70202657 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 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 19 20 20 21 21 23 23 24 24 26 28 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 16 25 28 26 30 27 31 25 12 13 16 14 15 17 17 20 18 25 49 17 22 22 52 53 14 37 38 15 39 40 41 42 43 44 18 19 45 46 47 48 21 23 22 24 26 50 27 51 27 29 54 55 32 33 56 57 58 59 60 61 34 62 35 63 36 64 36 65 66 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 18 9 16 19 45 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 -2.992 -6.1091 7.428 8.9006 -4.0454 -1.0995 1.7059 3.5791 -4.5637 3.6669 5.6588 -0.4744 -0.2111 1.0238 0.9498 -2.4642 3.0463 -3.3136 -3.4617 4.8732 5.629 4.9608 5.5078 6.9815 -4.8327 6.8523 7.5903 -6.5173 -7.9331 7.3617 9.8649 -8.1925 -8.9899 -9.5088 -10.3061 -10.5656 -0.9524 -0.6463 -0.7761 0.1637 1.1933 1.4106 0.5751 1.5803 -2.9132 -4.1156 -2.4973 -3.9054 -5.2914 4.9456 7.5796 6.63 5.1111 -5.8544 -6.4406 7.8682 7.8681 6.32 10.8599 9.7157 9.8047 -7.3777 -8.8007 -9.7109 -11.1291 -11.5905 -1.137 -0.0433 3.0582 1.221 0.0939 -1.5196 -1.1052 0.2714 -1.614 -1.8279 -2.546 -2.0704 -0.8414 -2.3209 -0.148 -1.6004 -0.8781 -2.3111 -3.7728 0.4959 -0.4242 -1.5717 1.6567 -0.179 -0.4664 1.9078 0.9892 1.1402 1.4655 4.1942 0.742 2.2935 0.9398 2.5959 1.2421 2.0702 -3.0095 -1.3447 -0.115 -1.607 -3.1178 -2.6688 0.6537 0.3082 -2.1964 -4.2798 -4.29 -3.9031 -1.9504 2.387 -0.8745 -2.7244 -3.3451 1.973 0.9787 5.0278 3.9899 4.4763 1.009 1.208 -0.3473 2.7074 0.2918 3.2402 0.8323 2.3053 -2.1962 0.3 -0.7893 0.6855 1.2984 -0.9033 -0.3216 -0.4805 -0.1869 0.6993 1.7256 0.3014 -1.8437 0.129 -1.1342 -1.1825 -0.0188 -0.1574 -0.5079 -0.1932 0.5515 0.9691 -0.6289 0.8458 0.5428 -0.3402 0.3979 0.9953 0.6195 0.0704 -0.2508 -0.4725 1.3627 -0.8216 1.0137 -0.0783 0.5892 1.1057 -2.4375 -2.5342 -0.6053 1.0941 -0.4864 -1.9065 0.8527 0.2099 -0.5143 -1.5021 -0.811 -1.209 1.4283 1.5035 2.0237 0.7292 2.0777 -0.4237 1.019 0.2533 0.1157 -1.23 -0.3394 -1.0605 2.2144 -1.6722 1.592 -0.3501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F352100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 135.0603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.858 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261114050248111111 10029044 110 17774165583978172001 10429389 143 18337108961793905941 10930396 42 17240482508078753261 11578821 258 18411138018297552593 11607047 74 9727047869139672026 13530399 1 18263087764137140652 13673619 4 12396306963434346007 13947947 19 18060416937382552297 14394314 77 18335138742959574652 150020 25 13398621754618998029 15183329 4 13326586167988590398 15274700 208 17632281411135087448 15347590 135 16081083762248245441 15461852 350 17418087750678741791 1577012 14 18341890797058898047 15840311 113 18335706000775567895 15890870 6 18343021073906258161 1818759 1 10665228146601175561 19302320 297 18259987080694556340 19315958 150 18410578349313627159 21585482 111 18339644550854645932 22002106 203 10231214598356557724 22149856 69 17603590729366073798 23576562 1 15984521426298983617 24771293 8 18408884045271802255 25242607 90 12685099215496402497 306946 40 16558457665835309642 3711267 37 18271537445912342969 3918712 181 18343303665137070729 406291 66 8646771084435322369 4258327 124 18202567281009915243 4403749 210 18410017667757300131 54039377 194 8430314637143375257 5719381 82 10737287948304930553 9980921 7 18408318888069051061 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 681.63 38.16 3.76 1.3 39.16 0.71 0.19 40.45 -8.09 -1.09 0.37 0.78 -0.32 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1459.494 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 375.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 136 124 139 168 185 34 161 188 122 98 184 131 182 178 142 108 187 64 91 54 113 140 116 165 117 147 154 58 87 92 128 84 102 172 130 83 9 169 65 193 174 59 158 162 94 127 93 66 37 85 57 118 47 67 132 38 145 48 194 105 82 60 62 73 95 103 190 152 107 153 78 49 115 100 138 126 21 123 160 46 134 56 12 180 25 149 63 23 143 89 170 141 135 86 69 144 36 120 156 112 104 24 81 129 11 40 27 75 22 189 90 74 164 146 88 44 39 42 101 32 99 177 18 55 121 166 14 26 110 70 77 163 119 76 191 5 30 41 50 68 71 137 20 35 31 3 33 179 2 173 155 183 17 15 192 125 109 175 176 96 13 150 114 167 171 29 97 8 28 16 186 61 133 181 53 10 51 43 72 106 80 4 159 19 157 148 45 6 151 52 111 7 79 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.57 10 -0.62 11 -0.9 12 0.3 13 0.3 14 0.37 15 0.37 16 0.57 17 0.72 18 0.36 2 -0.43 20 0.31 22 0.41 23 -0.15 24 -0.15 25 0.78 26 0.08 27 0.08 28 0.42 29 -0.14 3 -0.36 30 0.28 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.4 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.84 8 -0.62 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 9 donor 4 7 8 10 17 cation 6 20 21 23 24 26 27 rings 6 29 32 33 34 35 36 rings 6 6 7 12 13 14 15 rings 6 8 10 17 20 21 22 rings 36 1 0 1 0 0 0 0 1 6