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1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 13 44 1 1 10 1 12 9 45 2 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 76 77 78 79 80 81 -2.109 -5.7432 3.0174 1.0438 -4.2151 1.1014 -0.3235 4.0526 -1.8536 -1.1362 -2.9391 -0.1622 -0.8564 -5.1395 -4.6182 -2.4086 -3.6329 1.914 -5.4698 -6.4011 1.8432 -1.5262 -3.975 2.9234 -1.8617 -3.0825 2.498 4.2839 3.433 0.8528 5.2189 4.7935 1.9636 1.6871 3.2834 2.0538 2.7575 4.2824 2.1644 0.9735 1.1946 0.0037 0.1142 -2.3436 -0.6176 -2.5796 -3.1553 -0.6335 -0.0053 -0.3756 -1.3968 -0.1137 -4.6538 2.4046 1.3141 -6.0554 -4.5566 -6.0554 -7.0437 -6.1531 -7.006 2.777 2.0817 1.2596 -4.9279 -1.2295 -3.3477 -0.2683 1.4396 4.6306 6.2782 5.5265 0.6801 3.5426 2.5956 5.3281 3.0062 0.8821 1.2822 -0.8379 -0.6411 1.2637 1.0056 -3.5324 3.3754 -0.7201 -0.1831 2.9547 4.5729 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3.545 3.8532 -2.619 -2.8282 -3.8317 0.5707 -0.5607 0.8118 -0.2337 -1.4156 1.4264 -1.5777 2.8309 -0.0215 0.8829 -2.8614 1.9678 -1.7554 0.6591 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 035F7C7600000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 162.0581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.898 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 16826428113630361934 11513181 2 18267302217410908223 12422481 6 18045761627925799104 1361 2 18266462194743301871 14040221 310 16974222298459341126 14659021 117 17113810796630171066 20775438 99 17974528543523409765 4093350 32 18339366374696921817 46194498 28 18408886264872860808 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 841.52 10.42 9.28 2.35 10.22 6.3 0.11 -0.75 0.84 -9.81 -2.08 0.91 -1.02 4.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1819.029 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 456.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 72 23 142 31 152 63 51 126 15 96 173 170 111 101 54 174 146 165 134 7 132 95 109 22 103 118 92 70 14 130 30 84 86 91 107 77 138 127 61 166 154 68 78 110 140 137 117 41 34 50 131 108 97 74 145 66 169 119 76 116 37 156 102 82 125 164 123 139 65 85 39 143 113 172 73 161 81 160 58 8 136 159 99 47 56 162 163 64 88 35 57 141 158 129 171 124 17 48 28 128 40 69 144 121 55 25 114 11 106 46 105 151 176 6 93 75 71 5 122 52 43 167 10 149 87 133 60 3 83 147 19 20 67 148 157 168 38 45 120 94 100 90 135 53 153 49 29 21 42 24 80 115 33 89 18 150 104 155 32 27 36 1 44 79 59 16 112 26 4 62 13 98 175 12 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 56 1 -0.36 10 0.28 11 0.3 12 0.27 14 0.3 15 0.54 16 0.08 17 0.09 18 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.17 30 0.54 31 -0.15 32 -0.15 33 0.09 34 -0.15 35 -0.15 36 0.08 37 0.16 38 0.16 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 5 -0.66 6 -0.81 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 14 19 20 hydrophobe 6 16 17 22 23 25 26 rings 6 24 27 28 29 31 32 rings 6 36 39 40 41 42 43 rings 6 8 33 34 35 37 38 rings 43 2 2 0 0 0 0 0 1 2