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55 56 57 58 59 60 61 62 -1.4817 1.5556 4.7836 0.5567 -2.9148 2.6588 0.6145 -0.5326 -0.1012 0.5796 -1.6832 0.9587 1.5378 1.6261 -0.7964 2.6597 1.2874 -0.411 -4.1995 1.6824 1.668 -0.402 3.7954 -5.1294 -4.5361 -0.3589 2.3404 0.6802 2.731 3.0601 -6.3959 -5.8024 -4.7989 -3.5619 4.0662 -6.7322 5.3004 5.6956 -0.8692 -1.6201 -2.9077 -1.2587 1.4407 2.4794 -0.9069 -1.1341 2.6178 0.7227 3.2811 3.8752 -7.1328 -6.0787 -5.6298 -4.5861 -3.9371 -4.0892 -2.9141 -2.9571 3.4847 -7.7181 5.8357 6.5534 -0.5918 0.5726 -2.0781 -0.6011 0.1272 -2.457 4.3843 0.3551 1.7716 -1.7829 -0.0852 2.3913 -0.3631 -2.6909 2.4569 -1.3778 3.7167 -2.0745 -0.1536 1.7244 -3.8742 3.7502 -1.1461 0.8745 -1.4583 -3.2553 4.3318 -4.1566 2.3637 3.669 0.5979 -1.7351 2.2824 -2.5812 -0.1188 -0.7069 -0.4399 -1.641 0.3857 2.0596 0.8433 -1.4261 0.7265 -4.584 4.3352 -3.4719 5.3542 -5.0762 1.8496 4.1764 1.3864 -2.7462 2.9647 2.3557 2.6421 -3.5374 -2.6576 -2.4822 0.7678 -0.9224 0.1325 -2.2809 1.446 1.3526 1.5965 -0.3973 -0.2687 -0.0785 0.3801 -0.5597 -0.2547 -1.1872 0.3455 -0.9302 0.5617 -0.9914 0.7312 0.6365 -0.5762 -2.1389 0.2538 -1.9333 -1.7428 1.0081 1.5587 0.4088 0.6141 -2.8818 -1.2476 -2.6832 -2.5885 -2.245 0.924 1.1291 0.032 0.4598 2.4323 1.2842 3.0461 2.504 -1.6013 1.3083 -0.9919 -2.3291 -2.2785 -1.5982 1.7699 -3.6112 -0.9974 -3.2589 -3.3708 -2.7528 1.0515 1.4166 0.2433 -1.0395 0.6019 0.3591 1.3372 -0.4459 2.6319 1.6859 3.7897 2.65 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E900600000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 142.6024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.968 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17482532480772686768 10653451 467 18122605194374182353 11297750 10 17551237263692103206 11445158 3 18262224629400136837 12058002 1 18196959719393424699 12422481 6 18341598288121183042 14028597 1 17114363300938266150 140371 6 18268721510870963913 14068700 675 17895189961689693864 14955137 171 18411703218469919230 15324884 4 18052238623517743550 15775530 1 17406827385103774838 15815584 197 18194953054996699711 15927050 60 17836087045816177284 17980427 23 18341037605942187895 18365409 1 17416097677360880487 18393751 57 18340468025176518786 18681886 176 18270415978579892156 19315092 285 15576095600189864240 19319366 153 17755589578616068412 1979834 28 18202568345676819651 20600515 1 17970342612029363741 21133665 82 17755606046544555820 21927370 108 17822839885296088642 23559900 14 18199204909906665927 25019877 29 17631998807061603478 255183 313 17844502514457309106 3411729 13 18042978742356998053 38695281 34 18126306348012421221 394222 165 18190476036990241892 44802255 64 12893644788764981424 474144 1 18336830921403311124 484985 159 15509650875340748418 5104073 3 18188225294613932841 7399639 24 17984971610184867234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 744.49 11.41 5.83 2.81 15.44 2.75 0.37 -3.06 -10.3 -4.25 4.24 -4.44 -1.55 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1679.909 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 386.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 4 12 7 23 21 26 11 10 16 25 17 6 19 18 8 24 29 15 9 28 27 3 1 22 20 14 2 5 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.57 10 0.12 11 0.57 13 0.63 14 0.18 15 -0.15 16 0.53 17 0.31 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.05 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 0.14 34 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.01 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.63 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.5 9 -0.14 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 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 3 23 35 37 38 rings 6 10 14 18 21 26 28 rings 6 12 17 20 27 29 30 rings 6 19 24 25 31 32 36 rings 6 4 6 10 13 14 16 rings 6 7 9 12 15 17 22 rings 38 1 0 1 0 0 0 0 1 7