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51 52 53 54 55 56 57 58 59 60 61 62 63 3.1386 -3.5735 0.0402 1.7194 -3.1894 0.6575 0.9435 -0.3451 0.2617 -0.5879 1.0846 -0.0789 0.8774 3.1161 1.4061 3.8666 -0.5141 3.8117 -1.3425 0.5673 5.2504 -5.0316 -0.8016 -4.5752 5.1862 -2.7728 5.9069 -4.9741 -4.2248 -5.8227 -0.0498 1.5062 1.937 1.0566 -1.2427 0.4616 -0.3827 0.9924 -0.3123 -1.6453 1.7979 -1.0848 -0.0105 -0.0318 -0.9772 3.3266 0.9737 -6.0778 5.833 -1.4237 -4.6726 -5.2188 5.6894 -3.9376 -5.3261 6.9754 -2.5064 -3.1769 -4.2525 -4.6407 -5.8333 -5.4296 -6.8568 -3.0517 -3.0797 3.0304 -0.2862 -0.9429 1.7599 3.9015 3.8079 5.2588 5.1961 0.9592 0.6097 -1.4053 -0.2561 -2.7095 -1.4465 -1.2669 0.9535 -2.3688 -3.8152 -1.4114 0.6315 -3.6447 -0.594 0.9825 -2.1789 -0.2011 0.4279 1.8756 -0.7355 1.2051 1.9345 3.9593 3.6045 3.4091 3.8519 5.4304 6.0729 5.9795 5.3313 1.5199 0.8075 -0.3488 1.335 -0.3042 1.9222 -4.8239 0.8252 -2.3296 -4.5175 -0.3821 -1.4551 1.9328 0.2777 1.3423 -0.184 -0.2805 1.793 2.0378 2.7683 -0.7519 -1.6977 -0.6416 0.3295 -0.1418 -0.0528 0.3823 -0.9562 -0.4036 0.6987 -1.2301 0.609 -0.6565 0.8329 1.758 0.1612 0.1399 0.0928 0.0695 -0.0354 -0.0767 -0.2652 -0.1339 -0.1784 -0.3663 -0.3112 -1.1722 -0.3276 -0.4485 -0.3752 1.16 -0.7549 1.6528 -1.026 -1.0746 0.2366 1.7455 -1.7131 -1.9732 1.4793 0.5664 -1.3696 -0.4001 1.449 1.3745 2.2846 2.5868 -0.139 -0.0392 -0.1756 -0.639 -0.2209 -0.4893 -2.2436 -0.9678 -0.4807 1.4858 1.6538 -0.5666 -1.306 -0.4478 -1.8375 -0.2753 2.7475 1.3159 1.3068 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F5F00000026 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.0935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17980189005329282792 10675989 125 18408882937117407174 1100329 8 18340211906884661777 12166972 35 18201155572383067067 12788726 201 18261949627376756914 13140716 1 18337093593419797762 13590594 115 18409452492308965585 14363568 33 18336271236126467585 14466204 15 18338225072193336602 14790565 3 18410294726641719926 14849402 71 18194130831131698201 14955137 171 18335717069227692195 15081414 286 18341338833177853334 15210252 30 18260827155033489172 15274700 232 16539893162629493742 15320467 1 18338513036976790981 15439362 3 18122900095482106765 15483637 11 17905889171800791125 1601671 61 18412260649090100586 16087824 20 18411422769959341401 16112460 7 18271254931548193977 19427546 62 17041197940198161212 19591789 44 18339636733475466916 19611394 137 18114477755267549923 20642791 105 17978492158514201106 21033648 29 17774430719744039906 21285901 2 17988648450182763214 21304303 64 18410018757670547555 21792964 463 17531829995183777228 21796203 349 18047509765688450057 23559900 14 17979343493282223558 3178227 256 18338251448283723499 350125 39 18267588090730087315 550186 83 17968919981722915408 57307002 19 17982989427523593656 57527358 35 15553298484380134745 6287921 2 17541092499498881957 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 600.42 10.85 6.58 1.11 2.22 7.63 -0.25 -3.5 -0.07 0.84 0.62 1.13 0.33 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.339 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 38 23 73 22 74 52 9 67 66 55 7 75 51 71 63 33 20 62 17 18 47 72 11 24 70 46 13 59 48 69 32 45 19 28 64 16 6 58 54 65 30 44 68 53 39 42 43 21 34 25 3 36 60 49 26 50 8 29 56 15 27 40 37 41 1 35 31 57 2 4 14 61 10 12 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.3 25 -0.15 26 0.54 27 -0.15 3 -0.81 4 -0.57 45 0.15 46 0.15 47 0.15 49 0.15 5 -0.73 50 0.15 53 0.15 56 0.15 57 0.37 6 0.27 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 5 3 7 8 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 23 rings 6 14 16 18 21 25 27 rings 30 2 2 0 0 0 0 0 1 2