1511959 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 16 8 8 8 8 7 7 7 7 7 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 4 -1 10 1 1 1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 15 16 17 17 18 18 19 20 20 20 21 22 22 22 23 23 24 25 25 25 12 14 16 19 10 10 7 11 16 14 15 9 14 15 21 12 13 19 17 18 20 22 21 26 23 27 25 28 29 30 24 31 32 33 24 34 35 36 37 38 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 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 -2.4696 -0.0431 0.5144 5.1449 3.377 -1.3276 -2.5059 -4.1579 -4.1198 3.9284 -0.3963 -0.7979 1.0416 -3.1283 -3.0693 -1.1391 1.7975 1.6279 0.1413 -2.535 3.1521 -2.3688 2.9822 3.7443 0.6072 1.3144 1.0471 -2.9924 -1.4475 -2.7714 -2.171 -3.2528 -2.5664 3.4431 4.7963 0.1897 0.2828 1.6976 -2.2543 2.2229 -3.5182 1.0686 0.8083 0.5829 0.4107 -0.6164 0.6951 0.7989 -0.4706 -1.7498 -0.1495 -0.7811 1.273 1.7256 0.1693 -0.1682 -2.8751 2.604 0.4724 2.3626 0.1348 0.4552 -3.2013 0.1784 -0.4179 3.3777 2.6589 2.8427 2.5387 1.7252 3.3224 0.1209 0.6858 -2.5022 -4.2121 -3.1341 0.2578 1.6478 1.0806 -1.3583 -2.6334 0.5705 -0.1306 -1.1237 -1.5682 -1.5062 0.4753 0.2666 0.622 -0.326 -1.0218 1.3705 -0.5023 1.8841 0.1023 -1.3625 -0.3631 1.9854 2.0233 0.8998 -1.2897 -1.4772 2.7686 -0.7408 -1.2613 -2.4052 3.0478 1.9224 1.5042 3.0067 1.0465 -2.02 -1.55 -1.3294 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017121700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.1173 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 53.432 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 17967806163274090210 11640471 11 17603868935698507956 12236239 1 17822277012177409114 12714826 92 18192437582840223851 13140716 1 18124299756941162595 13149001 5 18056187222812205761 133893 2 18048039571067796962 13994607 96 16299537000265981628 14181834 199 17907000795046353458 15163728 17 17896051965546266252 15463212 79 18042688484815374890 16752209 62 18263915704127663082 16945 1 18261939817740264547 17357779 13 17489871578504576664 17492 54 17895466020881455837 17780758 139 11743018845256552548 18981168 100 17462313268894922711 20600515 1 18130494344700310904 20645476 183 17895754126976733530 20715895 44 17174023467924435797 20739085 24 15250760820910362761 21731516 1 9583219635478870688 22907989 373 18196111021102370028 2334 1 17764005253990181923 23366157 5 17825657859882904099 23419403 2 15979722190813752995 23557571 272 17982448501866703016 23558518 356 17982729671710864203 23559900 14 18124292940184738754 238 59 17632580439980136110 2748010 2 17834370678247842267 2818148 4 17630058061632546163 469060 322 18116172106758607187 474 4 16008745853196478244 633830 44 17632856442835994177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469.96 7.24 3.26 2.06 3.19 2.3 0.29 -3.17 3.83 -1.61 -0.38 1.22 -1.02 -0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1011.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 5 3 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.16 10 0.91 11 0.08 12 0.12 13 0.03 14 0.24 15 0.01 16 0.57 17 -0.15 18 -0.15 19 0.49 2 -0.57 20 0.18 21 0.13 22 0.06 23 -0.15 24 -0.15 25 0.06 26 0.15 27 0.15 3 -0.57 34 0.15 35 0.15 4 -0.52 5 -0.52 6 -0.31 7 0.44 8 -0.34 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 3 7 8 14 cation 3 7 9 15 cation 5 7 8 9 14 15 rings 6 1 6 7 11 12 14 rings 6 13 17 18 21 23 24 rings 25 0 0 0 0 0 0 0 1 2