667476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 19 20 20 20 17 37 18 38 4 5 7 6 8 9 11 10 12 19 21 20 22 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 3 4 5 7 21 19 2 1 4 3 6 8 22 20 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 3.9398 -3.9398 0.6862 -0.6861 1.5461 -1.546 1.2473 -1.2476 1.5631 -1.5629 2.3067 -2.3066 2.373 -2.3729 3.1164 -3.1164 3.1497 -3.1496 2.6426 -2.6428 0.6466 -0.647 0.9643 -0.9641 2.2884 -2.2882 2.39 -2.39 3.719 -3.7191 3.1498 2.6056 3.2628 -2.6059 -3.263 -3.15 3.8394 -3.8394 2.9039 2.9039 -1.6066 -1.6066 -0.4135 -0.4135 -2.6642 -2.6639 0.5578 0.5579 -0.3072 -0.3072 1.6802 1.6803 0.8153 0.8152 1.809 1.809 -2.7751 -2.7746 -3.5594 -3.5591 0.4684 0.4685 -1.0745 -1.0745 2.4471 2.4472 0.91 0.9098 -3.6154 -2.9804 -1.8885 -2.9796 -1.888 -3.6151 3.4869 3.487 0.4349 -0.4351 -0.2607 0.2607 -0.0767 0.0767 -0.8856 0.8858 -1.0583 1.0583 1.0714 -1.0714 -0.8851 0.8851 1.2446 -1.2446 0.2664 -0.2664 -1.4176 1.4177 -1.0416 1.042 -1.9606 1.9606 1.8404 -1.8404 -1.6548 1.6547 2.1438 -2.1438 -0.9325 -2.4924 -1.2729 2.4925 1.2727 0.9328 -0.3372 0.337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A2F5400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.5628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 17763771058827259755 10165383 225 17761825840885487629 11221954 11 18410571790423195363 11640471 11 18338502101762974432 12633257 1 17970044700565985986 13134695 92 17908422450833160406 13140716 1 18408325466851341234 13149001 5 18123493599436895503 13294875 104 17898006832944252322 13464514 151 18269846332772339230 13764800 53 18339931531472073235 14223421 5 18337401537910448083 14250199 8 18056477253580015365 14614273 12 18268441311172551219 14713325 29 16887288715348937814 14787075 74 18341323475303029353 15295992 7 18191882123541504979 15490181 8 18410852153003642694 15852999 172 18337655477835817787 16945 1 18125164822730069466 17980427 23 17910917354406696314 18186145 218 18119806920301135165 18981168 100 18338817657299748199 19765921 60 18268694053281996073 20510252 161 18122065565833890794 20600515 1 17903376818228890510 21041028 32 16533983288035287891 21524375 3 18338782477222451267 22907989 373 18047188845478514837 23557571 272 17970361510091609735 23558518 356 18259989296707711851 23559900 14 18200868479562609914 2748010 2 18338813272222834038 3060560 45 17905039258102707151 3250762 1 18338535078517007619 350125 39 18266481899784405922 4340502 62 18261671490138325813 474 4 18338788997310088169 49207404 50 18189920646611830777 6049 1 18266481886820408679 633830 44 18196083349235068061 7097593 13 17749934614447266778 7364860 26 18058163925875951590 81228 2 17897186778101656563 84936 182 18199739267666750641 90316 7 17689716784686679730 9709674 26 18412544297293921783 9981440 41 18200010958844767130 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 399.85 6.32 3.76 1.4 0 0.88 0 -4.75 0 0 0 0 0.38 1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 858.185 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.14 2 -0.53 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.03 30 0.15 37 0.45 38 0.45 4 -0.03 5 0.03 6 0.03 7 -0.29 8 -0.29 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 19 hydrophobe 1 2 donor 1 20 hydrophobe 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings 20 0 0 0 2 2 0 0 1 3