10797632 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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 12 13 13 13 8 20 10 11 6 9 11 10 13 21 7 10 14 8 15 16 9 17 18 19 12 22 23 24 25 26 27 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 7 10 14 1 1 8 1 9 7 17 2 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 -2.2426 1.2811 -0.0168 -0.8257 2.6406 0.2613 -0.2777 -1.2534 -1.8484 1.4297 -0.9016 -2.1639 3.9174 0.5161 0.4972 -0.8149 -0.7283 -2.0762 -2.763 -1.788 2.6483 -3.0376 -2.2491 -2.1318 4.5905 3.8135 4.3185 -2.7497 -0.0864 2.6254 0.5138 -0.2474 -0.2289 -1.6439 -1.7824 -0.3863 -0.1713 1.8972 2.4956 -0.2357 0.2259 -2.4171 -1.7492 -2.0677 -0.1325 -0.2689 -3.5958 -0.3509 2.1222 2.2551 3.5839 0.4271 0.1086 -1.2522 0.008 -1.4195 0.6032 0.1103 0.4633 0.7341 0.8845 -0.2842 -0.4163 -0.2033 0.1505 -0.4176 -0.2132 1.6976 0.8618 1.8357 -1.2029 -1.456 0.1753 0.1598 1.4737 0.1229 -1.4805 -0.3102 0.3357 -1.2448 -0.2018 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4C24000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.1795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17545041502746967471 100427 49 17905343066460632648 12138202 78 17835794575358691757 12138202 97 18269837523630917374 12423570 1 11709352949589929367 12716758 59 18198341762870874138 13024252 1 17821733840131829530 14817 1 13539377045033435229 15775835 57 18044378214706467828 16945 1 18410282610301646466 18534176 82 18201156559840403580 193761 8 18194679491428797457 19837323 101 18268156352887348305 20524608 308 18340772529234847030 20645477 70 17330821930432854599 20711985 344 18339631308921164339 20871998 184 18272656761428182918 21524375 3 17900264108920055664 23402539 116 18271230639038477141 23419403 2 17759487312939639228 23557571 272 18201167615503104356 23559900 14 18199461083673894018 23598294 1 18409163281863591802 241688 4 18265892647719724457 2748010 2 17977929500201486147 305870 269 17616817630582962936 53812653 8 18263637381872692739 7364860 26 17475796931973444931 81228 2 18339375126943335475 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 239.96 3.9 2.85 0.9 4.43 0.16 0.08 -0.72 0.61 -2.88 -0.24 0.15 0.03 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 481.265 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 14 11 13 9 15 3 4 8 12 5 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.57 11 0.57 12 0.06 13 0.3 2 -0.57 20 0.4 21 0.37 3 -0.57 4 -0.66 5 -0.73 6 0.36 8 0.28 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 5 4 6 7 8 9 rings 13 2 2 0 0 0 0 0 1 2