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2.8076 -1.0506 3.8846 -1.9131 1.6723 -0.6981 3.6943 -2.2931 3.2377 -3.1741 2.7053 -3.2573 3.3179 -3.9068 2.2975 -4.092 2.8982 -4.73 2.3921 -4.8255 1.7594 -0.6671 2.8507 -0.2059 4.0078 4.8077 -1.1095 -2.7879 1.839 1.7383 -0.4515 -1.589 4.637 2.9372 -2.8019 -1.3884 0.3268 4.1403 -1.8333 3.7135 -3.8443 1.8972 -4.1704 2.0687 -5.4696 -4.811 -3.0439 0.6358 1.4594 2.9585 3.3208 3.0247 1.1655 1.3143 2.6793 2.7165 0.5815 0.5057 3.3094 3.6008 -0.9225 -0.9029 -1.527 -0.8556 -0.7271 0.3021 -2.9126 -1.9889 -1.3018 0.3361 -3.4859 -1.9569 -2.6805 -0.7939 0.9162 0.8028 3.1298 2.6506 1.0423 0.755 0.4602 0.9636 4.3941 2.9632 4.6183 3.7296 -1.377 -1.1265 -1.415 -1.4723 3.4277 3.9251 4.2024 -3.5526 -2.902 -0.6813 1.2383 -3.1271 -0.7685 0.8935 -1.3839 0.2536 -0.0349 -0.3011 2.0083 -0.7172 -1.0772 0.893 -0.9527 1.2941 -1.8192 2.1189 -0.1424 0.0955 -1.97 1.6807 -0.6734 0.4656 0.3463 -0.3191 -0.4822 0.0895 1.5528 -1.4391 0.7186 -1.0366 1.7367 -1.7979 -1.6156 0.3791 -1.952 1.9891 -2.8055 -1.251 2.8623 2.5986 -0.1015 0.896 0.4263 -0.5323 -2.2954 -2.7369 2.5053 1.435 -1.6535 -0.2519 2.2936 -1.2668 0.676 2.3504 -2.0401 2.6723 -2.6719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04078E3C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.9879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.963 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112662 9 16697778046299904912 12553582 1 17900555479770253576 12788726 201 18129955468508231225 13911987 19 17901964258818793892 14114206 34 16809559535165227386 14114207 22 16156199141732348232 14117953 113 17618782453778010461 14251757 17 17822835542630809389 14279260 333 16162742043430164850 14468879 13 15068632577919841971 14674994 50 16886929900785065782 14918310 93 15223478183428436571 150020 26 16341754776328463095 15003188 105 18337101379994805094 15721738 15 18116412801000665567 17134984 74 18049991492529253023 17809404 112 18266714944640775880 19026451 147 18338507638160610882 20028762 73 18341611564566273364 20764821 26 17039794963202441943 20775438 99 17832095582036224437 20775530 9 18341334370806871338 21133410 171 17977907325048791879 21315764 21 15431444893372965666 238 59 18187652469707751546 25222932 49 17914042364185050559 4017518 198 16537910747516414462 444735 86 17407378700423984215 44880168 125 17266951930944714062 4573279 73 17901689085529823502 463206 1 17981892148613568527 6438754 60 18341046402351350885 7471813 234 18189048690856947858 86090 222 17761216918034803011 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 553.8 10.08 5.4 1.99 6.73 0.04 -0.18 -6.94 5.17 -3.49 -1.1 0.53 -0.27 -2.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1193.292 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 9 165 11 116 152 30 164 23 43 4 18 170 35 135 104 78 140 79 89 77 74 17 13 118 175 45 5 66 47 2 110 171 94 34 21 107 158 124 8 80 91 16 50 150 71 105 112 25 6 93 56 62 38 121 49 57 90 24 29 48 85 36 72 82 46 160 92 28 156 131 145 58 67 139 97 115 22 84 87 119 63 98 144 59 161 54 166 65 159 147 122 15 148 95 55 149 157 113 120 137 111 114 100 167 123 44 19 155 133 3 143 20 138 42 33 7 75 169 130 76 154 151 51 163 64 101 129 128 83 73 103 127 134 177 136 32 31 27 88 70 146 26 96 142 61 37 125 173 141 102 86 162 53 60 172 99 153 109 14 41 126 69 132 108 168 176 117 40 68 39 12 106 52 10 81 174 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings 29 4 2 2 0 0 0 0 1 1