68408151 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 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 8 5 8 10 6 9 22 38 39 9 12 7 8 11 23 24 13 16 25 26 17 18 14 27 15 28 15 29 30 22 31 19 32 20 33 21 34 21 35 36 37 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 16 10 31 22 4 37 3 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 -0.4749 1.2664 -0.154 4.3045 1.783 -0.6245 -1.9221 0.0684 1.0549 1.9985 -3.0392 2.9889 1.5394 3.4609 2.7364 3.1447 -3.7509 -3.3671 -4.7909 -4.407 -5.1189 3.3037 -1.8017 -2.1591 2.3327 1.3221 3.5921 0.9802 4.3936 3.1013 3.9027 -3.5066 -2.8291 -5.3452 -4.6637 -5.9289 2.5813 4.3028 5.0472 -1.9104 -0.4571 1.4705 -3.7842 0.8628 0.2726 -0.0841 -0.8129 1.794 -1.4511 -0.1373 1.2606 3.1024 2.566 3.4876 -1.956 -1.3221 0.9982 -1.3714 0.949 -0.2358 -3.2409 -1.0357 0.6672 -1.0261 -2.2734 0.5915 3.8314 2.8622 4.5037 -1.2489 -2.2148 1.9319 -2.2939 1.8336 -0.274 -3.9899 -4.778 -3.197 -0.1486 0.4259 -1.0796 -0.6921 0.3 -0.9664 -1.6366 -0.1838 -0.4526 1.2013 -0.6393 0.9 -0.594 0.752 0.0052 0.3882 -0.4516 0.1014 0.4768 1.0297 1.2174 0.0465 -2.167 -2.4 2.1535 1.4644 1.5047 -1.1762 1.2234 -0.1106 0.0616 -1.0211 -0.0378 0.623 1.6052 1.9399 0.3525 -0.8844 -1.0501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0413D35700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.8898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 18040149625998276355 11809386 21 17257655517921290086 12107183 9 18126294034736861617 12390115 104 17615418386104857692 12553582 1 18120079590057546258 12788726 201 16967146944320779459 12892183 10 18339365266299998777 13009979 54 17916591929432686147 13140716 1 17973432501923519280 13533116 47 18341326786691516731 14251764 30 18194126217947432414 14341114 176 18339649953854010491 14341114 328 18198633331432408185 14739800 52 17489016166995452129 14955137 171 18268158551921653654 15475509 84 18129385891140892513 15527383 91 18337676300195841523 15806764 133 18189325788718301615 15842332 3 17773860056049986199 17492 89 18411139151983919235 1813 80 18056488257381524374 18785283 64 18335136535941853096 20028762 73 17691406729642668287 20603629 256 18410580595427905953 20645477 70 18190716752837927975 20739085 24 18339647745850527280 21041028 32 18198060283372602720 21049683 271 18335431153792965358 21065198 48 18342741845207830481 21365058 27 18048891968037323172 22182313 1 18042665265679029676 22849341 161 18126584335227748090 22950370 63 18265904548963961710 23559900 14 18409724033215717819 23566358 27 18411139164272345438 2748010 2 17975379492313847164 3117164 225 18267872688084407241 3421961 26 18410573955387600890 3633792 109 18336811066893134911 392239 28 17763757876895744371 4409770 3 17324923655712086700 458136 41 18264209278180097452 474 4 18192991749606844237 5104073 3 18339377318415848179 59444896 2 17546500684122943388 6049 1 17895182269303020405 621550 5 17896889750631168222 633830 44 18126852835124660116 6442390 28 17906174310384098608 7097593 13 18413102883760504223 7364860 26 18338227262969321326 79837 15 17833260201341979458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.94 9.3 4.02 1.17 9.37 1.07 -0.06 2.58 2.81 -7.65 -0.32 0.52 -0.07 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 936.257 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 21 19 36 20 52 51 49 40 27 37 45 10 55 41 28 47 39 46 31 54 48 57 14 15 35 56 38 12 24 7 25 6 50 43 53 5 30 44 4 23 29 22 13 18 42 26 16 17 34 11 33 2 9 8 32 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.44 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.05 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.9 5 0.12 6 0.39 7 0.2 8 0.63 9 0.18 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 7 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 11 17 18 19 20 21 rings 6 2 3 5 6 8 9 rings 6 5 9 12 13 14 15 rings 22 0 0 0 1 0 1 0 1 4