54676484 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 16 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 12 13 13 14 14 16 16 17 17 18 19 19 18 9 11 20 12 27 15 11 13 21 10 15 22 10 11 10 12 14 16 17 15 23 18 24 19 25 20 20 26 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 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 27 6.1252 -1.5534 5.7814 -4.6448 -5.0148 0.9702 -2.9002 -0.7565 -2.744 -2.1298 -0.3385 -4.1484 2.2183 -4.9043 -4.2879 3.4283 2.2143 4.6343 3.4203 4.6303 1.1423 -2.4224 -5.988 3.4306 1.3044 3.4182 -5.6162 1.3259 2.0467 -1.6178 2.2703 -2.4854 1.1961 -1.5603 -0.4214 0.8255 -0.4099 0.8269 0.9911 0.4716 -0.1183 -1.4933 1.1656 -0.9233 0.4646 -1.6241 -0.9303 2.2002 -2.4554 -0.0684 2.2534 -1.5104 -2.7102 2.2146 -0.0003 0.0004 -0.0024 -0.001 0.0003 0.0009 0 0.0003 0 0.0001 0.0005 -0.0005 0.001 -0.0009 -0.0002 0 0.0014 -0.0004 0.0008 -0.0001 0.0011 0.0003 -0.0014 -0.0003 0.0021 0.0007 -0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03424C0400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.2282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 14476960086446204574 10595046 47 18408324414884968836 10616163 171 18412263913291671247 10835480 77 18411973663607454788 12107183 9 17689998938394466864 12236239 1 18334295362207167972 13073987 5 18409730664038470514 13167823 11 18410291423585171758 13288520 33 18411983572444334845 14251732 16 18339922722905794000 14251764 18 18273218603949785857 14341114 176 18411423886602975772 14528608 73 18335989752828588108 15196674 1 18410575080679503878 15352361 1 18410574002331320325 17834072 33 18410294722473372548 17844677 252 18411989065259587736 1813 80 17167585977034152964 18681886 176 18339079397867260312 19141452 34 18409169879286889789 200 152 18272932730151104009 20374829 77 18408038494163322274 20645477 70 18340770347797629606 21236236 1 18413107256506774797 21267235 1 18409174328857151635 220451 1 18409740542727157576 23402539 116 18407755932559872845 23559900 14 18340759433879918961 239999 70 18272093773695755814 26918003 58 18201435839904242080 2871803 45 18260544528667913274 300161 21 18335977606017541908 3004659 81 18334014952688314842 335352 9 18411135858260402901 34797466 226 17703237312155078340 3545911 37 18411420600578551884 4073 2 18114187462242523146 4214541 1 18410573959640370049 4325135 7 18335140929677683340 4921388 177 16588035648949668915 5104073 3 18413669102052267168 542803 24 17275106115455471912 559249 180 18336542720850719275 67856867 119 18261958573667826284 7495541 125 17989201573282373592 77779 3 18410856559719047272 9709674 26 18334863860746749922 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.35 14.24 2.24 0.6 6.88 0.23 0 2.09 0.01 -1.44 0 0.03 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 824.039 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 19 16 21 18 29 17 12 3 8 15 26 10 30 23 7 2 24 13 20 22 4 9 25 14 27 28 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.29 11 0.46 12 0.12 13 0.1 14 -0.14 15 0.62 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.08 20 0.19 21 0.4 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 3 -0.19 4 -0.53 5 -0.57 6 -0.58 7 -0.49 8 -0.57 9 -0.01 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 8 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 6 8 11 cation 5 2 8 9 10 11 rings 6 13 16 17 18 19 20 rings 6 7 9 10 12 14 15 rings 20 0 0 0 0 0 0 0 1 26