204118660 10980938 120 18409730616967935866 1100329 8 17042888989302648824 11132069 177 18410005572089553576 11471102 20 18410852118643618654 11578080 2 13046796836834107079 12173636 292 18267300013749748452 12390115 104 18197518409114093704 12644460 14 18261961730135823579 13140716 1 18409725196851064432 13380535 76 18409728477910938978 13583140 156 16878491423656183745 138480 1 17906453221192077990 13897977 150 18410008827827510837 14144814 61 18410011005265199145 14897335 6 18411416215427238863 15196674 1 18410856559645077317 15219456 202 18408609136761866867 15442244 35 18123469380163084314 15536298 74 18342739572521466174 15775835 57 18412548725230695261 16945 1 18410855460160193575 17492 89 18411417302292322495 18186145 218 18200603505196226473 20510252 161 18125726939438288441 21267235 1 18411145718334436071 21501502 16 18410849958396667255 21524375 3 18410291432222514130 22094290 62 18338515244452304690 221490 88 18337681823218316355 22854114 111 18408605837873484105 2334 1 18122626320953431048 23366157 5 18041846108289711634 23402539 116 18270109231551414020 23463225 33 18335699412501028664 23559900 14 18271241600080268502 238 59 17612834185860256149 25 1 18409729547605527166 2748010 2 18050852422432744170 3091708 16 9263058333697939002 335352 9 18266458715798420598 350125 39 18338240473887998568 474 4 17894917372831558644 5104073 3 18409730651211643587 53812653 166 18413105061229879984 58051976 378 18413666907102412709 5939293 188 18050844420961230848 6138700 20 18267028259249853806 6333272 397 18409449197688624065 69090 78 18412822512463885471 7364860 26 18341333275695952646 7832392 63 18340485552082951918 9709674 26 18411705387054429015 > <PUBCHEM_SHAPE_MULTIPOLES> 349.85 6.94 2.66 0.62 1.22 0.46 0 -3.06 0 -0.57 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 802.876 > <PUBCHEM_SHAPE_VOLUME> 166 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005883 (Benzo[c] fluorene)
