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53 54 55 56 57 58 59 60 61 62 63 64 65 3.7655 9.8354 -2.4695 2.1017 4.2836 -3.9945 -4.683 -5.5603 -1.3699 0.9904 -0.2284 -0.9162 0.5135 -0.1504 -3.7728 3.4322 -5.2761 -5.9532 -6.3099 5.6946 -6.9609 -7.6412 6.4037 6.377 -8.2872 -8.6281 -5.4932 -5.9116 7.7952 5.6988 7.7686 8.4776 10.4687 -1.7043 1.3571 -0.6088 0.4864 -0.2644 -1.763 -0.1489 1.362 0.2355 -0.8535 -2.2906 1.9059 3.8311 -6.7205 -7.9387 5.9052 -9.0515 -9.6576 -5.5851 -4.5338 -6.2953 -6.3802 -6.6195 -5.0158 8.3584 5.0154 5.1388 6.4016 8.2364 11.5468 10.175 10.2999 -1.9307 0.2688 -0.9793 -0.3264 0.345 0.7326 -1.5766 2.4549 -0.0462 -1.2357 -0.7071 0.4635 -1.766 -0.5842 -0.5883 -0.7513 1.0708 -1.204 0.149 0.3414 -2.1561 0.527 1.5318 -0.8733 -1.7882 -0.4453 3.1118 3.22 1.5074 2.8473 -0.8977 0.2927 -1.0077 0.8083 -2.0882 -1.1656 0.0666 1.3333 0.8234 -2.6242 -2.1411 -0.12 -1.3653 -1.9759 0.6573 1.2526 -3.214 1.5677 -1.8371 -2.5536 -0.1576 4.1993 2.9066 2.763 4.1747 2.6738 3.4333 2.4289 2.8697 3.0371 3.6782 -1.8747 -0.8393 -1.653 -1.4833 0.462 -0.1669 -0.6602 0.4244 0.2096 -0.3254 -0.3059 0.0199 -0.8097 0.5877 -1.5854 0.5604 -0.7662 1.3736 -0.4207 0.3728 -0.0892 -0.0703 0.0498 0.1125 0.0629 0.2962 -0.0485 0.1797 0.3081 0.4249 1.3062 -1.1558 -0.1423 -0.1234 0.0856 -0.0753 -0.0907 -1.4126 1.1732 -2.5065 -1.8938 0.408 1.1558 -0.5993 -1.3514 2.2894 1.6899 -0.6934 0.2673 0.1562 -0.0244 0.3898 0.3027 0.407 0.6146 1.2144 1.7939 1.9646 -0.8946 -1.7889 -1.7482 -0.2678 -0.9788 0.7983 -0.2506 0.145 -0.1811 -0.9256 0.8814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C2CCC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 124.1549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.831 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343302574521183143 10076449 9 17275105037629541227 100830 39 18411981330572256681 10299344 5 18411135852921170746 10369192 42 18273211997925990935 10580692 12 18411700980444194558 10674148 151 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17968098676718165779 4073 2 18186805806794398706 4098825 35 18409445861005476280 4325135 7 18334575758973117967 5283156 175 17489872635968526702 5758199 1 17821446854701684898 59682541 35 17240484731800635139 6126387 218 9943809984546566574 6691757 9 15864079766892894049 67123 10 18408323298298973402 9831232 110 18196372512077430750 99344 41 18413389822268457558 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 637.5 34.51 2.65 0.95 40.53 2.21 -0.05 1.74 1.23 -3.58 -0.04 -0.69 0.14 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1363.515 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 69 155 53 94 114 93 183 187 175 166 113 102 26 176 146 150 189 89 81 153 163 197 138 167 172 83 71 152 190 136 44 87 115 111 36 117 41 74 129 70 78 120 193 108 31 58 170 73 122 180 64 103 30 185 42 90 179 67 161 139 169 75 110 45 159 85 145 125 157 62 127 160 77 25 96 181 65 178 101 195 140 23 35 84 19 168 27 104 188 118 196 16 105 14 149 32 130 184 123 192 144 112 156 21 51 142 148 52 107 158 63 55 60 79 24 137 164 38 7 82 128 66 99 131 121 47 133 72 22 141 98 91 76 132 134 29 46 147 5 174 59 28 61 88 165 109 11 124 154 56 86 13 151 162 68 116 12 182 135 37 119 80 126 18 54 95 43 173 15 49 20 106 92 10 186 17 57 50 191 48 100 8 177 97 194 2 4 34 9 40 171 39 33 3 6 143 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.3 15 0.72 16 0.69 17 0.41 18 0.31 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.37 29 -0.15 3 -0.87 30 0.14 31 -0.15 32 0.08 33 0.28 4 -0.73 44 0.4 45 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 58 0.15 6 -0.62 62 0.15 7 -0.62 8 -0.84 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 4 3 6 7 15 cation 6 18 19 21 22 25 26 rings 6 20 23 24 29 31 32 rings 6 6 7 15 17 18 19 rings 6 9 10 11 12 13 14 rings 33 0 0 0 0 0 0 0 1 12