24818907 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 43 44 45 46 47 48 49 50 9 9 9 8 8 8 7 7 7 6 6 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 1 1 1 2 3 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 14 14 15 15 15 16 17 18 18 18 19 20 20 21 22 22 23 23 23 24 24 25 25 25 26 27 27 28 28 29 30 30 30 22 24 9 20 13 10 13 18 11 19 16 11 31 32 14 15 17 19 16 17 33 23 34 35 21 36 37 38 39 40 21 22 41 42 43 44 45 46 26 27 26 28 30 47 29 48 29 49 50 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 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 43 44 45 46 47 48 49 50 -8.2796 -6.4875 -6.6748 -2.9615 -0.425 3.368 3.0632 5.7111 0.9624 4.4393 5.3147 6.9034 2.6173 5.6655 7.7702 1.2504 6.4753 2.1799 6.4971 -0.9292 0.0965 -2.4236 6.9637 -4.312 -6.2873 -4.9031 -5.105 -7.0803 -6.4892 -6.9196 4.8491 4.4409 5.3269 8.4249 8.4405 6.7646 1.7622 1.3702 2.7418 6.7968 0.0164 -2.6623 -2.7949 6.3309 7.6371 6.3152 -4.2818 -4.7153 -8.1601 -7.1078 -2.1443 -2.9073 -2.9725 0.6406 1.4677 2.704 1.1305 0.4351 1.4403 1.1869 0.1612 -1.6681 1.9166 -0.9873 -2.6401 1.8304 -1.9143 0.214 -0.4892 1.8706 2.1144 1.9582 -3.6744 0.531 -0.8404 -0.7283 1.6782 0.3068 1.5661 -2.1864 2.1801 1.0817 -1.1718 -3.1556 -2.107 -2.8247 0.7373 -0.1501 -0.6578 -0.2411 2.45 2.5444 2.4615 -3.1939 -4.3686 -4.256 -1.6203 2.6872 0.2401 2.4588 -0.3152 -1.2693 0.8962 0.2793 1.6769 0.5441 -1.1578 0.2866 1.6035 -1.6462 -0.9766 0.2786 -0.0666 -1.668 0.9971 0.3586 -1.0212 -1.865 0.8828 0.4825 -0.3921 0.3807 1.7811 0.1508 -0.0824 0.0482 0.1231 -0.1102 -0.0074 -0.1925 -1.4265 -2.7376 -2.6818 0.2835 1.6831 -1.5389 -2.7299 -1.2298 -2.212 1.8965 -1.4156 -0.5155 1.2822 2.5348 2.2938 1.1174 0.0704 0.2007 -0.2111 -0.0284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB4DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.9547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 13046228226213867198 10209105 3 18266178526152139619 10693767 8 18114178623394707864 10883706 17 18261398896495243858 11386260 185 16153717548293415932 11478447 62 16951957355642948850 11719270 70 17917715673503290700 11991303 11 14851899083198503953 12013929 112 17458896047576395519 12120059 9 18058146454418587333 125118 31 9079118851754162108 12539765 74 8286206071306671464 12895837 130 8718826484156470601 1361 4 18337955713266425278 13782708 43 18411138056376621733 14251757 52 10159693599676618414 14951699 99 9223232940328933217 15183329 4 15791738464622081928 15188451 53 18340487751976859840 15230672 131 18410573951704595727 15352257 5 18342181098366890719 15510800 12 17846234232037495310 16990366 60 18342453781171136761 16994733 274 10087643684729051655 190975 80 17131828789599856132 20028762 73 18340773642069551614 2026 5 18411136927154092383 21521239 73 17821730541976793584 21585483 132 18040988510869281874 21781055 127 10519692369235497414 22864921 47 18342729711255956214 23522609 53 18122380988133174717 23569943 247 18261955124565923411 24771293 8 10879984766032575664 25025965 108 18059562634313198031 2747138 104 16988849345838711528 3383291 50 17775289378538662703 3504750 166 18120940495209891672 406291 66 18409446956233283930 4169191 19 10087638187408445243 42767 46 18187641393119536026 439807 62 18411143562988587591 444735 82 9439404640105612426 4756088 132 17478885443358095119 504579 68 17095798897981280061 5085150 59 18202284688935993671 5104073 3 14835833067186972045 5718773 13 18411136939405121004 5719381 36 18201432640512926975 59682541 35 17560793321966258552 59682541 52 15574709188814614064 6438161 24 18334854996493381216 96874 4 18261951843754480874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.01 27.5 3.63 1.45 11.78 2.61 -0.18 27.46 0.11 0.09 0.91 -2.49 0.28 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.994 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 48 136 108 110 10 55 64 42 121 91 114 39 37 106 46 137 18 27 71 125 107 70 115 103 93 68 101 75 13 20 126 80 83 119 63 120 65 116 133 129 128 118 21 123 111 74 122 113 53 14 60 58 31 49 3 109 25 36 127 29 15 86 90 143 67 69 38 124 105 23 117 85 54 11 61 138 131 112 62 130 12 34 95 51 99 9 92 104 73 82 56 44 84 79 134 24 72 94 7 52 81 98 26 132 78 32 8 33 43 97 50 77 40 88 4 5 19 102 16 141 100 28 76 140 22 35 144 17 142 96 47 6 45 135 57 66 41 89 30 2 87 59 139 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.34 10 0.44 11 0.17 12 -0.14 13 0.72 14 -0.15 15 0.14 16 0.2 17 -0.15 18 0.3 19 0.16 2 -0.34 20 -0.04 21 -0.15 22 0.46 24 0.08 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 33 0.15 36 0.15 4 -0.36 40 0.15 41 0.15 47 0.15 48 0.15 49 0.15 5 -0.02 50 0.15 6 -0.57 7 -0.66 8 -0.62 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 23 hydrophobe 1 4 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 5 9 16 20 21 rings 6 24 25 26 27 28 29 rings 6 8 11 12 14 17 19 rings 30 0 0 0 0 0 0 0 1 1