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Showing structure for T3D0625: Fluorene
6853 -OEChem-10191921323D 23 25 0 0 0 0 0 0 0999 V2000 0.0000 1.8432 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 0.8877 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 0.8876 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -0.4513 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 -0.4513 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 1.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 1.1959 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.4991 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -1.4990 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 0.1396 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 0.1395 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -1.1945 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 -1.1944 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.4566 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.4581 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 2.2245 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 2.2245 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 -2.5337 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 -2.5336 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 0.3493 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5031 0.3493 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -1.9998 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7239 -1.9997 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6853 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 5 1 2 3 4 5 rings 6 2 4 6 8 10 12 rings 6 3 5 7 9 11 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00001AC500000001 > <PUBCHEM_MMFF94_ENERGY> 44.6203 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.388 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410851066377066213 10967382 1 18410575119038732486 11132069 177 18411411817507302464 11471102 20 18410288112212690573 11769659 78 18410568487593500642 12032990 46 18410580582221419171 12382932 28 18413387622569507560 12491281 212 18341063920984998369 13221675 6 18410575088963457382 13296908 3 18410295808720426667 13380535 76 18410572885640252103 14144814 61 18411419501061344187 14325111 11 18410855464423323969 15196674 1 18410855460128226758 15219456 202 18411698785551960224 15442244 35 18195246620326920834 15536298 74 18343302574383610664 16945 1 18410573985151633028 17844478 74 17967822634716139669 18186145 218 17822007592657115159 193761 8 17329709821379954181 200 152 18060126666143553471 20201158 50 18410292505890569555 20645477 70 18411976932330385207 20871998 184 18202003239723500087 21267235 1 18410583885051484163 21501502 16 18410856563934782852 21501925 9 18410000048977745938 2334 1 18410574015226797698 23402539 116 18201991102425418421 23402655 69 18341320116411991285 23463225 33 18409166601894241142 23552423 10 18261113001627237982 23559900 14 18269269068051999434 2748010 2 18411135839898781134 3312278 4 18411422821028839992 5104073 3 18410855468723372144 528886 8 18411414020788602034 53812653 166 18271802475432428976 57096353 35 18338237196801390110 63268167 104 18411704291784540481 69090 78 18342170060222020015 7364860 26 18269837686792734224 8809292 202 18261116291572641706 9709674 26 18411704296037835758 > <PUBCHEM_SHAPE_MULTIPOLES> 267.53 5.49 1.82 0.62 0 0.06 0 -0.68 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 603.988 > <PUBCHEM_SHAPE_VOLUME> 131.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0625: Fluorene