70490059 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 30 31 32 33 34 8 8 8 8 8 6 6 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 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 7 9 13 16 15 17 12 16 8 10 12 8 11 19 13 20 21 14 22 14 23 15 24 25 26 27 28 18 29 30 31 32 33 34 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 30 31 32 33 34 1.5615 4.166 -5.5173 -2.95 6.2015 -2.0727 0.2834 -0.7628 2.582 -2.3366 0.0194 -3.1634 3.9267 -1.2906 -4.6036 5.3494 -6.8573 5.4643 -0.5373 2.421 2.6071 -3.339 0.7806 4.7192 3.9172 -1.4966 -4.8596 -4.6622 -6.9625 -7.1567 -7.512 5.4471 6.4127 4.647 0.3684 -0.3379 -1.3358 -1.8919 -0.765 0.2378 0.7548 -0.1589 1.3541 1.5483 2.0654 -0.7148 0.7268 2.4619 -0.2769 -1.0036 -0.9408 -2.0919 -1.1759 2.187 1.7042 1.9008 2.8285 1.4779 0.3219 3.4823 0.5522 0.034 -0.6397 -0.1216 -1.7965 -1.6596 -2.6196 -2.8065 -0.4224 0.3286 -0.0751 -0.5079 -0.6768 -0.019 -0.1592 -0.2884 -0.2704 0.3795 0.2393 -0.1537 -0.5838 0.5089 0.1429 0.1682 0.1972 1.1921 -0.6002 -0.9651 0.7692 0.6007 0.3591 -0.4934 -1.6025 0.8193 -0.5258 1.1918 1.2439 -0.4636 0.012 2.1956 1.056 1.0663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043397CB00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.1178 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.382 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10753850 27 18186514402052940922 12236239 1 18259706683385020652 12760667 363 18412544319053256927 12839892 36 18130503046515081246 13167823 11 18408604730510374024 13288520 33 18411984645727417861 13533116 47 18335701667664944200 13551218 46 18343866589020046935 13862211 1 18343582980040260311 1420 369 18410856551545837610 14251752 14 18187358801730506653 15042514 8 18341897333798792337 17857418 61 18409728452568331626 18006028 8 18272932734878730829 19784866 140 18114176441303414569 19784866 240 18113060432389788917 200 152 18335417963141329404 20403669 9 18343025492863272390 204376 136 8935010269517647789 20767249 213 10231758885811056495 21150785 3 16008754632019862918 21267235 1 18411426111000259863 22079108 93 13902188200845278301 2297311 6 18059585654930819092 23198884 109 15357695271467636085 23402539 116 18201717354042145261 23557571 272 17703521995250676580 23559900 14 18339355366189664296 25147074 1 18338817666006383516 28498 318 18334573534681147303 3004659 81 18187645825482885364 335352 9 18412826906911644957 351380 3 18335419058722175178 4072396 5 17917716820391355703 465052 167 18341337785195251335 5104073 3 18202278079181636160 5207 217 8790884073735634529 559249 180 18262795155644082425 573450 72 18338233744307359008 59755656 215 18411983529031023287 76465 3 18409728456715709896 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.08 15.1 2.21 0.78 3.15 0.47 0.08 -11.84 0.88 0.1 0.44 0.57 -0.11 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 691.48 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 67 65 21 49 24 35 33 27 61 45 19 28 64 47 38 53 31 22 55 15 30 44 8 56 4 57 50 26 32 60 5 54 52 29 36 59 41 17 58 14 11 46 18 25 39 34 48 9 16 62 20 23 40 1 51 7 69 43 37 10 6 68 66 13 42 2 12 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 -0.15 11 -0.15 12 0.42 13 0.28 14 -0.15 15 0.34 16 0.66 17 0.28 18 0.06 19 0.15 2 -0.43 22 0.15 23 0.15 26 0.15 3 -0.56 4 -0.57 5 -0.57 6 0.09 7 0.08 8 -0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 6 7 8 10 11 14 rings 18 0 0 0 0 0 0 0 1 2