60012491 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 16 8 8 8 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 2 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 2 3 4 6 26 7 8 9 10 11 12 13 10 15 11 16 17 18 19 20 21 14 22 23 24 25 1 2 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 5 12 13 14 22 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 3.0815 3.4019 3.5691 3.544 -1.4435 1.3396 -2.8947 -0.7473 -0.7479 0.6442 0.6435 -3.4948 -3.6675 -3.2282 -1.2751 -1.2761 1.1638 1.1638 -3.1705 -3.1804 -4.5894 -4.7484 -3.6222 -2.1424 -3.6251 4.3589 0.0084 1.6116 -0.5231 -0.5434 -0.3014 -0.1107 -0.3997 -0.2528 -0.2548 -0.1574 -0.1594 -1.7943 0.7236 2.1535 -0.2867 -0.2904 -0.113 -0.1175 -2.3411 -2.3534 -1.7639 0.5894 2.6586 2.277 2.6603 1.849 -0.0009 0.0006 1.2636 -1.2648 -0.0014 -0.0006 -0.0019 -1.2092 1.2068 -1.2088 1.2073 0.0119 -0.0017 -0.0009 -2.1594 2.1567 -2.1618 2.16 0.9036 -0.8756 0.0178 0.0022 0.8865 -0.0025 -0.886 0.0044 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0393B7CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.7674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 15841554076073883594 11132069 177 16153702158824232466 11206711 2 15841560626009864793 11543360 7 18341055223707729342 12032990 46 16487264286860932198 12138202 97 18059286574893464911 124424 183 17775280521925181239 12491281 212 18113625551496983881 12932764 1 17749102279506992694 13296908 3 17775571935287507286 13675066 3 17846771910677802058 13760787 5 15913334593234203606 14144814 61 16515406282699743636 14289901 80 18337670913921847746 15309172 13 15936131850308166193 15775835 57 17968660402626564233 16945 1 18410012117788361703 18186145 218 18114179731084923748 19026448 4 18272373078790594758 19026448 5 18260827107187312474 19422 9 18040432191775080906 200 152 16805609218005321707 201361 129 18115024078626484385 20279233 1 16702293559875954978 20281475 54 16660365895816728794 20645476 183 17560238166856383292 20645477 56 18339088090606630877 20645477 70 16486977245886012374 22094290 60 18412828014559701663 23402539 116 18334004008336145791 23493267 7 18131074779655231347 23557571 272 18202014213533694277 23559900 14 18130510713205693254 2748010 2 15552734460431720714 3286 77 18114732819993822074 57812782 119 18202844361491179371 581208 293 16443338802011253170 77492 1 17676206866420212435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 274.35 7.17 1.43 1.21 1.64 0.53 0 0.8 0.02 -1.47 0 0.65 -0.17 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 553.054 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 11 -0.15 12 0.14 13 -0.29 14 0.14 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.68 22 0.15 26 0.5 3 -0.65 4 -0.65 5 0.03 6 -0.01 7 -0.17 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 7 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 8 9 10 11 rings 14 0 0 0 1 1 0 0 1 1