4031879 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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 12 13 13 14 14 15 15 16 16 17 17 19 20 18 19 11 9 11 21 7 10 12 28 29 8 11 12 14 10 13 15 16 17 22 19 23 18 24 20 25 18 26 20 27 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 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 5.0554 -4.558 -0.8166 1.395 0.5004 -1.7475 -0.3731 -1.8093 2.3295 1.868 0.0382 -2.4502 3.6957 -2.5198 2.8016 -3.8045 4.6162 4.1699 -3.8742 -4.5165 1.7317 4.0506 -2.0303 2.4691 -4.3176 5.6807 -5.5709 -2.2303 -0.7645 -2.1489 -1.0627 2.5746 1.9496 -0.6774 0.3195 0.2778 -0.058 0.9188 -0.3844 1.7188 -0.0304 1.1988 -0.4062 -1.4196 -0.3517 0.1588 -1.1495 -0.7276 -0.7004 2.8954 2.2155 -0.4306 -2.4445 -0.3346 0.3665 -0.9508 0.3336 0.5518 0.1271 -2.0681 -0.4751 -0.334 0.0613 2.5037 -0.0387 0.0916 -0.2079 -0.0248 -0.2954 1.3293 -0.2787 -1.0562 0.0878 1.4196 -0.1649 0.0176 -0.966 0.2718 -0.4881 -0.4234 -2.0263 0.2332 2.3777 -0.2192 0.3415 3.3925 2.467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003D858700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.6269 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18334012830631553372 11578080 2 17773289349560318833 11796584 16 16153417334300539434 12236239 1 18060424638063325979 12363563 72 18260274023011003906 12553582 1 18410020939804123166 12596602 18 17275382123355669890 12633257 1 16415490354275549315 12892183 10 15841551830291336622 13134695 92 18337392741886225157 13140716 1 17976825603734341800 13544653 18 18333454231253182180 13760787 5 18408609175342648188 14289901 80 16271658844378484230 14386348 63 17676776447607927834 15196674 1 18335985281466958836 15375358 24 17749105634040065632 17349148 13 18131355232097552463 17357779 13 18186514406211096157 17862501 102 17775568645321368594 1813 80 18341067245395252124 18186145 218 17095239224623701445 18222031 100 18272646844675568574 200 152 18412543214977487139 20325693 3 15285360617885307411 20645477 70 18187085074579320626 21065201 7 15936407874728765656 21267235 1 18337118891030040798 21728266 224 17060331938229187751 221490 88 17973166411271716939 22646028 1 18059856177055103079 23175994 123 17822297898550868685 23402539 116 18410292484441983435 23559900 14 16877938330937471922 26918003 58 17821729450922945648 2838139 119 9510089988436798643 2871803 45 18113898234918213082 312423 11 18263377918888366724 3286 77 17489297599264822426 34797466 226 16153724136356899022 474 4 17841705511458315616 5104073 3 18265328418435988944 573450 72 17418379090583186715 602551 16 15769489928000323694 77492 1 17917159398145356881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.23 9.85 1.78 1.35 2.01 0.65 0.36 -4.64 -1.06 1.62 -0.25 -2.22 -0.16 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.577 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.19 10 0.18 11 0.63 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 0.19 2 -0.19 20 -0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.57 4 -0.55 5 -0.63 6 -0.9 7 0.36 8 0.09 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 4 5 7 9 10 11 rings 6 8 12 14 16 19 20 rings 6 9 10 13 15 17 18 rings 20 0 0 0 0 0 0 0 1 6