59237695 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 8 8 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 13 13 12 25 12 5 6 7 8 9 10 11 14 15 8 16 9 17 18 19 12 20 21 13 22 23 24 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 -4.6029 -2.6471 1.6792 -1.1049 3.1677 1.0439 0.9223 -0.3481 -0.4697 -2.5933 3.7027 -3.2464 4.4965 3.5152 3.5996 1.6219 1.4046 -0.8311 -1.048 -2.9022 -2.9886 3.434 4.8535 4.801 -5.025 0.5354 1.6057 -0.6047 -0.6523 -0.5784 -0.1724 -1.0606 -0.1963 -1.0846 -0.6749 0.7214 0.6095 1.5523 -1.3936 -0.7951 0.1869 -1.3982 0.1458 -1.4395 -0.8541 -1.501 0.9851 2.4702 1.3346 1.367 -0.0964 -0.5253 0.0669 0.2367 -0.0235 1.2311 -1.0123 1.3161 -0.9275 0.3265 -0.5663 -0.1447 0.1188 -0.6715 0.9626 2.0785 -1.9259 2.2276 -1.7765 1.3634 -0.277 -1.5865 -0.3351 1.1365 -0.4007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0387E53F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.6928 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 17846778473071254551 11132069 177 15936408948512982267 12006461 19 10375868580460431356 12138202 97 18130788983741383159 12251169 10 14490476399897362922 12670546 177 17059770134631224772 13705890 14 11384114137734903730 13760787 5 17274836735133183354 14252887 29 13117991198453991744 14350558 41 10375872995749985272 14911166 2 16702303468439268914 14943859 89 18334857225022134699 14993402 34 15554447405174416926 15209294 21 17095237016799508308 16945 1 16702302343084315722 177051 138 9151176454492716336 18186145 218 18059028245358459542 19026448 4 18261684726431369490 19026448 5 18260821618367145650 201361 129 17823130134031310522 20281407 28 9151163268584376135 20645476 183 18130222769966062998 20645477 56 18334017211113086282 20645477 70 17703239429558170358 20871999 31 17417241173120564495 21293036 1 17275386512342533146 21339142 149 17604152652384741259 22713019 99 14333130784114799220 22926399 37 17847067700342628128 23114952 82 17701271225875448564 23402539 116 18187079602870301767 23402655 69 17274256141970944881 23557571 272 18263382415291980963 23559900 14 16702025331606844952 2748010 2 16485266568954821162 4047638 21 18261116253070474866 4175511 318 18059575831865560710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 255.8 7.63 1.35 1.07 0.54 0.28 0.2 4.2 -1.07 0.28 -0.3 0.07 -0.11 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 523.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 5 18 16 7 14 9 3 4 19 12 2 11 8 6 17 13 15 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.65 10 0.2 11 -0.29 12 0.66 13 -0.3 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.5 3 -0.14 4 -0.14 5 0.28 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 1 2 12 anion 6 3 4 6 7 8 9 rings 13 0 0 0 0 0 0 0 1 1