13708 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 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 -1 8 1 1 1 1 1 2 3 4 6 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 2 3 4 5 9 15 16 8 8 12 10 11 13 17 14 18 13 14 19 20 21 22 23 24 25 26 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 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 2.5918 1.4145 2.5971 3.9449 2.4855 -4.8319 -4.3756 -4.0115 0.0814 -0.8409 -0.3404 -2.6287 -2.1996 -1.6992 3.6275 4.1851 -0.5105 0.3447 -2.8951 -1.9974 3.4865 4.6061 3.576 4.182 3.4246 5.1656 0.1518 -0.9303 1.0259 -0.7371 0.947 -0.6541 1.4746 0.2779 -0.6333 -1.6556 0.688 -0.0309 -1.3534 0.9899 1.9807 -1.541 -2.6869 1.514 -2.1741 2.0315 2.4643 1.495 2.7376 -0.9331 -2.3223 -2.0118 0.47 0.2409 -0.8949 0.3729 1.7408 -0.3032 -0.0215 -0.1227 0.1516 -0.0475 0.261 -0.0295 -0.1383 0.1702 -1.0804 -0.7695 -0.1328 0.4125 -0.2942 0.2585 -2.0499 -1.0634 -0.2933 -1.6771 -0.8431 -0.6637 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000358C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.8675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18411972577022069611 12932764 1 17702670011120009662 13675066 3 18413384354178724451 13760787 5 18409451397270996797 14115302 16 18342460339770800610 15196674 1 18409450293195584269 15342168 16 16806741765904302012 15536298 74 18408606985046600692 15775835 57 18187088407278893676 18186145 218 17385999598226167926 200 152 16773791472351543547 20279233 1 16845575331207461998 20369508 70 17489584554846675386 20645476 183 18264213684573787846 20645477 70 18411704279221716782 212847 35 18342458131746420361 2255824 54 18186518809217271042 23402539 116 18131060498772693725 23557571 272 17344058839012038306 23559900 14 18342457032783334126 3286 77 17775000163761345544 474 4 17096374010950034620 4990 188 17989489597751920575 5104073 3 18335703866192315369 537710 114 18411702114484268353 633830 44 18113052744535608767 69090 78 17988634199096172103 7364860 26 18340488963062678756 9981440 41 17613158885936803640 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.93 8.9 1.78 0.94 2.64 0.1 -0.17 0.78 1.56 -0.89 0.36 -0.96 0.26 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 584.869 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 5 15 12 17 9 11 7 4 14 10 16 18 8 6 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.51 10 -0.15 11 -0.15 12 0.13 13 -0.15 14 -0.15 15 0.28 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.35 20 0.15 3 -0.55 4 -0.55 5 -0.7 6 -0.52 7 -0.52 8 0.91 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 9 10 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 1