53394129 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 8 8 8 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 22 2 23 2 25 2 26 2 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 12 27 13 28 17 29 6 8 9 7 10 11 7 18 19 13 20 12 21 15 22 16 23 14 14 24 17 25 17 26 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 6 4 18 7 5 19 3 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 4.8133 4.1164 -6.2115 1.7243 -2.11 0.2681 -0.6731 2.2371 2.59 -2.6237 -2.9748 3.9685 3.6157 4.4813 -4.002 -4.353 -4.8666 -0.0165 -0.381 1.591 2.1953 -1.9926 -2.5932 5.5557 -4.3971 -5.0161 4.2892 3.379 -6.6566 -2.1643 2.4942 -0.364 -0.2545 0.2593 -0.4786 0.4769 1.0299 -1.328 -0.8647 1.1734 -1.1172 1.2407 0.1672 -1.0743 0.964 -0.1598 -1.5129 1.4992 1.8831 -2.3316 -1.5922 2.0545 0.3316 -1.9488 1.6835 -2.9768 3.1149 0.365 0.3977 -0.3747 -0.0713 -0.0448 0.0645 -0.0757 0.1122 -0.2264 0.1646 -0.5826 0.6664 0.1922 -0.199 0.0104 -0.6281 0.6209 -0.0263 -0.2488 0.3366 -0.413 0.3083 -1.0843 1.1769 0.0323 -1.1378 1.0937 0.504 -0.5043 0.394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032EBAD100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.0759 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18341049713380823901 10912923 1 18202005430114369577 10937287 8 17249787902185917932 11287383 113 18186803616724314155 12107183 9 17764594209405961577 12236239 1 18411982464569521789 12616971 3 18343016688201330103 13167372 99 18341335483705054713 13167823 11 18412261731347876115 13533116 47 18409446981448874978 13760787 5 18412819201234017615 13911852 28 17901660471951217066 14528608 73 18340491170069292220 15196674 1 18412262835043383073 15242433 33 18341612646339005471 17834072 33 18412544327416247343 17844677 252 18335707109125023949 18186145 218 17603302648260118098 19050596 39 18343864402812582067 200 152 18341891883621774659 20279233 1 16298387963465052705 20281475 54 18343293795138317295 20612939 158 18334299773175523900 20645477 70 18408323259502024830 21033648 29 17095511907601956205 21065198 48 18341616996861450817 21267235 1 18412553084649114830 22646028 1 18413387622643425339 23402539 116 18060131012793050565 23402655 69 18341614845351601092 23557571 272 16056616330122128657 23559900 14 18409445924981553930 29717793 49 18201718423135314365 300161 21 18342731940274903861 3004659 81 18272092673651085486 34797466 226 16486980651531814113 3545911 37 18335142028661835620 42 15 18411982429503090071 4214541 1 18340487768602815089 474 4 18115310123686268276 5104073 3 18341897393795842883 522135 26 18334858316555646998 5281201 14 17967531246844192652 5374978 207 17917708002549190336 542803 24 18408324389020050593 559249 180 18268425737921790123 573450 72 18130784534355165755 67856867 119 18342169007944671528 7495541 125 17703784855638400187 77779 3 18411702088550596421 90127 26 17603588499961834869 9709674 26 18340775866034500631 9971528 1 17822012016768914076 9981440 41 17400638719356384129 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 12.94 1.74 0.72 5.95 0.25 0 -0.97 -0.26 -2.22 0.01 0.19 0.01 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.96 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.45 3 -0.53 4 0.03 5 0.03 6 -0.18 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 1 3 donor 6 4 8 9 12 13 14 rings 6 5 10 11 15 16 17 rings 17 0 0 0 1 0 1 4 1 25