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1 33 5 29 37 51 1 1 34 4 24 30 52 1 1 35 5 31 25 53 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 4.3555 3.8224 4.4667 0.1153 -0.9846 -0.8447 0.656 -1.9807 -2.0554 2.9255 2.3395 4.9435 4.1946 -3.45 -3.3897 5.2744 3.5427 4.3115 4.8299 -1.2909 -7.0626 5.8267 3.3228 -1.1185 -3.0754 -2.3729 -5.2174 0.0185 0.1487 -0.7778 -1.2858 0.8922 0.0391 -1.0154 -1.6681 2.1921 1.3344 -2.3893 -3.8534 0.0305 -3.6807 0.0302 -4.9822 -1.2557 -5.8615 0.5671 0.7893 -0.183 -1.4053 1.107 -0.2739 -1.9148 -1.2724 2.7915 2.0217 1.6383 1.1867 -0.2877 0.5862 -1.7464 -1.9573 0.9819 -3.0446 -3.2752 -5.7934 0.9473 -5.4166 6.1782 3.3736 5.7755 1.9201 -2.7548 -0.8752 2.2298 -1.5705 4.8569 -4.1403 4.7813 -3.7962 2.2023 -3.057 0.6634 -1.3169 1.8694 0.1112 3.1512 -2.41 1.7393 -3.8435 -0.7489 -0.9548 -1.6618 -1.1029 1.7453 -1.2954 0.5666 -0.4202 4.5965 -2.8499 4.0672 -2.6616 3.4018 -2.5747 2.6229 -1.4399 3.3483 -2.0743 1.4309 -0.4919 1.2058 -1.9442 0.3833 -1.8663 0.0051 -1.0476 5.5157 -2.1063 4.1299 -2.5269 3.3434 -3.476 2.5271 -0.5339 4.2398 3.3058 -1.1225 -1.9156 5.1563 -4.29 5.7138 -3.9463 1.4711 -2.5509 0.326 0.1516 -0.003 -2.3873 3.2513 -3.1459 -2.6144 -0.1425 1.076 -1.089 -0.9113 0.2075 -1.9912 -1.6932 0.4871 -1.4846 -0.8449 0.502 -0.9694 0.4399 1.1006 -2.6691 -0.6498 2.6313 1.3467 0.8483 4.2196 -0.0963 -1.4709 -2.0328 1.0142 -0.8298 2.6533 -1.3862 -0.8847 -1.4287 0.2892 -1.8777 -1.2422 0.0656 -0.1167 -1.0539 -0.4507 0.6799 1.5506 -1.6989 1.5806 0.2422 2.6317 0.5276 3.2518 -0.3312 -0.6605 -1.9165 1.2085 -2.9557 -2.3151 0.6076 -0.7372 -1.5297 -0.6642 0.6282 0.2335 1.75 -2.7301 -2.6515 0.6318 -0.5314 1.1447 0.8772 3.0542 -1.9977 3.0586 1.3717 -0.282 3.2574 -1.6988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B1398D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.4351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 132.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18200317602773560974 10675989 125 18265052629437367156 11578080 2 15143727010679707943 12156800 1 17255347745290677176 13165054 189 17692834592507063953 1361 2 18336550516037267160 13642711 20 17604417617401320571 14840074 17 18271254905820152747 15001296 14 18340486789023048611 20764821 26 18193839245918498188 463206 1 18050851323237725292 469060 322 18269568156320429971 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 800.32 10.78 6.46 2.77 0.54 4.65 -2.24 -5.14 2.42 -3.2 2.19 0.9 -0.6 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1648.81 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 460.3 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 122 183 130 192 152 13 129 108 140 99 136 37 127 172 185 5 123 83 168 18 16 166 149 45 104 8 159 170 184 181 39 72 137 94 133 6 27 182 171 10 150 56 160 158 144 63 116 113 161 14 36 191 12 151 97 163 52 54 19 188 193 187 146 157 77 48 93 3 121 126 71 189 169 80 91 145 2 84 190 15 86 101 82 38 179 111 186 148 117 22 96 103 67 11 155 31 98 180 57 9 139 20 125 24 40 132 66 143 176 178 76 119 167 114 29 138 141 164 34 70 120 49 58 142 61 107 23 73 47 154 134 59 50 131 128 109 175 147 88 7 89 102 112 115 26 79 4 44 78 41 95 87 156 65 173 90 25 60 53 46 118 81 51 55 21 75 165 135 177 17 62 35 74 69 106 92 174 85 42 110 32 43 162 64 33 30 153 68 100 105 28 124 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 58 1 1.51 10 -0.55 11 -0.55 12 -0.54 13 -0.54 14 -0.57 15 -0.57 16 -0.77 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 -0.57 22 -0.77 23 -0.7 24 -0.47 25 -0.47 26 -0.49 27 -0.49 28 0.28 29 0.28 3 1.51 30 0.28 31 0.28 32 0.28 33 0.28 34 0.58 35 0.58 36 0.28 37 0.28 38 0.69 39 0.69 4 -0.56 40 -0.04 41 -0.04 42 -0.14 43 -0.14 44 0.62 45 0.62 5 -0.56 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.5 69 0.5 7 -0.68 70 0.5 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 26 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 26 donor 1 27 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 4 28 30 32 34 rings 5 5 29 31 33 35 rings 6 24 26 38 40 42 44 rings 6 25 27 39 41 43 45 rings 45 8 8 0 0 0 0 0 1 6