53599099 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 42 9 8 7 7 7 7 6 6 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 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 20 21 22 22 23 23 24 24 25 20 18 7 9 12 7 11 10 18 33 13 15 36 8 10 26 27 11 14 28 29 17 30 31 32 18 19 20 34 16 22 19 23 21 35 37 21 38 24 39 25 40 25 41 42 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 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 42 -4.5055 1.8595 -2.2136 -3.3856 0.4031 3.6534 -2.4372 -1.6586 -3.0749 -0.5908 -3.7957 -1.2438 2.4694 -3.2794 4.2687 3.442 -4.783 1.5949 2.3106 -4.2658 -5.0055 5.4816 3.8434 5.8589 5.0539 -2.3698 -1.202 -0.0917 -1.0433 -1.2899 -0.2466 -1.4746 0.2041 -2.7108 -5.3629 4.0249 1.481 -5.7656 6.1089 3.2257 6.7953 5.3685 -3.7027 3.1405 0.5953 1.4726 2.1129 0.9333 1.6894 2.9714 -0.3933 3.1622 0.1788 0.4944 1.023 -1.699 -0.2677 -0.9606 -0.5823 2.1504 -0.1341 -2.4421 -1.8956 -0.788 -2.2355 -2.0544 -2.7689 3.8045 3.0349 4.1266 3.1599 -0.4917 0.6452 1.253 1.2988 -2.1321 -0.1668 1.6437 -0.3849 -2.4981 -0.2326 -2.8031 -2.4877 -3.7519 -0.6639 -0.6851 -0.8867 0.7855 0.798 -0.565 -0.0979 -0.2631 -0.4853 0.8113 0.5593 -1.9539 0.1166 -0.9327 -0.2918 0.5952 1.2076 0.0427 0.8438 -0.2762 0.7752 -0.757 1.0412 -0.3014 0.5838 -0.2017 -1.2563 0.669 1.8091 -2.4193 -1.5405 -2.706 1.3697 -1.7472 2.0254 -1.1807 1.4908 1.2657 -1.4461 1.7312 -0.6437 0.9242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0331DB7B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.5356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.87 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 10665232527414706134 10622 236 17897714380389966138 10928967 22 18410858775843661458 11315621 246 18048890593948326182 12107183 9 18270977782215265881 12174731 88 17540242156347286522 12633257 1 18201450185527553267 12760667 363 18342171138237686357 13103583 49 18130802139394476857 13533116 47 18051973912220738995 13690498 29 18041282075687709309 13726171 33 17844557485897237632 13911852 28 18339641269556972071 14251764 30 18262246624381716755 14279260 333 18044371635487295994 14341114 176 18411985775382814463 14480069 147 17895202047453676754 14767858 380 18115325461689436756 14866123 147 18341615855196767849 14950920 106 17489588986804597563 15352361 1 18410855464433698218 15537594 2 18338529632656004345 16110190 28 18273216395803832736 16991981 162 16300054715576401989 17492 89 18410290345521772818 17780758 139 17917712353208864009 17909252 39 18412829080017748146 19319366 153 17763466510082720228 20291156 8 18411134731882114896 20775530 9 18260260863041564883 21054139 6 18187088309338690554 221357 26 18261110781187629730 22950370 63 18411706499387180872 23379529 103 18341619200385492910 235170 7 15936405624329809250 23559900 14 18336817684868259189 2838139 119 9295297122698902672 3246872 21 18410289199024968242 329604 57 18334018263986806694 3737641 26 18336830917213903833 44062 13 18334853862316209269 44880168 125 17346606240108510638 463206 1 18336833090446549411 484985 159 18339359644108609017 5104073 3 18202280278109868128 5486654 36 18409454669830595217 56633871 153 18343306976889119731 6431902 208 18408882919531648466 7970288 3 18411418384655333294 88748 71 18408888464212692577 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.42 13.35 4.04 1.18 7.28 0.4 -0.19 -13.09 0.71 -1.6 0.12 -0.46 -0.07 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.541 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 18 47 38 14 8 3 35 30 9 19 45 44 7 17 25 39 24 28 10 15 23 26 42 46 32 20 13 21 22 37 4 5 40 1 12 33 41 27 36 16 31 29 6 11 34 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.19 10 0.3 11 0.23 12 0.26 13 -0.24 14 -0.15 15 -0.15 17 -0.15 18 0.71 19 -0.15 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.05 33 0.37 34 0.15 35 0.15 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.73 6 0.03 7 0.01 8 0.18 9 -0.15 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 9 1 2 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 7 cation 5 3 4 7 9 11 rings 5 6 13 15 16 19 rings 6 15 16 22 23 24 25 rings 6 9 11 14 17 20 21 rings 25 0 0 0 0 0 0 0 1 22