49865743 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 39 40 41 8 8 7 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 12 14 7 8 31 5 6 21 22 7 23 24 9 25 26 27 28 10 12 15 29 30 14 16 12 13 17 14 18 32 33 34 35 36 37 19 38 20 39 20 40 41 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 39 40 41 0.9039 1.955 -1.1949 -4.0944 -3.4379 -5.5742 -1.9766 0.041 -6.2882 0.3163 2.5131 1.1369 2.789 1.7079 -5.7341 -0.7125 3.5515 4.1032 4.8596 5.1353 -4.0046 -3.5673 -3.5086 -3.9887 -6.0878 -5.6703 -1.5804 -1.9212 -6.2339 -7.3503 -1.295 -5.7227 -4.7178 -6.358 -0.6558 -0.55 -1.7317 3.3627 4.3439 5.6631 6.1538 -2.4206 2.7872 -0.821 -0.1059 -1.1054 -0.4355 -0.7716 -0.2452 0.5508 1.0673 -0.7209 -1.221 0.6362 1.5911 0.5637 2.1283 -1.6209 1.0996 -1.1576 0.2013 0.9081 -0.1229 -2.1148 -1.1189 -0.4336 -1.4498 -1.5065 0.2019 1.5618 0.2813 -1.6874 -0.4437 0.9669 1.196 2.4356 3.0115 1.7993 -2.6859 2.155 -1.857 0.562 0.1709 -0.3262 -0.3535 -0.3114 -1.2703 -0.0987 -1.559 -0.2363 0.8283 -0.3599 0.2037 0.0553 0.0741 -0.2127 2.2446 -0.6517 0.4772 0.2171 0.6192 0.4893 -0.7184 0.6481 -0.8457 -2.2187 -1.068 0.3078 -2.2701 -2.0562 0.408 0.87 0.1712 2.6725 2.2762 2.8847 -1.7006 -0.0237 -0.4359 0.5832 0.1203 0.8312 0.5999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F8E40F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.2991 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18411702097288360495 10688039 33 17894909603378515661 10906281 52 18339366396039785060 10967382 1 18336252553318845212 11089746 13 17346589790573221657 11796584 16 15769780178043535414 12035758 1 17895188943597724352 12236239 1 18060136561505720439 12596602 18 18344149207217369587 12633257 1 18334297582921817307 13140716 1 17974837678152692416 14251764 18 18272088323213049127 14341114 176 18333734611202993279 14739800 52 17130131242346831865 15048467 5 17489864951296101306 15081414 286 18410288125509367572 15142383 8 18114738236016498549 15196674 1 18336535032975226268 15475509 8 18058469667745218516 15527383 91 18334575746241047645 1601671 61 18059853965204818639 16945 1 18263918999126708060 18785283 64 17605002592047652093 20739085 24 18261117408501658501 21267235 1 18335981970521979194 2334 1 17398665092479939636 2748010 2 17614838944051129644 33382 64 16081363003862736826 350125 39 18410007741259534892 4340502 62 16226041206928368570 465052 167 17748828505686218810 5104073 3 18339350993464389187 7495541 125 16008753528054895551 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 13.04 2.1 1.21 15.41 0.61 -0.31 -0.33 -5.89 -1.57 0.25 2.03 0 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 825.126 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 44 41 26 14 10 49 9 47 29 1 24 25 40 11 15 39 12 48 19 23 42 32 4 21 17 28 13 27 22 37 3 35 18 6 7 36 16 33 45 31 46 8 5 20 43 30 34 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 -0.12 11 0.09 12 0.47 13 0.09 14 0.47 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.87 31 0.4 38 0.15 39 0.15 40 0.15 41 0.15 7 0.37 8 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 4 4 5 6 9 hydrophobe 6 11 13 17 18 19 20 rings 6 8 10 11 12 13 14 rings 20 0 0 0 0 0 0 0 1 21