6921599 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 8 8 8 7 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 4 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 7 30 13 32 15 33 5 6 16 17 9 10 18 7 19 20 8 21 11 12 22 23 24 25 26 27 13 28 14 29 15 15 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 7 1 6 8 21 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 0.4165 -2.536 -3.8073 2.2952 3.4924 1.9403 0.7387 -0.4796 3.7723 3.2186 -0.9476 -1.1004 -2.0709 -2.2235 -2.7088 1.4973 2.4592 4.3346 2.8108 1.7365 0.9861 4.6648 2.9349 3.9472 3.9958 2.2548 3.2375 -0.4699 -0.7314 1.2091 -2.7159 -3.0625 -4.2272 -2.9529 1.0944 1.4852 0.0342 0.8094 -1.087 -1.8425 -0.95 1.8768 1.4043 -0.3354 -0.7662 0.4882 0.0572 0.6842 0.6779 -0.3427 0.1096 -1.7499 -0.7004 -2.2474 2.4532 2.5772 1.4274 2.1327 1.9243 0.6467 -0.491 -1.2486 -3.5133 0.2062 1.8736 1.5613 -0.6725 -1.9514 0.4887 0.508 0.0823 -0.401 0.1639 0.2476 1.1278 -1.2897 -0.9011 1.4714 -0.8239 1.5486 0.4011 0.6011 1.4522 0.0382 -0.4666 -1.4024 1.1528 0.862 1.221 2.1114 -1.5481 -1.3267 -2.079 -1.8641 2.3717 -0.7316 2.5058 -1.7105 -0.3832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00699D7F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.3062 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 15051720998025816745 11127187 94 12823303415511950377 11132069 177 18041005054950585409 11221954 11 17825371990885436181 11725454 13 17098579493624922863 12173636 292 18201443613773792857 12363563 72 9078845052047695600 12633257 1 17022621991883735440 12824470 246 12902986196172539145 13764800 53 18262249905356519664 15276787 5 16371549433097149656 15342168 16 18410020952452083461 15775835 57 18059856160059895688 16945 1 18050842226333520287 1813 80 16982386235933856710 18186145 218 18272371975405940916 18219364 16 18338796831246222136 19107657 9 18409455812307882404 19765921 60 17917703604365828018 19786989 88 18338511933243736887 20645476 183 17202761497590916143 20871999 31 15410601627850065941 21296965 12 18260826029177005382 21296965 67 8430317913512617858 21524375 3 18335979848180472050 21639500 275 18342171107803740934 21731516 1 8574438646765558850 21947302 44 18189621544419151115 23175994 123 17903088728759820438 23557571 272 17823159898518811603 25 1 18343305847016821514 27216 239 18118404175123678584 3082319 5 15338847473288451888 4072396 5 14996571638645936489 4463277 69 10806491257608053749 81228 2 17762060239216595578 90316 7 16081092588711857701 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.1 6.28 2.14 1.51 3.23 1.13 0.1 -5.05 -0.61 0.66 0.28 -0.48 -0.42 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 579.841 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 17 15 20 14 4 10 19 13 8 12 2 16 6 21 3 18 7 22 5 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.08 16 0.45 17 0.45 2 -0.53 28 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.45 33 0.45 4 -0.91 5 0.5 6 0.5 7 0.42 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 5 9 10 hydrophobe 6 8 11 12 13 14 15 rings 15 1 1 0 0 0 0 0 1 10