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Showing structure for BMDB0096165 (Phenylglucuronide)
119239 -OEChem-10201916033D 33 34 0 1 0 0 0 0 0999 V2000 0.3270 -0.4299 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 1.3662 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 2.0338 0.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -0.6215 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 3.1467 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -3.0361 -0.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.8119 0.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 1.3383 -0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7365 -0.1579 0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2017 1.8308 0.3279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5063 -0.9378 -0.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0637 0.9222 -0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5638 -2.3509 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 0.6639 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 0.5806 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 0.0387 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 -0.1347 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -0.6768 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5911 -0.7635 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 1.5735 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 -0.3313 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 1.8958 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -0.9554 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 1.0023 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 1.6920 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -0.4734 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 3.7070 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -3.9627 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 1.0785 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 0.1031 2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2324 -0.1989 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 -1.1664 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -1.3197 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 119239 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 37 5 35 60 68 73 40 63 39 47 69 16 15 22 9 55 67 62 56 33 51 48 71 58 27 74 3 43 11 32 49 72 19 4 38 17 52 42 36 54 66 21 29 46 45 10 61 7 59 31 13 34 64 23 50 8 57 25 26 70 53 14 20 28 44 6 24 2 30 18 12 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.56 10 0.28 11 0.34 12 0.56 13 0.66 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 25 0.4 26 0.4 27 0.4 28 0.5 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.68 5 -0.68 6 -0.65 7 -0.57 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 13 anion 6 1 8 9 10 11 12 rings 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001D1C700000001 > <PUBCHEM_MMFF94_ENERGY> 55.7334 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.107 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410858793323509394 11471102 20 18411135874453945061 12236239 1 17632301207308441833 12553582 1 17832708972043189227 13083527 12 18045476670014733170 13140716 1 18196087982755427968 13862211 1 18339079294703746566 14251717 144 18411697711810116741 14787075 74 17702656804116875512 15375358 24 18040708191259033925 15375462 189 17989488524241984273 15635459 17 18260548918230030427 16945 1 18411700993212824568 19422 9 17632302276196207357 19433438 38 17968090898315243935 200 152 18273209824952262653 20291156 8 18199752449021257879 204376 136 18194400215411921864 20645477 70 18340758274433408399 221490 88 18336833004478423299 2255824 54 18341053028884839740 23419403 2 14711654068667576738 23557571 272 17312823762751366573 23559900 14 18113610158102047257 23598288 3 17632582617850515897 23598291 2 18130233636148548705 23728640 28 16246021175298239755 238 59 18118374402573867727 2748010 2 18193853741379893650 2871803 45 18410571777738773253 3060560 45 18337385049720760084 3323516 105 18334861619116725619 33824 294 18409166644865240627 474229 33 18338232786307878480 633830 44 18129116656556977277 7364860 26 18413107251394292442 77492 1 17632579357595460441 81228 2 17332232100932857289 81539 233 18261388996441982788 8272917 22 18411421722044934293 9709674 26 18334013895941893179 9981440 41 15546256301246317128 > <PUBCHEM_SHAPE_MULTIPOLES> 349.93 7.71 2.83 1.02 5.2 0.8 -0.06 1.01 -0.76 -3.34 0.21 0.97 0.09 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 740.391 > <PUBCHEM_SHAPE_VOLUME> 192.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096165 (Phenylglucuronide)
