60564578 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 16 8 8 8 8 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 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 23 23 24 24 24 7 9 10 19 12 16 23 24 19 8 9 8 14 15 10 25 26 13 17 19 13 18 27 20 28 21 29 23 30 31 22 32 22 33 21 34 35 36 37 38 39 40 41 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 29 30 31 32 33 34 35 36 37 38 39 40 41 -3.6212 -0.7558 5.1024 7.8136 0.8545 -3.9415 -5.1 -5.089 -3.1077 -1.7818 1.4876 3.7666 2.8566 -6.1911 -6.2112 5.5632 1.0285 3.3074 0.5189 -7.2889 -7.301 1.9384 6.9894 9.1619 -1.6307 -1.7211 3.1914 -6.1887 -6.2312 4.9579 5.5292 -0.0278 4.0115 -8.1439 -8.1636 1.5816 7.3512 7.0305 9.23 9.5751 9.7478 0.2747 0.6752 -0.5175 0.1864 2.3196 0.9511 -0.1784 0.2721 1.0106 1.6641 0.0219 -0.7722 0.2835 -0.882 0.0079 0.6738 -1.2954 -2.0894 1.1455 -1.1302 -0.692 -2.3509 0.4636 -0.0418 2.2992 2.2986 1.3165 -1.2272 0.3455 0.9293 1.4902 -1.5453 -2.9158 -1.6732 -0.8944 -3.3768 1.3624 -0.3883 -0.9097 0.8433 -0.2445 -1.5507 0.0168 0.2996 0.3185 0.0606 0.9175 -0.7886 0.5349 -0.0946 -0.0464 0.1284 0.244 0.185 -1.3235 1.3498 -0.3365 0.1306 0.2462 0.0658 -0.4958 0.8239 0.1893 -0.8073 -0.0671 -0.928 0.8463 0.2116 -2.3529 2.3821 -1.2151 0.3939 0.0876 0.2918 -0.8901 1.4528 0.1908 -1.3187 -1.496 -0.7301 -0.5605 0.8334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C246200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.9607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17989208148391961318 10670039 82 11241962695007422463 10674148 151 16128655254707289238 10835480 77 18041553625380322229 11315181 36 18202283598631121409 11724838 91 18260830397949821798 12236239 1 17918276441739990489 12516196 113 18343863316217790721 12596602 18 17131829898212991955 14123256 10 18408886239551417558 14251764 18 18412542107087278770 14251764 46 18410012139009906186 1454969 45 18408324393330913764 14767858 380 18408889546776774452 14849402 71 17774435122180678504 15461852 350 14490480793548706202 15537594 2 18272927220167239919 15728490 51 18343301500220280951 21049683 271 18334017232599382124 21095086 128 17489588957066860710 21150785 3 17094959956954180389 21267235 1 18343865528146969021 21344244 181 17632308848150929158 21365058 27 17346881147927355214 21521721 280 18343021138114633016 21623969 137 18334298656405171915 21774942 28 13335002877379418151 22224240 67 18409165524321764706 23035841 295 17704353268821785806 23522609 53 18126876895774441561 23559900 14 17676769877078559201 23569917 315 18336268934631223778 28498 318 10231762184778625464 3009799 131 14273455881312472924 314194 84 18411418393476954451 335352 9 18335707153203266796 351380 3 18201997720938281959 4325135 7 18333731321057656270 46194498 28 17530683229750784669 5104073 3 18197772207009748137 5207 217 18259705601543593070 5758199 1 18272370875963008570 59682541 35 18410291441339853072 9862886 166 17385730218304631291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469.3 24.39 1.73 1.04 18.79 0.34 0.17 3.37 0.65 0.55 -0.09 -1.75 0.02 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 992.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 103 93 119 60 76 69 107 113 23 96 35 116 114 18 11 55 59 86 15 34 79 12 101 32 28 37 95 9 10 31 110 38 68 106 58 118 83 85 19 33 94 50 26 105 25 6 74 111 78 47 91 43 29 67 112 90 48 16 108 27 77 62 104 65 22 99 109 44 42 49 84 51 30 73 97 8 71 13 46 24 115 40 54 61 56 3 52 82 88 70 53 80 57 98 20 4 17 41 21 63 87 45 102 75 92 14 7 100 36 89 5 39 81 66 117 64 1 72 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.46 11 0.09 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 -0.15 18 -0.15 19 0.63 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.56 5 -0.57 6 -0.57 7 0.04 8 0.23 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 7 8 9 rings 6 11 12 13 17 18 22 rings 6 7 8 14 15 20 21 rings 24 0 0 0 0 0 0 0 1 1