3600217 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 17 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 7 1 1 2 3 3 4 5 6 6 6 7 8 9 10 10 11 12 13 14 14 16 16 17 17 18 18 19 19 20 20 15 21 8 9 7 7 10 16 23 11 12 13 11 14 12 13 15 15 22 17 18 19 24 20 25 21 26 21 27 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 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 -1.6763 6.4304 -4.7376 -2.6194 -0.4587 0.8699 -1.5356 -3.9552 -3.9936 -0.3831 -1.5277 -2.7103 -2.7347 -0.407 -1.5774 2.1851 3.2425 2.456 4.5525 3.7659 4.8142 0.5093 0.8004 3.0531 1.6644 5.3594 3.9557 -3.6797 -0.8901 -0.5212 2.9472 2.997 0.8382 2.3623 0.6204 -1.6629 0.1854 0.9538 0.2044 -1.247 -1.2279 -1.9963 0.4292 0.9325 -0.4872 0.5251 -0.8946 -0.3885 -1.7629 1.7478 1.6445 -0.8799 0.9278 -1.6028 0.4637 -0.5879 -0.392 -0.3471 0.0375 0.4852 -0.0952 -0.3616 -0.148 0.3229 0.0427 -0.0975 0.0383 0.4552 0.3189 0.2316 0.9983 -0.7913 0.7456 -1.0439 -0.2755 0.7039 0.9314 1.798 -1.424 1.3525 -1.8464 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036EF5900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.009 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18058997485657020762 10366900 7 18202849859582224142 10693767 8 18129639981912610559 11680986 33 17906728451686663089 12173636 292 18264764368285150181 12236239 1 17312820468453304410 12403259 415 18060131034225851608 12788726 201 18335135367146337664 13140716 1 18120940761507608243 13402501 40 18273216400246687974 13544592 145 18343018917078314666 14115302 16 18114465664153311182 14386348 63 18201722872974926006 14790565 3 18051698746282285865 15042514 8 18263649618393430947 15375358 24 18272932756253463902 15961568 22 18189331446061681748 16752209 62 18334005073487976873 17870717 6 18341065042462189974 19141452 34 17988644155268214183 200 152 17560804372110210230 20374829 77 18413669127685121446 20510252 161 18342173336949952649 20871999 31 18410295778961727748 21065201 7 18410006620689094186 21267235 1 18337114552991726603 22122407 14 15140972711938560821 2297311 6 18410581694865706422 23402539 116 18412257337532704335 23557571 272 18343305847164878356 23559900 14 18340203085617882800 2748010 2 18049151474197960913 283562 15 18339922619953173081 3004659 81 18187363259763862102 335352 9 18410292519524447645 4214541 1 18411983521031509648 5104073 3 18202279165997837416 559249 180 18190738636134403946 59755656 215 18338233765207293119 59755656 520 17983868786773569329 81228 2 18410022043278681993 9709674 26 18341894147064440226 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 398.38 10.6 2.96 0.84 11.91 0.17 -0.01 2.51 1.85 -3.43 -0.22 0.63 0.07 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.768 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.18 10 0.1 11 0.13 12 0.29 13 0.29 14 -0.15 15 0.18 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 3 0.24 4 -0.52 5 -0.52 6 -0.6 7 0.91 8 -0.41 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 8 acceptor 1 9 acceptor 5 3 8 9 12 13 rings 6 10 11 12 13 14 15 rings 6 16 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 2