24982399 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 16 9 8 8 8 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 24 24 24 25 25 25 26 26 26 28 28 28 29 29 29 31 31 32 32 33 33 34 34 35 35 4 5 10 20 36 23 26 23 27 30 15 16 17 24 25 27 28 29 30 31 61 14 15 37 38 16 39 40 41 42 43 44 18 19 21 23 22 45 21 22 46 47 48 49 50 51 52 53 27 54 55 30 56 57 58 59 60 32 33 34 62 35 63 36 64 36 65 2 2 1 1 1 1 1 2 2 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 3.7389 4.4057 -2.3157 4.585 3.547 -1.5022 -5.5142 -1.8606 -1.5711 4.335 -3.9119 -0.3315 -3.3577 -3.7567 -2.191 -2.4154 -0.3407 -0.2139 0.787 2.1682 1.0405 2.0414 -1.3944 4.8817 3.545 -3.4866 -4.3953 -2.6022 -4.754 -1.5756 0.8774 2.0412 0.9055 3.233 2.0973 3.2611 -4.1754 -3.0157 -4.3594 -4.3321 -1.5087 -2.5559 -2.5438 -1.991 0.7088 1.1288 2.907 5.5841 4.0766 5.4361 3.1735 4.1877 2.7047 -3.2515 -4.0222 -2.6716 -2.2735 -4.2176 -4.9769 -5.6955 -0.2655 2.0336 0.0481 4.1397 2.1212 0.8142 -2.9265 0.5245 0.3227 -0.0334 2.1467 -0.3036 -1.8549 2.0919 2.3538 -1.953 -2.7253 2.2281 2.9273 1.343 3.1991 1.7917 1.47 1.8127 1.1903 1.1695 1.5118 1.4381 3.2625 3.0887 0.4012 -0.6462 -2.3988 -2.9977 -2.2847 -2.7771 -3.2507 -2.3536 -3.3009 -2.404 -2.8777 1.6545 2.9667 2.2519 3.8412 1.1639 0.3801 3.2791 4.1427 2.0691 0.9216 1.5403 2.7293 3.6895 4.0778 2.4044 3.8188 3.6158 0.1256 1.358 -3.4401 -1.7936 -3.484 -3.7328 -2.5973 -3.0515 -3.5822 -1.9718 -3.668 -2.0726 -0.814 2.0635 -0.9124 0.2681 -1.9857 -2.3289 -0.6883 0.7464 1.455 -1.3312 -1.01 -0.8101 2.9782 1.6903 2.5453 1.0131 0.9113 -0.4401 1.7319 -0.1502 -0.9709 1.2012 -1.3401 -0.2916 -2.3516 -1.6909 -1.0826 -1.4787 -0.4403 -0.3664 -0.0764 -0.6822 1.2523 0.0408 1.9755 1.3697 3.4233 3.7133 1.0709 1.8622 3.3823 2.1729 -0.0678 1.3759 2.7854 -2.0256 1.857 0.3545 0.3125 -0.7672 -3.1193 -2.8538 -1.8912 -2.7244 -1.699 -1.8131 -2.3277 0.3796 -1.2194 -0.056 -1.772 -1.7173 1.7884 -0.4309 3.0095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D337F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18268443480706016308 1100329 8 17840311017001632775 12035759 4 18413390946874538802 12156800 1 17632303328262910307 12422481 6 17831814163025548074 12788726 201 18059580242681136969 133893 2 18260832544605346712 13583140 156 17171245001354963795 14028597 1 18198922464267015139 140371 6 18270391669039486751 15001296 14 18412549794930818003 20905425 154 18337941359470463446 460360 51 18338517413611197225 469060 322 17605855826145176579 513532 50 17416106498727703327 5265222 85 17757548929774802100 5895379 119 18059013848317295190 6287921 2 17554330207091150106 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.3 9.35 5.4 2.49 0.48 1.95 0.68 -0.61 -1.78 -1.82 0.95 0.49 -1.25 -4.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1424.049 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 145 128 65 23 2 168 68 94 130 144 28 25 26 133 139 148 32 69 112 107 108 118 35 80 70 151 152 150 153 165 34 83 84 110 115 161 177 66 121 20 101 117 11 167 60 163 93 169 175 158 57 91 98 86 62 116 3 140 71 162 24 135 75 155 176 38 88 10 79 134 21 111 27 170 164 48 55 90 40 46 54 120 56 171 72 36 5 33 97 100 123 51 63 73 138 125 142 127 85 129 49 136 37 89 143 18 50 39 96 31 95 22 109 114 81 157 126 43 64 82 172 154 74 30 104 15 178 8 131 166 122 159 16 132 137 67 13 105 99 59 87 106 76 146 52 147 119 92 179 141 174 102 113 14 41 61 9 173 103 42 58 77 12 53 17 160 47 45 19 4 156 44 7 124 149 78 6 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.45 10 -0.85 11 -0.66 12 -0.55 15 0.37 16 0.37 17 0.1 18 0.09 19 -0.15 2 -0.19 20 -0.01 21 -0.15 22 -0.15 23 0.63 24 0.36 25 0.36 26 0.34 27 0.57 28 0.36 29 0.3 3 -0.43 30 0.57 31 0.12 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.65 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.57 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 -0.57 9 -0.84 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 12 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 9 13 14 15 16 rings 6 17 18 19 20 21 22 rings 6 31 32 33 34 35 36 rings 36 0 0 0 0 0 0 0 1 2