54693159 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 9 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 12 12 13 13 14 14 14 15 16 15 8 28 11 10 11 21 6 8 11 9 17 18 8 10 12 14 19 20 13 15 22 16 23 24 25 26 16 27 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 4.4615 -0.4677 -2.2944 -0.0431 -1.4892 -2.9122 0.9448 -0.4171 -3.7034 1.0879 -1.3239 2.1082 2.3442 -5.145 3.3658 3.4835 -3.3894 -2.9605 -3.2455 -3.7014 0.0959 2.0559 2.4441 -5.6463 -5.7005 -5.1953 4.4613 -1.3928 -1.3447 -2.2957 2.1287 1.8407 -0.1104 -0.5575 -0.3763 -0.9204 -0.4964 1.0125 1.3752 -1.1606 1.6024 -0.9278 -0.5742 0.8047 0.0736 -1.5704 -1.1541 0.5152 2.8431 -2.2413 2.6798 -0.271 -0.8866 -1.9539 1.2564 -2.5859 0.1489 -0.3401 -0.2818 -0.0157 -0.3337 -0.5353 -0.0824 -0.2581 0.7642 0.0482 -0.2134 -0.0565 0.2265 0.5442 0.1196 0.2654 -1.2967 -0.9494 1.5133 1.1852 0.0764 -0.1654 0.33 -0.174 1.4864 0.1662 0.4022 -0.3592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03428D2700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.2835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18339357586529097900 11132069 177 18272642484988357323 11471102 20 18411414046442296269 11543360 7 15502382243891407990 12032990 46 18408605855063883324 12236239 1 17775283911429941967 12251169 10 18272937154368351907 13140716 1 17906728459823261360 13221675 6 18410852191742601510 13760787 5 18410852204806715415 13862211 1 18411132545954894247 14115302 16 17313394473172868003 15196674 1 18410573972272096837 15309172 13 18343302578457343767 16945 1 18267294503443948380 17804303 29 18412266099498193964 17844478 74 18260547835681863989 200 152 18131339813781930565 20028762 73 18057045916305372647 20261772 1 18271528697174392399 20510252 161 18272931604928045824 20645477 70 18340476807793606631 21029758 27 18261117382541619268 21267235 1 18410580569985480702 23184049 59 18342181106651071355 2334 1 18411413994961061756 23402539 116 18342728633324308999 23463225 33 18410292518923125620 2748010 2 18339351968501060284 2871803 45 18259979371111675915 350125 39 18411141324709739656 465052 167 18335712688546166811 5104073 3 18339917113683735528 69090 78 18272364312741504519 7364860 26 18269834371531681792 8809292 202 18187650240345801675 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 305.28 7.68 2 0.71 3.53 0.36 -0.03 -2.29 -1.68 -0.27 0.13 0.3 -0.03 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 654.586 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.19 10 0.12 11 0.62 12 -0.15 13 -0.15 15 0.19 16 -0.15 2 -0.53 21 0.37 22 0.15 23 0.15 27 0.15 28 0.45 3 -0.57 4 -0.55 5 -0.12 6 0.14 7 0.03 8 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 14 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 6 4 5 7 8 10 11 rings 6 7 10 12 13 15 16 rings 16 0 0 0 0 0 0 0 1 12