83686 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 23 23 15 16 16 18 12 35 13 36 14 37 17 39 19 40 20 41 21 42 22 23 45 13 14 24 15 25 16 26 17 27 28 29 30 19 31 32 20 33 21 34 22 38 23 43 44 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 1 1 1 1 1 1 1 1 1 12 3 13 14 24 1 1 13 4 12 15 25 1 1 14 5 16 12 26 2 1 15 1 13 17 27 1 1 16 1 14 2 28 2 1 19 7 20 18 33 2 1 20 8 21 19 34 2 1 21 9 20 22 38 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 -2.3875 -1.1482 -5.4226 -4.3967 -3.391 -1.5364 0.848 2.8315 3.8807 6.0405 6.4623 -4.085 -4.1048 -3.5601 -2.7592 -2.2424 -2.8058 0.0649 1.1894 2.5456 3.7327 5.0728 5.1711 -3.4975 -4.9102 -4.3127 -1.9728 -2.0129 -3.046 -3.5424 0.2765 -0.0322 1.2386 2.4487 -5.9673 -5.2507 -3.0548 3.5316 -1.589 0.8039 2.2872 3.9949 4.9884 4.4404 6.5774 0.7356 -1.0606 -1.1757 1.3185 -2.7311 3.2751 -0.4369 -0.616 -2.0463 -0.7142 1.9162 -0.722 0.8053 -1.3281 1.3498 -0.6831 2.8555 -0.4468 -0.873 -0.2742 -0.6319 -0.0148 1.4985 -1.0625 1.1282 -1.18 1.158 -1.0492 3.4026 3.1016 -0.7654 0.6439 -1.9674 0.8188 -0.8915 0.9442 -3.0885 -0.3283 4.234 0.5346 -0.0505 -2.3353 1.8486 1.9401 1.6673 1.2374 0.3109 -0.8085 -1.7978 0.5434 0.709 -1.5248 1.5606 -0.7035 0.0007 0.0638 -0.5881 -0.5001 0.7119 -0.0019 1.1444 0.2436 0.735 -0.2094 0.2074 -0.6997 -0.3027 -0.3313 -1.4486 0.1718 1.497 -0.7439 2.153 -0.673 1.0156 1.7611 0.7094 -0.2297 0.1773 -0.0548 -2.0743 1.383 -1.7326 0.8615 -1.516 2.1338 0.2182 -1.3504 0.3499 0.9968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000146E600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.4559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 101.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18040155102065240605 10366900 7 18131059412219840291 10498660 4 18335138665792217632 10937287 8 17547573678496182617 11089746 13 17894627033437734406 11128504 68 15195287560312537360 11315181 36 17822296803239074102 12107183 9 17686616845207504714 12596602 18 17749387113686218848 12670546 56 18186801353477041650 13583140 156 18060133232885252854 14142880 1 17751084618222601941 14251718 22 18411699915365995782 14251758 9 14851882526653165898 14251764 38 18335427884869919388 14251764 75 17477772277965819001 14573314 32 18410579448830283134 14739800 52 18335686274829593504 15348495 7 11025806435416087366 15537594 2 12607410970577893812 15961568 22 18336269028745685220 16994733 274 15937238995037495797 17834072 33 18411982481591421358 17844677 252 18411709759863418582 1813 80 14189578542024549320 19489759 90 18113056043017744650 200 152 16988840562556790267 20300324 65 18411982434256973761 20511986 3 17458608017456158442 21315763 129 18410576189392931112 21403212 168 10737549606829870175 21623110 236 18336275629414157909 23402539 116 18412543198013954399 235170 7 17775016656483144364 23557571 272 18273220772565352849 23559900 14 18411974754523094016 300161 21 17312812797072469427 34797466 226 18201449107480095934 441001 317 18335422356971975040 445580 37 18262249897542097356 5104073 3 18114186298401110922 5283173 99 18259980453164178180 531348 171 18058449807347274646 90127 26 18338812126051822986 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 13.85 2.57 1.17 15.9 1.6 -0.09 1.47 -2.71 -1.81 0.33 -0.69 -0.02 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 815.2 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 122 124 135 126 113 13 26 93 5 110 179 23 127 108 129 20 40 125 181 121 7 33 50 177 120 97 53 28 45 118 139 67 64 14 176 94 114 116 169 134 77 157 10 83 38 31 46 30 63 148 2 80 131 9 34 119 175 96 62 68 133 159 143 105 174 183 8 158 91 123 138 140 60 90 163 49 72 22 36 44 136 166 12 162 76 109 115 92 66 55 137 25 145 130 35 149 3 101 167 69 111 141 11 54 155 112 117 4 48 168 75 87 156 172 15 150 180 52 17 85 82 151 88 106 132 107 95 21 71 160 74 78 79 16 43 39 86 56 24 173 165 6 142 57 184 98 182 65 104 59 18 42 102 70 154 171 89 161 27 170 99 164 73 47 100 41 103 84 128 144 19 153 32 29 58 146 152 178 61 37 51 147 81 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.57 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.34 22 0.45 23 0.34 3 -0.68 35 0.4 36 0.4 37 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 23 8 8 0 0 0 0 0 1 10