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Showing structure for CHEM022027: 3'-Hydroxydiclofenac
112230 -OEChem-09042101043D 31 32 0 0 0 0 0 0 0999 V2000 1.1683 -1.7400 1.6845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 1.6981 -2.5346 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -1.4464 1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -2.9172 -1.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 -2.1457 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 -0.0540 -0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 0.7306 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 0.4782 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -0.6266 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 -0.0210 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 1.7685 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 1.2638 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 2.5540 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 2.3016 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -0.7654 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 0.7585 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 -0.7307 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 0.7932 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 0.0488 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9551 -1.9483 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -0.9418 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -0.7643 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -0.3572 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 1.9884 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 1.0781 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 3.3619 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 2.9128 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 1.3954 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 0.0861 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 -1.2924 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -3.7738 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 112230 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 38 58 61 17 30 53 35 47 59 50 68 49 62 23 41 9 4 64 56 20 21 63 57 18 15 42 40 8 51 13 54 48 34 19 27 67 44 39 55 36 33 46 45 14 3 6 65 16 24 31 12 37 22 26 29 5 11 25 66 52 60 32 10 7 28 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.08 18 -0.15 19 -0.15 2 -0.18 20 0.66 21 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.5 4 -0.65 5 -0.57 6 -0.6 7 0.1 8 -0.14 9 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 20 anion 6 10 15 16 17 18 19 rings 6 7 8 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0001B66600000001 > <PUBCHEM_MMFF94_ENERGY> 68.6948 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.653 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18407478859924562443 10366900 7 17275095090063445832 114674 6 16606034933348858571 11578080 2 18046029809936536844 11640471 11 18263660479906617504 12236239 1 18335425629879589796 12363563 72 17916296324472630879 12553582 1 18129103510089391319 12596599 1 18334295319131232558 12788726 201 18341060687486476115 12824470 246 18262233434330934759 13009979 54 18408322160064029458 13032168 30 18261955253351638138 13538477 17 18411986831881673601 13583140 156 16987982917981221242 13631057 29 18045227295539391146 13965767 371 17257952394085897464 14115302 16 18409446973286169269 14178342 30 18341892927151504854 14289901 80 17704067400346726020 14787075 74 17835517498544939620 15279307 12 18336834065546212347 15375462 189 18264781032985098755 15842332 3 18261685821616206236 16752209 62 18343011199560329311 1813 80 17608101866919823550 19433438 48 18187919517931428562 20600515 1 17989201512720808585 20645476 183 18337399223535050573 20645477 70 16588021291021671466 20905425 154 17772750717279119248 21452121 199 17984975162122645565 21639500 275 17241056508212705700 22112679 90 18408328769670668252 23419403 2 17835195238263439316 23493267 7 17988372455082862708 23557571 272 17489597744127109228 23559900 14 17774449261618399268 23598288 3 18411990156639937479 23598291 2 18187932737592936758 238 59 16589148410356243966 392239 28 18197487640089243960 4340502 62 17532112522390733889 6049 1 16630256848100928036 6992083 37 18116434747702636612 7097593 13 18122337978704199338 7615 1 18334017206881695636 77492 1 18335144167777186140 81228 2 17774734073616198785 > <PUBCHEM_SHAPE_MULTIPOLES> 392.74 7.39 2.75 1.87 3.03 0.76 0.39 1.53 -0.27 -2.83 -0.28 0.49 -0.37 -2.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 824.376 > <PUBCHEM_SHAPE_VOLUME> 221.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022027: 3'-Hydroxydiclofenac
