70681642 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 13 13 14 14 15 16 17 18 19 20 20 20 7 12 9 19 14 20 12 18 32 17 9 21 22 10 11 12 13 15 23 16 24 17 25 15 16 26 27 18 19 28 29 30 31 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 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 0.118 2.4823 -5.6166 -1.0565 5.4852 5.4167 1.3455 -2.2268 2.4881 -3.4931 -2.0996 -1.0144 3.4344 -4.5049 -4.6321 -3.2386 4.5319 4.4998 3.4947 -5.4139 1.4066 1.386 -3.6137 -1.1331 3.4322 -5.6159 -3.0683 3.3735 -6.4033 -4.9235 -4.882 6.0974 -0.993 0.1961 1.4827 -2.9694 2.158 0.2274 -1.6966 -0.8998 -0.7341 -1.4848 0.4858 -1.7521 -0.7693 0.7015 -0.6841 1.2865 0.224 1.2056 1.1241 2.8916 -2.4148 -2.2547 -2.5621 0.9816 -1.4995 -1.1453 2.3551 1.7873 3.3573 3.2906 3.1589 2.0182 -0.1062 -1.1716 0.2068 -0.2239 -0.4329 1.6195 -0.187 -0.0441 -0.1432 -0.0576 0.0538 -0.1352 0.807 0.1244 0.0267 0.1381 0.7721 -0.3362 -1.215 0.3044 0.6398 -1.1305 -0.1333 0.0674 1.6075 0.0157 0.2119 -2.0599 0.3609 -0.59 1.2238 0.3102 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436842A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.4882 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17619068773615779551 10498660 4 18130794446781060369 11128504 68 13110966444053872930 12107183 9 18191013522436188602 12236239 1 18187080693934120930 12390115 104 18200891603682355875 12403259 118 18333450958619951763 12596602 18 17458061607553741297 12633257 1 15719683142114957782 12788726 201 17829046851004277826 13785724 45 17760079619443740002 14123256 34 7853565855131633577 1420 369 8358251540772364541 14341114 328 17967812764596314178 15188451 53 14996577243456575313 15196674 1 18410577275302245239 15238133 3 18411978075176593360 17810953 82 18337393721090899396 17834072 32 18410859862570042485 193927 3 11241975862733157531 20645477 70 16056616352134834382 20715895 44 18119806915938317037 21065198 48 18187359978303742658 23016692 55 8646485249781716515 235170 7 15698007314156272341 23559900 14 18270690748933929366 245318 6 17389120124138235236 270888 7 18411420600647279661 2748736 6 18338790105728720293 2838139 119 18131339804574875769 2916195 48 18060127765064350651 341906 21 18272366499222346994 3472631 163 18341897410902137933 3680242 22 18336830779701162840 38570 142 16952281895865384740 465052 167 8070018986903623873 474 4 17676770984747260582 5104073 3 18040715887376341866 633830 44 18340204086045024543 636775 72 17906736157360347028 7064713 232 18408885126770175501 76465 3 9223229633072252903 7808743 9 18411418457458131266 7970288 3 9079117743405361856 960060 61 12535343502251610690 9981440 41 18408606946640426003 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.37 14.09 2.56 0.92 1.27 0.19 0.07 10.16 2.16 -2.14 -0.16 1.27 0.14 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 802.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 41 36 34 45 47 43 57 19 27 14 58 9 63 39 31 21 51 48 8 64 46 53 60 59 62 40 12 23 49 52 54 44 28 16 6 33 26 20 37 13 29 56 22 32 42 11 2 61 55 38 17 18 3 4 5 50 15 35 25 7 30 24 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.43 10 -0.15 11 -0.15 12 0.63 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 0.54 18 0.09 19 -0.07 2 -0.15 20 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 32 0.45 4 -0.57 5 -0.53 6 -0.57 7 0.42 8 0.09 9 -0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 2 9 13 17 18 19 rings 6 8 10 11 14 15 16 rings 20 0 0 0 0 0 0 0 1 2