5381782 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 8 7 7 7 7 7 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 2 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 9 10 3 7 8 4 24 11 6 12 13 9 16 17 10 18 19 20 21 22 23 12 13 14 15 25 26 27 28 29 30 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 27 28 29 30 -4.4631 -1.656 -0.3836 0.4786 3.9265 3.4486 -2.225 -2.5432 -3.6145 -3.9258 1.693 2.9178 2.1612 2.9328 1.2527 -2.3059 -1.6093 -2.1451 -2.6351 -3.5727 -4.0707 -4.6102 -3.8952 -0.5028 2.3115 2.5382 3.9545 1.8609 0.7839 0.533 -0.256 0.053 0.3931 -0.6219 -0.1821 1.1917 -1.0886 1.2177 -1.3995 0.8541 -0.2099 -0.9945 1.18 -2.4721 2.3349 -0.8656 -1.9887 2.0586 1.5405 -1.7187 -2.2114 1.6984 0.6148 0.5646 -2.8034 -2.889 -2.831 3.2466 2.3435 2.4132 0.0917 -0.2035 0.3652 0.206 -0.2163 -0.0885 0.526 -0.0934 -0.0251 -0.6296 0.0689 -0.1261 0.0763 -0.1997 0.2481 1.5987 0.412 -0.6736 0.9527 -1.0736 0.5503 -0.4986 -1.6996 1.3651 -1.0358 0.7304 -0.3482 0.1989 1.2348 -0.5701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00521E9600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.6024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 31.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408318912842056005 10616163 171 18270120248364788871 11471102 20 18411980282341227948 11615757 297 17988932205533458169 116883 192 17910679765563915636 12616999 72 18334020510133221060 12932764 1 17561074847643903873 13296908 3 18410575076194613043 14144814 61 18412827966892957953 14251717 144 18411418410340403262 14252887 29 17775573009672838230 14325111 11 18409166618873656713 14415576 193 18334298716371008524 14866123 147 17044862616547688850 15219456 202 18409448102667148787 15375462 6 18410293657047053271 15442244 35 18268432321779438504 15477762 27 18412545414106354654 17834074 16 18409168822397867723 18186145 218 17895188879305057207 200 152 17988640809393309563 20201158 50 18409731772177079482 20279233 1 18334298677515842706 20606313 2 18411136939742822084 20645477 70 18342458114619513190 21267235 1 18411991238650007598 221490 88 18336835280969436842 22485316 2 18343299279832685687 23402539 116 17894621565733435124 23402655 69 18411418401502432093 23559900 14 18411131412077649274 4028521 119 18040424474383404093 4214541 1 18409729534884149037 5104073 3 18410011031288211353 58051976 100 18342175613551657855 7364860 26 18341893038936530208 77779 3 18409731759603283887 93112 12 18410573989689154527 9709674 26 18336270127750754523 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 277.92 8.24 2.13 0.66 4.05 0.08 -0.01 1.4 -0.88 -1.32 0.02 0.14 0 0.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 568.671 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 7 4 9 2 11 10 8 3 12 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.56 10 0.28 11 0.45 12 0.39 13 0.39 14 0.06 15 0.06 2 -0.54 24 0.36 3 -0.31 4 -0.5 5 -0.45 6 -0.45 7 0.27 8 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 5 6 11 12 13 rings 6 1 2 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 1