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-2.2416 2.1015 3.6065 0.7032 -3.2188 2.9174 2.0815 -3.6245 -2.7974 -3.6087 -2.7817 -3.1873 1.7042 -0.749 -0.93 1.9564 1.2873 1.4126 -0.2207 -3.1295 3.2745 3.5629 0.4674 1.5636 -4.1883 -3.2827 -2.4631 -2.9172 2.194 0.5835 1.442 4.7489 3.6187 3.0722 -2.2593 -3.1736 -2.1323 1.806 1.7178 4.0329 4.0998 0.0084 3.989 -4.6943 -2.4792 -3.9241 -2.4522 -3.1743 2.2964 1.2018 0.9956 1.9068 -1.9934 -1.0278 0.8621 -0.4398 -0.0728 -0.0899 -0.4796 -1.1244 -0.2943 -1.4435 0.9185 -0.3376 -0.6081 -0.7687 0.8362 0.0041 0.1179 -0.8042 -1.9762 0.5154 -0.2683 -0.2953 0.7968 0.2016 0.055 -0.3739 -0.2551 0.404 -0.0385 0.4885 0.5861 1.2956 -0.6658 2.0026 0.0412 1.3755 0.9492 -1.0967 -2.189 -1.9309 -2.2614 1.4666 1.535 0.1738 -0.0274 -1.5203 0.5163 1.8407 -0.5337 -1.886 -2.8072 -2.1554 1.4835 0.184 -1.305 0.7816 1.7913 0.1333 -0.8058 0.1044 0.9836 -1.2993 0.4683 -1.2107 0.0406 0.4693 0.635 -2.864 -1.7048 3.0415 -0.4468 1.9261 1.1744 -0.0065 1.7747 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454FC0D00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.53 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411979166198558506 10074138 170 18190156023119049592 10675989 125 17908144274787387481 10985338 1 17546691913220022493 1100329 8 18120933897807737658 11513181 2 18131633361806716431 12788726 201 18263632034316955306 13140716 1 18339919317387163798 13383665 225 18188506786686519412 13540713 4 18272382962291240406 1361 2 18337954463811419369 14028597 1 17604694702974527298 140371 6 18117847822039531127 14294032 229 18269561714275784652 14955137 171 17543352009100947762 15001296 14 18194678156479321973 15324884 4 17901421959257074377 15400415 2 18193277391150608293 15439362 3 18197782093956521064 15484559 13 17548411510307773407 16112460 7 18410003308932010389 16114785 44 17843661486487131540 16993438 75 18339640152659629971 20587220 17 17197452974697384257 20642791 13 18409448111463234223 21033648 144 18335972091459265788 21133410 38 18130515124870114723 21133410 90 17130992135299447355 21197605 99 18341895173836008911 23516275 137 17130722587225267799 23559900 14 17691682290834429997 23845131 108 18337105666250859829 350125 39 18052817233534232064 4073 2 18409447007672437336 4403749 210 18270673307404049504 5080951 261 17823396335978118617 5104073 3 18264189440559399816 5171179 24 17414135121861105441 5776283 40 18123769564144632670 6009941 240 17387114567626436779 6036956 94 18048316944635778013 653340 110 18339641243064169897 9777508 108 18410572881450494185 9896288 288 18336824316514113954 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 742.2 14.33 6.96 1.39 9.27 2.78 -0.02 -14.31 -4.16 -7.99 -0.32 -0.3 1.32 3.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1618.869 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 111 17 143 63 12 115 105 97 114 59 9 146 121 81 62 124 126 39 72 88 142 21 87 42 44 22 91 52 137 83 134 37 110 130 120 11 118 117 53 6 80 138 100 116 61 33 90 95 145 64 30 56 141 51 58 109 104 89 26 144 46 139 43 103 3 54 69 1 45 41 127 123 71 78 140 7 16 108 119 107 128 99 5 8 79 122 129 32 19 96 40 36 77 76 131 50 57 112 93 136 14 67 4 125 102 38 70 47 28 135 101 73 15 34 29 132 84 25 27 13 75 60 68 24 48 94 98 66 49 74 113 18 20 23 31 106 82 35 65 133 92 85 86 55 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 -0.15 19 0.41 2 -0.68 20 0.28 21 0.06 22 0.57 25 -0.15 26 0.26 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 0.08 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.36 5 -0.81 59 0.15 6 -0.66 67 0.15 68 0.15 69 0.4 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 5 21 23 24 27 28 rings 5 7 10 13 17 18 rings 6 17 18 25 29 31 32 rings 6 30 33 34 35 36 37 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 38 1 0 1 0 0 0 0 1 1