54683147 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 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 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 12 13 14 14 16 18 18 19 12 15 11 20 13 23 16 24 17 25 15 19 26 20 10 11 13 14 15 12 18 16 17 21 17 19 22 20 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 2 2 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 0.7836 1.5666 -0.6905 -3.401 -4.7688 -1.1898 4.9907 3.5908 -0.6023 -1.3078 0.8531 1.46 -1.3156 -2.7085 -0.5847 -2.7116 -3.4063 2.8905 3.6129 2.9388 -3.2596 3.3713 -1.3649 -4.3531 -5.0761 5.3077 -2.3512 1.2763 2.5332 2.491 0.0908 -3.4638 -0.098 2.3054 0.113 -1.0987 0.0634 -1.1238 1.3189 -1.1004 -2.3986 1.3138 0.1067 -1.1851 -0.0588 1.2659 -2.0376 -2.1576 3.2344 2.2901 -0.8319 0.8218 -0.0007 -0.0006 -0.003 0.0003 0.0022 0.0001 0.0002 0.0022 -0.001 -0.0004 -0.001 -0.0008 -0.0009 0.0006 -0.0004 0.0002 0.001 0.0002 0.001 0.0009 0.0012 -0.0003 -0.0028 0.001 0.0026 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342660B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.3899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198318824331398432 10411042 1 17329711436378192242 10608611 8 18411135835762400536 10616163 171 18194968671755704574 10967382 1 18410855455843795974 11132069 177 18341044211538163464 11578080 2 16771252871728056234 12173636 292 18410852187532024141 12390115 104 18200049347078179864 12403260 363 18410846638275904818 13140716 1 18337667650174133090 13380535 76 18412826880287714286 13583140 156 17022892463143209929 138480 1 17545882629190331843 14787075 74 18272647987294962277 14790565 3 18412271614616672833 15042514 8 18264774440226571907 15196674 1 18338799025736698021 15309172 13 18410864226435981577 15442244 35 18337668612431449450 15536298 74 18342739581148213598 16945 1 18338799017194470054 1813 80 16807005430443387722 18186145 218 18200884963082680296 193761 8 17762338415520597191 19591789 44 18410857650746456403 20510252 161 18343866589193866993 21267235 1 18410583880772107266 21501502 16 18266174114286030094 21524375 3 18333733485505200658 23227448 37 18341049730539509942 2334 1 18410855464676460105 23402539 116 18342729745599473911 23463225 33 18335700520544640168 23557571 272 18053959612681619142 23559900 14 18272088241667030566 238 59 17323196387670015181 2748010 2 18409455760678292159 335352 9 18410573972752021758 350125 39 18410014295115559529 352729 6 18411423942137065142 43471831 8 18263642866451484539 5104073 3 18337954596553791240 54173680 148 18193559093121788434 58051976 378 18341610369636937141 6333272 397 18409729551678993866 69090 78 18411979178302628199 7097593 13 18042666344222632538 7364860 26 17979918207203465391 9709674 26 18342462568869799326 9981440 41 17395860225412249056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 364.64 7.26 2.97 0.58 2.15 0.81 0 -2.59 -0.01 -0.76 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 825.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.23 10 0.09 11 0.05 12 0.08 13 0.08 14 -0.15 15 0.63 16 0.08 17 0.08 18 -0.15 19 0.09 2 -0.23 20 0.71 21 0.15 22 0.15 23 0.45 24 0.45 25 0.45 26 0.45 3 -0.53 4 -0.53 5 -0.53 6 -0.57 7 -0.53 8 -0.57 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 6 1 9 10 11 12 15 rings 6 2 11 12 18 19 20 rings 6 9 10 13 14 16 17 rings 20 0 0 0 0 0 0 0 1 110