16622 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 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 2 9 26 3 4 8 5 16 17 6 18 19 7 20 21 7 22 23 24 25 10 11 12 27 28 13 29 14 30 31 32 33 15 34 15 35 36 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 2 1 1 1 1 2 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 -0.9391 -0.5834 -1.2972 -1.1536 -2.826 -2.6826 -3.324 0.9508 -0.4359 1.5592 1.7167 -0.757 2.9473 3.1048 3.72 -0.9805 -1.0244 -0.8109 -0.7635 -3.192 -3.2459 -3.0019 -3.0409 -3.0961 -4.4141 -0.5797 -0.8964 0.65 1.0119 1.2629 -0.2924 -1.8379 -0.383 3.4274 3.707 4.8008 -1.2025 0.1493 0.3475 1.1987 0.3499 1.2142 1.3942 0.279 -2.2164 0.5497 0.1251 -3.6131 0.6673 0.2429 0.514 -0.3426 1.3422 2.2002 1.0358 -0.6426 0.5635 2.0279 0.2829 2.3975 1.3285 -1.3597 -2.1562 -2.172 0.6745 -0.091 -3.8079 -3.7584 -4.3617 0.8771 0.1223 0.6051 0.5861 0.1111 -1.2568 1.1079 -1.1682 1.1904 -0.1784 0.0326 -0.3267 -1.1892 1.1841 0.1638 -1.2603 1.1129 -0.1093 -2.0446 -1.6422 0.8117 2.1207 -0.8808 -2.1583 1.852 1.6453 -0.559 -0.0882 1.5265 -1.3154 -0.4559 -2.1159 2.1467 1.1364 0.2665 -0.5424 -2.2118 2.0087 -0.1648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000040EE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.4275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 16128647535854577344 12119455 92 17822565028257630989 12138202 97 18342179998444001190 12500047 106 18411978087897685342 12592029 89 17895747396857659987 12932764 1 17749674090452998196 13024252 1 14562524111379151005 13538477 17 18261954149813847280 14817 1 9002295720781486199 14993402 34 18333445443502350180 15219456 202 15647054841476410668 15279307 12 18187359948196780290 15309172 13 18333734585132671533 15775835 57 17967253113236058268 15852999 172 18342737407958358102 16752209 62 18264196079787996091 16945 1 18340488966529211185 18186145 218 18130506344696438844 18534176 82 18130232669712276764 19873495 37 17988362585717450133 20645476 183 18333733532881592814 20711985 344 18121782999841041334 21339142 149 17988635337198844515 21524375 3 18186800262191338505 23402539 116 18059282197931848108 23419403 2 16697781349071706979 23557571 272 18054790852130853840 23559900 14 15697720286424956740 25 1 17845384262188597156 2748010 2 18265919997882054655 276578 36 18269847423261574185 305870 269 18196370312594212457 3071541 236 18339636840744141378 3250762 1 17693077974811300145 633830 44 17988370256313243569 6992083 37 18040428919289336140 7364860 26 17768528292254515935 74978 22 18338236071936994668 81228 2 18123752216750351675 88987 49 18338517564177736764 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 303.71 5.32 2.33 1.4 1.98 3.65 0.07 -2.86 0.27 -1.5 -0.27 0.11 -0.39 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 625.131 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.9 10 -0.15 11 -0.15 13 -0.15 14 -0.15 15 -0.15 2 0.41 26 0.36 29 0.15 30 0.15 34 0.15 35 0.15 36 0.15 8 -0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 2 3 4 5 6 7 rings 6 8 10 11 13 14 15 rings 15 0 0 0 0 0 0 0 1 1