69408923 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 51 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 3 7 13 7 16 4 10 20 5 21 22 6 23 24 9 25 26 8 12 15 27 11 28 29 30 31 32 14 33 34 18 35 36 16 37 17 38 39 40 41 42 43 19 44 45 46 47 48 49 50 51 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 3 1 4 10 20 3 1 8 7 12 15 27 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 40 41 42 43 44 45 46 47 48 49 50 51 -1.981 -3.1228 -1.4784 -0.016 0.9668 2.4122 -2.909 -3.5634 3.3909 -2.396 4.8564 -5.0173 -1.5775 5.838 -2.7318 -2.2958 7.301 -5.9625 8.286 -1.5233 0.077 0.2699 0.8609 0.749 2.6606 2.5189 -3.6531 3.1444 3.2653 -3.4365 -2.0852 -2.3722 5.0922 4.9948 -5.0205 -5.4032 -0.8544 5.5991 5.7041 -2.6603 -3.1926 -1.7117 -2.2624 7.4489 7.531 -5.9759 -6.9816 -5.6788 8.1932 9.3129 8.1099 -0.417 1.3032 -1.4633 -1.8846 -0.7096 -1.1855 0.5572 0.7102 -0.0098 -2.6922 -0.4333 1.2703 -0.2837 0.7357 1.5956 0.7842 0.3121 0.3549 1.4558 -0.9875 -2.3845 -2.6281 -0.2076 0.036 -1.9 -1.7124 -0.2705 0.7003 0.5258 -2.418 -3.4152 -3.191 -1.1771 -0.9272 2.2638 1.3912 -0.9342 1.4883 1.2186 2.6211 1.6304 1.2153 1.2033 -0.1266 -0.4723 -0.649 0.753 0.2692 1.8908 1.0976 2.2463 -0.5133 -1.3314 0.4665 0.2084 0.2815 0.1127 -0.2703 1.0451 0.1569 0.4556 0.0145 0.9845 -1.812 0.1322 2.006 -2.296 -0.0222 0.2159 0.1652 1.4511 -0.7635 0.964 1.2511 -0.4889 0.9067 -0.8431 1.5272 -0.6422 1.1062 0.6564 1.2167 -0.5196 0.7856 -0.9551 0.5195 2.0041 -2.2824 -0.6292 1.1081 1.6262 2.9988 2.121 -3.291 -1.0162 0.7088 0.6523 0.2536 -0.837 1.1654 0.0428 -0.571 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423189B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.1718 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240202145292538500 106641 1 18041286530154078323 10730089 173 17346600750886877088 107951 10 16559029385241673919 12403259 118 16298671590030585695 14251752 14 16415482615356229180 14251764 18 18334010614708139962 14251764 75 17340425734529872232 15183329 4 14979963554051900126 15501527 16 18260827103546433910 15716309 27 11602539832459692864 15778101 99 18411422830236258410 17870717 6 13758352276017219508 18335252 98 17989211460308131975 200 152 8286193946692381471 20281389 69 18113896062134253168 20645477 56 18186235126242248270 21756936 100 18202563960335420691 22224240 67 18113340799739859899 23198884 109 17988927755942207438 27216 239 17386282099953127373 5104073 3 16516516695629958328 531348 171 16558477383718948038 59682541 35 18335433382960094251 59755656 520 18413105052355647854 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 381.05 17.52 1.96 1.52 41.83 0.91 0.68 -10.28 -2.13 -1.16 -0.59 -2.28 -0.6 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 729.878 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 62 46 4 69 36 75 24 64 123 98 33 23 125 55 16 95 18 119 74 44 63 88 82 84 47 113 11 110 61 20 56 60 35 120 29 100 78 25 37 77 70 52 38 80 90 42 5 65 76 28 30 14 3 58 51 27 57 49 106 9 112 101 2 59 97 48 118 127 126 21 17 99 15 86 40 54 45 121 53 111 117 103 26 32 104 115 13 109 68 10 128 72 31 8 96 116 114 7 81 102 89 19 105 50 93 34 85 22 124 12 94 73 79 39 108 87 6 83 41 67 91 66 43 71 92 107 122 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 0.05 13 -0.3 16 0.08 2 -0.57 3 0.26 37 0.15 43 0.15 7 0.01 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 15 hydrophobe 1 18 hydrophobe 1 19 hydrophobe 3 1 2 7 cation 5 1 2 7 13 16 rings 19 2 0 2 0 0 0 0 1 2