53393631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 12 13 14 14 15 16 17 18 19 11 12 15 20 13 16 21 14 18 14 19 17 22 17 23 24 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 11 15 12 20 2 1 11 10 16 13 21 2 1 12 1 14 10 18 2 1 13 2 11 14 19 1 1 15 5 10 17 22 1 1 16 6 17 11 23 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 1.3138 1.0352 3.2 0.7509 -2.053 -2.5989 -3.9224 2.2364 1.8361 -0.565 -0.6915 0.9318 0.7772 1.4246 -1.9171 -1.919 -2.8584 1.591 1.4284 -0.6483 -1.0222 -2.1538 -1.7061 -3.5176 -2.7664 2.2114 -0.4703 -1.214 -2.4323 2.4147 0.0588 -0.4436 2.6562 -0.6988 0.5021 -1.0909 0.9564 -0.4451 -1.3694 1.1536 -0.1054 -0.0659 1.1489 -0.3433 0.1855 -1.9848 1.6069 -0.1964 0.5887 -1.8367 -1.2483 -2.5102 -1.0773 -0.9454 1.6316 2.7805 1.3598 0.4817 -0.4967 0.3247 -0.6474 -1.0121 0.3371 0.0918 0.2098 1.2605 0.7079 1.5275 -1.4948 1.2108 1.0667 -0.6608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032EB8DF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.8104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 10.201 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17460893794745637966 10948715 1 17629487663778487568 12423570 1 8924499110143842292 12716301 132 18265329500002797433 13132413 78 18261962838548524558 13140716 1 18265340684250591259 14142880 1 16403017524524578328 144361 1 18267888213768261039 14817 1 13021279421978068886 15852999 172 17772724166175676711 16945 1 18268974458242046707 18981168 100 16414344748784322187 20511035 2 17972310712373867999 20559304 39 17822300071709166953 20600515 1 17902508182325095220 21501502 16 17986963031494641142 21524375 3 17842261855466828664 22112679 90 17895184455409530104 2334 1 17903927991017326135 23419403 2 16025875891943140895 2748010 2 18048029680053123343 5337951 7 17632307747704889643 7364860 26 18059868297505585864 81228 2 18127967727626246043 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.84 4.53 2.85 2.28 3.24 0.31 -0.22 0.28 -1.27 -0.02 0.48 -1.27 -0.03 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 803.748 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 241 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 -0.29 12 0.43 13 0.43 14 0.58 15 0.29 16 0.29 17 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 2 5 10 11 15 16 17 rings 7 10 11 12 13 14 18 19 rings 19 6 6 0 0 0 0 0 1 1