24747026 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 30 31 32 33 34 35 7 7 7 7 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 6 6 6 7 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 5 6 7 7 8 5 11 12 33 34 8 9 20 21 13 10 14 15 12 22 12 16 23 24 25 17 26 18 27 28 29 30 19 31 19 32 35 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 27 28 29 30 31 32 33 34 35 0.1351 -1.0064 -1.4956 -4.8591 -1.0753 1.2147 0.1286 -1.7704 2.3237 -3.0669 -2.7533 -3.5604 1.2876 3.6302 2.0429 -3.2743 4.6558 3.0683 4.3748 1.5829 0.8098 -3.6566 2.1371 1.5953 1.0308 3.8636 1.035 -3.5061 -2.5277 -4.1689 5.673 2.8501 -5.2429 -5.4213 5.1733 0.8509 2.2996 -0.937 -0.7896 0.2658 0.2839 2.0692 1.1811 -0.2861 0.8407 -1.2194 -0.3976 2.984 0.177 -1.2764 -2.5509 -0.3505 -1.8038 -1.3407 1.0638 -0.5083 1.5175 2.5747 3.1856 3.9453 0.9485 -1.6589 -3.1846 -3.0791 -2.4291 0.01 -2.5766 -1.6796 -0.1684 -1.7517 -0.6202 0.63 -0.8027 0.7795 -0.3769 -1.3944 0.0044 0.4014 -0.5454 0.808 -0.3838 0.3969 -0.0489 -0.7017 0.3958 -0.8298 0.083 1.1807 1.0242 -2.0707 -2.0357 1.4176 0.5051 -1.0792 0.4086 -1.4306 0.5267 0.0323 -1.4333 -1.449 -0.0386 1.9119 0.4949 1.3466 1.6349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01799C1200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334858303459871995 10366900 7 17346023494418368074 11132069 177 18201722812380958942 11552529 35 17346588707714540318 11578080 2 18042386037002493780 12236239 1 18187653483414985390 12251169 10 18202004325986001421 12553582 1 18411698789873626318 12633257 1 17489864929710716323 12670545 47 16988550299707460544 13004483 165 18117546349605270120 13140716 1 18200599227994258307 14081887 123 18129652015840390746 14178342 30 17917162619328890911 14341114 328 18412265056243212192 14420673 8 17476643079734881286 14787075 74 18264491853206473580 15375462 189 18335142011524190358 15475509 35 17824561866270830371 16945 1 18200892690177446821 17349148 13 17846492652146770653 17780758 139 17759216537496875698 1813 80 17895770512287264446 18222031 100 18131064948132037247 200 152 17894910707179380698 20291156 8 18408321073168187034 21033648 29 16128375926290878675 21250096 35 18334855004555723539 21267235 1 18337685156170719886 21452121 71 18336830895759919516 21650355 55 18341607062517705632 2255824 54 18190189077361400148 22646028 28 18260829280588671674 2297311 6 18200889374673411766 231179 274 12967138176730594626 232386 152 18411144644592359134 23366157 5 18119811571345294821 23402539 116 18412537704819692358 23557571 272 17845665750398382556 23559900 14 17915756292480291620 23622692 118 17914888971227684791 25147074 1 17986398995747787877 2838139 119 13325743817321824427 339767 52 18409719660485609131 392239 28 18339349856083734160 5104073 3 18057058006885250219 5902787 121 18342178911664138551 7097593 13 17830729855824689826 83771 10 18333732416021193281 90316 7 18267307534290640208 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 371.09 8.42 2.61 1.09 1.25 1.05 -0.04 -5.03 1.87 -0.42 0.16 0.23 -0.23 -1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 814.468 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 7 9 6 3 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 0.05 10 -0.15 11 0.17 12 0.1 13 0.18 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.15 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 4 -0.9 5 0.11 6 0.4 7 0.01 8 0.23 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 cation 1 4 donor 3 1 2 7 cation 5 1 2 5 7 8 rings 6 3 5 8 10 11 12 rings 6 9 14 15 17 18 19 rings 19 0 0 0 0 0 0 0 1 1