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6.2691 6.6516 -0.3515 -2.0706 -2.068 4.3939 1.7725 -1.6479 -3.7538 -6.2498 3.6705 3.4504 2.6713 2.4552 -3.8881 0.3807 -0.2387 -4.4153 -2.4443 -4.9379 -2.4391 5.0303 -4.2771 -6.148 -5.1215 4.9199 4.5488 -3.038 -4.7872 -2.6903 4.3277 3.9566 -3.553 3.846 3.1231 4.3775 3.9961 2.9075 3.1965 2.1245 1.7352 2.9728 -4.5 0.0382 0.0664 -5.242 -3.647 -4.5354 -6.9459 -7.0385 5.2859 4.6209 -2.3528 -5.4581 -1.7358 4.2408 3.5805 -3.2628 3.3844 -0.0935 0.1354 -0.577 -2.0677 -0.3017 -4.8085 -1.1037 -2.208 -2.5636 -3.1995 1.9453 -1.2988 -0.8105 -2.4429 -1.9573 -1.7914 -2.27 -2.6043 -1.0209 -1.4286 0.3396 -3.655 1.4036 1.5861 0.5931 2.5769 1.6548 2.3338 1.9676 3.9357 3.3231 2.8362 3.5152 4.2903 3.7663 -0.39 -1.545 -0.7087 0.1193 -3.3845 -2.5698 -1.7341 -2.8843 -1.6852 -1.8487 -3.6068 -1.5751 -0.9202 -3.8086 -0.0659 2.413 0.9444 2.158 1.2281 4.6894 3.6232 3.0315 4.2391 5.3375 4.6859 -0.3702 -1.7109 0.675 -1.3641 1.1395 0.1973 -0.4486 -0.435 0.7271 0.2514 0.5167 0.8443 -1.5694 0.701 -1.7051 0.5269 -0.3921 0.9412 -0.6657 0.8408 -0.2756 0.3713 0.1946 -0.4616 0.3281 0.0439 1.5623 -0.7263 -1.0133 0.0252 -1.0387 2.0089 -0.2799 -0.5269 1.0879 1.114 1.6426 -2.5123 -1.3702 0.4998 1.6369 -2.4986 -1.9799 1.4284 1.6816 1.2538 -1.131 -1.4427 0.0303 0.641 0.9416 2.298 -1.7958 -1.4176 0.4234 -1.4629 3.0738 -0.9968 -0.5568 1.4355 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0270BE4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.084 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18337103454912077088 10763959 59 18342742914612774894 10864689 126 17977105656370126052 11621639 148 18193846075502288979 12107183 9 18043802088157932082 12925494 130 18410851062372268881 13561361 72 18335132133337377724 14251764 38 18410573985183502588 14739800 52 18262228933158210251 14790565 3 18265616468843839009 15001296 14 18263074569332598544 15320291 9 18268983348888926144 15320467 1 18409166575977478405 15419008 145 18191850410062557168 15968369 153 18056468684962024141 15975801 100 17386842821220143956 16067690 210 17896588681855696705 16112460 7 18127138476356655041 16708801 149 18340475716550484809 18393751 57 18334863784508542315 21859007 373 18342450474732049288 22122407 14 18335706052679010202 23516275 100 17907284808476141825 2838139 119 18341607118362998854 325973 47 18339360872090253024 3298306 158 18272082855055530568 3552219 110 17701550722001994019 373842 8 18191306176954099709 4144715 1 18335990882516380370 437795 96 18411979199714395241 44249763 50 18059563711294375646 508180 173 18050302379230704450 508706 21 18410572928721566612 550186 72 17907293604769039527 6086070 43 18343589517160333006 6176135 31 18408882957859761345 653340 110 18337107985633225276 6700243 42 17766039272834357535 7808743 9 18336263449382447547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.88 16.82 6.33 1.39 4.99 1.26 -0.05 11.41 0.45 -4.23 0.59 1.69 0.2 2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1448.245 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 368.2 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 39 103 88 20 172 50 116 123 161 170 152 15 107 181 176 29 22 142 189 82 8 112 174 130 10 64 84 78 52 188 91 114 72 156 106 144 28 122 9 160 135 98 37 119 175 38 126 46 125 111 49 109 62 90 3 162 117 110 54 26 17 47 63 149 70 129 147 83 35 95 153 93 11 32 164 53 44 138 163 74 120 13 143 43 41 184 157 55 150 92 61 115 12 79 18 99 77 141 187 86 159 36 146 16 171 23 169 124 27 59 154 42 94 168 81 2 96 182 166 6 75 57 87 56 167 80 180 104 65 148 51 105 179 31 177 128 40 85 155 178 108 21 100 121 30 68 185 133 19 66 186 76 127 89 132 145 34 118 140 151 7 136 113 60 183 131 97 101 24 165 48 102 58 25 4 158 173 33 137 71 5 73 14 45 134 69 139 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.45 10 -0.73 11 0.03 12 0.36 13 0.36 14 0.3 15 0.3 16 0.36 17 0.57 18 0.36 19 0.18 2 -0.65 20 0.57 21 -0.18 22 0.69 23 -0.01 25 -0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 49 0.37 5 -0.57 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.66 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 11 21 24 25 26 rings 5 9 10 16 20 22 rings 6 23 27 28 32 33 35 rings 6 24 26 29 30 31 34 rings 6 7 8 12 13 14 15 rings 35 1 1 0 0 0 0 0 1 4