441138 -OEChem-10111910563D 20 20 0 0 0 0 0 0 0999 V2000 2.5001 0.0025 -0.1801 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 -0.0029 1.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 0.0012 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -1.2601 -0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 1.2683 -0.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 0.0008 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 -0.0023 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.2079 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 -1.2079 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.2064 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -1.2095 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -0.0043 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 2.1616 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -2.1600 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.1534 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -2.1577 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 -0.8873 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 0.8755 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.7905 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 -0.6987 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441138 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 1.49 10 -0.15 11 -0.15 12 0.42 13 0.15 14 0.15 15 0.15 16 0.15 19 0.5 2 -0.68 20 0.4 3 -0.68 4 -0.65 5 -0.65 6 -0.01 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 4 1 2 4 5 anion 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 0006BB3200000001 > <PUBCHEM_MMFF94_ENERGY> 20.367 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.577 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18333166176175577536 10219947 1 18411143532464750465 11062470 55 17312822684339995925 11132069 177 18341608222359101755 11401426 45 18341883091955672909 12032990 46 18410584984979694043 14325111 11 18410580578121559265 14993402 34 18335144210521046389 15775835 57 17458347472208431094 16945 1 18410579487189173819 18186145 218 17822016401856429405 19026448 4 15936410052662312801 19026448 5 16056881321224931331 193761 8 17617381680126867001 20201158 50 18342462534293484022 20645476 183 17241342381046250354 21293036 1 18409166636491343461 23402539 116 18272360949802957541 23402655 69 18342172246450116141 23552423 10 18334584520727546246 2748010 2 18051133889056682809 3248919 1 18411705386964154090 3286 77 17203045188623077442 369184 2 17095241444831532832 5084963 1 18271252603669962160 581208 293 18272367572679444550 7364860 26 18342182189462962364 > <PUBCHEM_SHAPE_MULTIPOLES> 227.33 5.88 1.33 0.87 1.54 0 -0.08 -0.01 0.6 -0.31 0.1 -0.31 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 458.546 > <PUBCHEM_SHAPE_VOLUME> 133.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$