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5.9452 6.0484 -0.5872 -1.6602 0.0553 0.2013 -1.3493 -3.0357 -2.6987 -2.1528 -0.7156 1.4289 -2.1242 -4.6673 -4.0327 -6.5714 3.4095 3.3813 -7.1067 -6.2689 -7.3059 5.7446 6.2959 6.975 5.472 -0.1506 0.495 0.8925 -0.9471 -1.9415 -1.2032 0.1568 -0.6001 -1.1469 -2.6711 -2.2506 -3.2838 -0.8904 0.5504 1.7072 -0.0538 0.2453 2.2597 0.4988 1.6557 1.3793 -0.8016 1.4667 2.2465 -0.7143 0.4199 2.6813 0.4821 -0.7311 -0.8027 -3.1031 -2.953 -1.8182 -2.7537 -4.0871 -3.7555 0.9612 2.1985 -0.9557 3.1626 0.0197 2.1955 -1.71 2.9693 2.7554 1.4719 -1.5285 3.2895 2.3992 3.3018 1.6396 0.5384 1.855 2.7311 0.3956 0.4268 -0.4945 -0.6227 -2.0191 -2.0836 -0.0447 -0.8593 -0.1759 0.7844 0.0234 0.867 -0.2327 -0.6552 0.1884 -0.5726 -0.6224 0.4156 -0.3634 -1.2982 0.6745 0.285 -0.7807 -0.6637 -2.3705 -2.7296 -2.1903 -2.9908 -0.6609 0.8137 -1.1758 -0.2261 -0.9785 -0.0534 1.4523 -1.243 0.2613 -1.1264 0.7463 -0.6576 -2.2128 -1.5981 1.1793 0.0952 -1.292 -1.4752 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03302A9600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.2904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18130793351754167615 11315621 136 10015325528591568044 11370993 144 17603304856358741562 11961588 58 18341604923924380361 11991303 11 18131349738924390399 12107183 9 18263915554537024538 12166972 35 11672060857283095650 12596602 18 17676207987132676009 12760667 363 7997971262969508705 12969540 114 17846210047255946757 12977781 61 18043555849140494707 13103583 49 11963686465259297141 13149001 5 17059476561100666139 13257819 101 18188763943214969357 13533116 47 16988000480002313590 13583140 156 18261967343800354898 13911987 19 18059859454706000193 13941219 33 16008742494632019858 14251764 30 9655279441963331549 14674994 50 12822432662849396829 14767858 380 17560792213585368109 15238133 3 17168155511341237468 173720 79 18129648721453177586 17492 54 17774994658082555941 17980427 23 17822018610023547237 20157964 124 18337671901911921127 20511986 3 18339353163145436424 21033648 29 16081931413431832061 21403212 168 15213016017242987369 21639891 77 18057607762366945651 22950370 63 8862649210154045389 23227448 37 18339364166334469589 23559900 14 18117560613281812027 2838139 119 18334007260038300485 3633792 109 17987519199932124350 4073 2 17095533937143338808 437815 12 9367334934819280125 484985 159 9295299335271874045 484989 97 17559099081843430271 5104073 3 17895747526360845864 5951187 136 17038081937778813069 6327066 14 18410570669969812941 7237137 82 17845651585385341351 9981440 41 18041289790103113955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.65 15.79 2.94 1.65 13.61 0.94 -0.32 -13.67 0.89 -1.43 1.51 -1.4 0.56 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 298 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 109 96 102 138 29 150 32 63 144 20 84 151 149 31 14 70 148 119 110 130 43 114 147 65 143 75 58 80 97 48 126 132 5 17 112 99 72 91 118 127 69 104 47 21 117 71 30 133 146 89 90 64 19 78 27 140 136 121 74 82 115 77 13 128 142 66 50 36 39 16 108 26 124 60 81 55 46 6 9 105 2 79 33 37 137 51 49 88 131 56 25 139 120 123 93 87 141 95 122 106 111 18 107 98 134 4 54 23 101 7 53 125 129 44 103 116 68 73 10 85 76 8 57 15 35 94 42 24 135 61 59 86 67 41 38 83 145 28 40 113 3 100 22 45 34 52 92 11 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 1.45 11 0.36 13 0.57 14 -0.01 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.19 20 -0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 25 -0.15 26 0.19 27 0.14 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 5 -0.57 6 -0.85 7 -0.55 8 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 14 15 16 18 19 20 rings 6 17 21 22 23 25 26 rings 6 6 8 9 10 11 12 rings 27 1 1 0 0 0 0 0 1 3