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2 1 14 3 13 15 44 3 1 16 2 18 21 47 3 1 22 2 24 29 52 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 3.3238 -0.3292 -6.7273 -2.7359 -0.1973 -5.9773 -5.1763 3.3936 3.8268 -4.4713 1.3393 -5.5476 -6.822 -6.4818 -4.9923 -0.7566 3.2744 -2.1779 2.0801 -3.143 0.1529 1.076 1.8512 1.6784 -5.5354 4.2755 2.8153 3.982 1.338 2.5462 2.1245 3.0021 2.4865 2.7783 0.4127 2.71 0.6363 1.7849 3.204 4.9784 -5.3653 -7.015 -7.6962 -7.0789 -4.4622 -4.8216 -0.7823 -2.4854 -2.2381 2.3822 1.3831 1.5229 4.5745 5.1961 3.9122 2.0825 3.6627 2.3678 4.8401 3.2982 4.3479 -6.4544 2.704 1.9844 3.5137 -0.4837 -5.9761 -0.0826 1.9524 2.1606 3.5282 3.8267 5.7864 5.2992 4.7707 -0.8902 -0.1424 -0.2608 0.0316 2.8927 -1.9027 -2.0388 -1.4189 -4.1341 0.6039 2.5251 0.1224 0.7173 0.934 1.2504 1.182 3.5396 1.2952 3.747 0.5862 2.2635 -0.3757 1.6744 0.2677 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MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 154.4809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.204 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18268165295521773763 11093857 5 18047206416791330115 11552529 35 17110996046921152034 11763715 3 17907873807790146834 12166972 35 17896606080826286158 13009979 54 17832716664466623294 131258 43 18050024198890120678 133893 2 16377249194318006054 14068700 675 18046348522722347350 14955137 171 18338230453967089530 15001296 14 17917724513063242381 15927050 60 18124869307869271506 19319366 153 18335997444508230735 21421861 104 18272090470127686833 21716022 299 17901695698950816854 21796203 349 18122936164627606323 22393880 68 18341906224892174773 23559900 14 17676773085123379635 24204213 148 18051111877334441103 376196 1 17628915922196394568 44280117 145 17116085694910993822 44802255 64 15726210995001738270 513532 50 18060143162859963612 57527452 28 17895200979045490700 6669772 16 18268986673809823780 9896288 288 17042882963918090536 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 768.13 13.07 6.2 3.16 32.92 2.59 -3.42 1.05 1.52 -11.06 4.07 -4.68 -0.15 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1632.418 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 429.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 59 177 133 52 96 120 47 31 144 117 124 103 21 32 106 34 89 33 182 77 122 73 57 60 155 28 94 55 104 68 132 91 83 84 99 162 146 134 118 17 71 168 81 23 72 152 42 108 127 79 62 98 165 38 142 64 105 185 78 14 143 130 100 184 43 159 171 167 46 111 153 90 30 27 48 18 54 158 176 161 87 39 109 123 51 112 186 164 154 75 29 69 85 137 82 12 97 56 170 119 13 6 44 74 178 151 129 8 115 76 145 180 53 113 35 181 102 80 58 138 3 20 114 166 63 174 140 4 66 50 149 86 160 67 10 61 7 24 93 11 175 95 150 26 169 163 157 70 16 148 125 9 128 110 25 173 36 121 179 37 92 41 65 183 22 88 156 49 116 107 5 40 131 19 136 141 135 139 126 45 2 172 147 15 101 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.18 10 -0.66 11 -0.48 12 0.36 14 0.28 15 0.3 16 0.34 18 0.06 19 0.3 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 25 0.66 29 -0.14 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.18 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.57 6 -0.65 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.5 68 0.15 69 0.15 7 -0.57 8 -0.36 9 -0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 25 anion 4 17 26 27 28 hydrophobe 5 10 12 13 14 15 rings 6 23 24 30 31 32 34 rings 6 29 33 35 36 37 38 rings 7 2 11 16 21 22 23 24 rings 40 4 1 3 0 0 0 0 1 2