439378 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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 11 12 12 12 9 10 26 10 9 11 18 7 19 20 7 8 13 14 10 15 9 16 17 12 21 22 23 24 25 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 10 15 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 -1.9675 2.538 3.2894 -2.5201 3.0743 0.765 2.2005 -0.2156 -1.6468 2.7446 -3.9395 -4.3223 0.7301 0.4288 2.2638 -0.1834 0.0483 -2.1585 2.7551 2.9947 -4.1984 -4.4571 -4.1464 -3.8813 -5.4067 2.8796 -1.2196 1.811 0.5191 0.9348 -1.6915 -0.8902 -0.547 0.2576 -0.1177 0.6161 0.8453 -0.5178 -1.1553 -1.7779 -0.3053 0.555 1.1288 1.8119 -2.4958 -1.9654 1.6338 1.0529 -1.3272 -0.7321 -0.5198 2.5595 0.3554 -0.3931 1.3121 -0.3144 -0.3202 -0.177 -0.5902 -0.4267 -0.0816 0.2196 -0.0611 0.4773 0.8888 -0.7293 -1.6565 -1.4815 0.1832 -0.6776 -0.8595 0.6589 0.6521 -1.0026 -0.2389 1.4563 0.6475 0.1411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B45200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.2395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409166593415388269 12162725 195 18131073684311911657 12251169 10 18187076282607069016 12932764 1 17704070728513857151 13296908 3 18409172099558037503 14325111 11 18410295800546963751 15775835 57 17346309431929344276 18186145 218 18341055103717611813 190213 19 18408603647888556069 20528008 55 18411418414867199855 20645477 70 18201999876579647111 3248919 1 18335693979161749014 449060 50 18410576222908800085 449060 62 18272939344585460020 522135 26 9511466623520962805 69090 78 18413103970588125439 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 219.38 7.79 1.42 0.8 4.52 0.03 -0.13 0.57 -1.17 -0.81 0.1 -0.38 0.05 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 416.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 11 15 32 44 35 12 27 29 17 19 34 16 7 42 24 5 38 6 13 31 2 43 21 18 41 14 23 22 40 10 9 28 39 30 25 33 4 37 8 20 36 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.57 10 0.66 11 0.3 18 0.37 19 0.36 2 -0.65 20 0.36 26 0.5 3 -0.57 4 -0.73 5 -0.99 7 0.33 8 0.06 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 10 anion 12 1 1 0 0 0 0 0 1 2