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59 29 27 62 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 3.281 -1.8915 10.2416 -2.5565 -0.545 -4.5948 -5.2766 4.8798 -3.0293 -0.0769 -1.3941 0.36 -1.875 -2.933 -2.7189 -3.2862 -0.9406 -4.2904 -1.8818 -4.1315 -2.8076 -5.0864 -4.33 -2.2712 -0.5441 -4.5291 -5.6328 -3.6024 -5.4819 -6.4269 -6.7818 1.1745 1.5711 2.0207 3.6606 -0.1262 2.8142 3.2638 6.021 7.1983 8.1929 7.2978 9.287 8.3918 9.3865 -1.4846 -2.6944 -3.9713 -1.6788 -3.3512 -3.2752 -3.9413 -3.7438 -0.9003 0.0789 -1.268 -2.2746 -2.4896 -3.4144 -5.5539 -3.9387 -6.3763 -7.0804 -0.6984 -7.7578 0.9101 1.7281 0.5755 3.9057 5.8519 6.2159 8.1277 6.5296 8.4694 10.2384 -1.472 -5.477 -0.6691 -4.4206 -5.2867 1.1832 -3.7557 0.3782 -3.6843 2.3795 6.2495 4.5973 -6.928 -5.9438 -5.0726 -7.2661 -6.7251 -3.1451 3.9995 3.4097 3.0445 2.4348 -1.695 5.328 3.6999 4.722 0.4211 5.6659 -0.9513 2.4804 1.1726 1.8676 0.6026 2.6239 0.8505 5.8342 0.0942 2.1155 1.1403 0.2211 0.2034 -0.616 -0.6515 -1.4711 -1.4886 -7.7447 -6.9805 -5.8908 -5.1122 -5.4296 -8.143 -7.5064 -6.4412 -7.6251 -6.5055 -5.8916 -3.0956 2.0225 -1.228 5.0461 6.6866 -1.4612 3.3393 1.6739 0.8306 0.0143 3.6049 6.5812 2.7121 1.6583 1.904 0.8485 -0.6096 -2.1229 -2.1542 0.9121 0.8457 -2.0893 1.5891 0.334 -0.6843 -2.0551 -0.8367 -1.4664 0.6801 1.3258 1.3317 1.8733 -0.5016 -1.7244 2.3307 3.0568 -1.6561 0.6543 -0.0229 0.1995 -0.4896 -1.3127 0.8908 0.8962 0.2076 -1.1188 0.6598 -1.4248 -0.7949 -1.2034 0.302 0.7359 -0.509 -0.4517 1.5227 0.359 -0.8857 -0.4491 -0.3052 -1.2831 0.8062 -1.1497 0.9394 -0.0383 1.2554 -0.7585 -0.1606 -2.0637 -2.5447 2.9873 1.4885 2.8869 3.6793 2.7226 3.6878 -1.1256 0.0117 -0.9611 0.0456 0.8327 -1.7788 -0.7362 1.0661 -1.5189 1.369 -0.8736 1.873 -1.5282 0.5049 -1.2114 -2.1551 1.5748 1.8047 0.0652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AF03500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.4619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.313 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 162 18411415077614839994 10100884 174 18411414004146737998 15264996 142 18340782510870458499 15461852 350 18199754653189618948 15890870 6 18410286983596615493 19301676 85 17980183508241143143 19611394 137 17989200430932777952 21675837 1 17832703470776405370 42626532 9 18049722120374490011 49967989 163 18337966653233943806 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 875.25 23.01 13.95 1.97 69.04 17.95 -0.42 2.1 13.01 -26.77 -10.69 -1 3.14 -1.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1878.398 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 489.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 148 48 162 90 160 11 150 40 34 43 69 89 145 81 167 83 53 154 149 134 172 108 138 99 1 15 50 127 27 156 77 159 6 75 31 136 67 140 84 124 41 133 71 129 93 171 79 70 94 56 7 3 112 82 164 72 78 158 76 170 73 62 52 137 80 88 169 135 106 37 125 123 116 29 33 32 163 126 173 60 59 143 64 54 21 91 92 95 47 85 157 105 35 23 161 30 19 119 103 51 22 87 74 151 66 49 146 155 9 109 118 12 174 104 166 20 165 36 115 17 122 111 61 144 57 28 24 46 39 68 110 168 153 58 4 96 141 10 26 131 65 45 117 130 63 97 25 44 132 18 114 107 142 147 5 100 55 128 16 139 8 98 120 86 175 101 13 113 14 121 38 152 102 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.18 10 -0.6 11 -0.62 12 -0.62 13 0.11 14 0.11 15 0.3 18 0.62 2 1.09 20 0.05 21 -0.15 22 0.09 23 -0.14 24 0.31 25 0.41 26 -0.15 27 0.09 28 -0.15 29 -0.11 3 -0.19 30 -0.15 31 -0.15 32 0.1 33 -0.15 34 -0.15 35 0.08 36 0.47 37 0.18 38 -0.15 39 0.42 4 -0.65 40 -0.14 41 -0.15 42 -0.15 43 0.19 44 -0.15 45 -0.15 5 -0.65 57 0.37 58 0.15 59 0.15 6 -0.28 60 0.15 61 0.15 62 0.15 63 0.15 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.36 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 10 12 25 cation 3 11 12 36 cation 3 13 16 17 hydrophobe 5 6 22 27 30 31 rings 6 11 12 19 24 25 36 rings 6 19 20 21 24 26 28 rings 6 32 33 34 35 37 38 rings 6 40 41 42 43 44 45 rings 45 0 0 0 1 0 1 0 1 6