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Showing structure for CHEM020015: Pelubiprofen
5282203 -OEChem-10111914183D 37 38 0 1 0 0 0 0 0999 V2000 -4.2360 2.1189 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -0.0093 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 1.5675 0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 -1.9924 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -1.3770 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 -1.1488 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 0.0331 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 0.2829 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 0.9177 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 1.0167 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 0.5600 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -0.2986 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -0.7597 -0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5067 0.7462 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.0475 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 0.3144 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -0.4795 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -1.8392 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 0.3947 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -2.0791 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -3.0070 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 -1.3513 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -2.0062 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -1.6129 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 -1.1842 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 0.4900 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 0.0086 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 2.0486 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -1.1942 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 1.2223 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -0.1940 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 0.4638 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -0.9551 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -1.4331 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -2.6658 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -2.2544 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 0.7435 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 37 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 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 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282203 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 13 12 24 16 22 5 25 4 19 15 7 26 28 23 18 10 14 6 8 27 3 9 17 21 20 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.57 10 -0.18 11 0.03 12 -0.14 13 0.2 14 -0.15 15 -0.15 16 -0.15 17 -0.15 19 0.66 2 -0.65 28 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.5 6 0.14 7 0.06 8 -0.12 9 0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 6 11 12 14 15 16 17 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0050999B00000001 > <PUBCHEM_MMFF94_ENERGY> 42.0577 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17988067990116719664 10366900 7 17203889665140452443 10595046 47 18334859445720784028 11045977 3 18343018930174115618 11287383 113 18411701006372039568 11315181 36 18334016107364662885 11401426 45 15140961772672726372 11796584 16 18337953393958309323 12107183 9 17760363288614839264 12236239 1 17530964683405378849 12633257 1 17345766312299261059 13167823 11 18335417954488312234 13288520 33 18408324397815707015 13760787 19 18410292493395966866 14251764 18 18201444696997101659 14341114 176 18341617048342997193 15196674 1 18408885109622143051 15375358 24 18131355163710073439 15788980 27 17167863062664926389 17834072 33 18408603690537613636 17844677 252 18413113869970959944 1813 80 16732989682445284806 18186145 218 14635161143517743661 19489759 90 18407760335291682725 200 152 16008744719282654149 20279233 1 18059582377707060087 20645477 70 18339360760768743278 20681677 155 18040716948729038345 21033648 29 16486962956503392899 21267235 1 18334582382261094451 21682296 61 16772689706414603302 220451 1 18261118443371998482 22485316 2 18335420157790444386 23402539 116 17822008709364332653 23557571 272 18410014308100837956 23559900 14 18410568509073709585 239999 70 18343589530071323030 26918003 58 18272931604880098530 300161 21 18113612378605284104 3004659 81 18261956250380376938 34797466 226 18130240353430317044 4214541 1 18410575072163578273 4325135 7 18334579083372685964 4340502 62 18409162230198088122 465052 167 18060140946799283118 5104073 3 18413388713459572347 5283173 99 18337105675094255377 542803 24 18059858350566998241 573450 72 18334853883964852819 67856867 119 18116157842497672549 7495541 125 18271803553579996520 77779 3 18410293605502333240 9971528 1 17313106341402719014 > <PUBCHEM_SHAPE_MULTIPOLES> 373.4 12.77 1.67 0.98 2.58 0.25 0.15 1.34 -0.74 -1.1 -0.27 0.35 0.08 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 786.438 > <PUBCHEM_SHAPE_VOLUME> 207.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020015: Pelubiprofen
