164739 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 6 6 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 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 5 24 11 25 13 26 6 21 22 6 7 14 8 15 9 10 16 17 18 11 19 12 20 13 13 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 5 1 6 7 14 1 1 6 4 8 5 15 2 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 2.1936 -2.8686 -3.7244 3.9554 1.7094 2.5752 0.2511 2.607 -0.6414 -0.1567 -1.9853 -1.5005 -2.4148 1.7825 2.183 1.6281 3.3 2.9326 -0.3015 0.5332 3.9665 4.5126 -1.8288 3.1327 -2.3937 -4.2121 -0.6746 1.8727 -0.7604 0.803 0.3703 0.459 0.0703 -0.8559 1.1201 -1.2469 0.8436 -1.5233 -0.4781 1.3015 1.2477 -1.0929 -0.7844 -1.6998 2.1481 -2.0802 1.7005 0.9252 -2.5549 -0.4926 2.714 0.0794 1.4888 -0.1387 -0.3787 -0.272 0.6407 -0.6364 0.3671 -1.4177 0.24 0.2509 -0.0115 -0.0005 -0.1319 1.2172 -1.2898 -1.8449 -2.2648 -0.7999 0.332 0.343 0.2109 -1.1166 -0.0947 1.6645 -0.0258 -0.4398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002838300000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.8325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.528 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18410280416153633165 12119455 92 13696136449156282427 12138202 97 18272929418747084902 12423570 1 12137939816227791937 12716758 59 18271249326404264839 12932764 1 17967535623131056076 13380535 21 18197787600689429435 13538477 17 17968368060812850386 14325111 11 18410012108992757256 14993402 34 18040996262909853173 15219456 202 17988928851137645654 15775835 57 18040999509863223012 16945 1 18411410748255741467 18186145 218 18199760154155741644 20201158 50 17988650722061953302 20279233 1 17489859428020685082 20510252 161 18343868809765799081 20645476 183 17749389312303759691 20653085 51 18335717000181317145 21293036 1 18411139172846130783 21501502 16 18339640019230917403 22802520 49 17988372446582573036 23402539 116 18339070592503471030 23552423 10 18116989992606308123 23557571 272 18271535259894957348 23559900 14 18201721696691853254 2748010 2 18269552741698336519 369184 2 10737283584227553367 53812653 8 18334573551280689747 77492 1 17749102292571184186 8030462 33 18040714774853113658 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 244.94 5.63 1.5 0.99 0.99 0.1 0.05 0.58 -1.25 -0.84 -0.08 0.79 -0.2 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 506.484 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 141 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 14 12 1 10 8 3 11 9 2 4 7 13 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 -0.15 11 0.08 12 -0.15 13 0.08 19 0.15 2 -0.53 20 0.15 21 0.36 22 0.36 23 0.15 24 0.4 25 0.45 26 0.45 3 -0.53 4 -0.99 5 0.42 6 0.27 7 -0.14 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 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 7 9 10 11 12 13 rings 13 2 2 0 0 0 0 0 1 10