66879113 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 10 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 5 9 6 8 9 7 12 28 9 13 13 7 22 23 24 25 11 26 27 13 14 29 30 31 32 33 16 34 35 15 17 18 36 38 39 40 19 37 20 21 20 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 1.958 2.7982 1.8602 0.5703 0.3856 2.6696 1.9879 4.12 1.7734 -1.6015 5.0276 1.1827 -0.1618 -2.4668 -2.8 1.0545 -2.9432 -3.6096 -3.7531 -4.0861 -3.9659 3.6574 2.0944 2.5771 0.9978 4.5956 4.0463 1.3411 -2.0365 -1.5991 6.0123 5.1664 4.6199 0.18 1.7434 -2.4264 -2.6908 2.0382 0.4682 0.5513 -4.1237 -4.716 -3.1917 -4.0666 -4.9238 -2.8942 -0.442 3.1759 -1.1281 -3.3393 0.9075 1.8368 -0.7618 -1.3304 -2.3497 -1.4101 4.0673 -2.2848 -1.2673 -0.1683 5.4676 -1.3546 0.8435 -0.3429 0.7563 2.0185 1.2998 0.8493 1.8727 1.442 0.1655 -1.3818 3.1353 -3.3245 -2.3155 -1.6091 -0.7567 -2.3585 3.6887 4.1277 -0.0959 -2.2058 5.8962 5.4635 6.126 -0.4107 1.5387 2.788 1.7294 2.4527 0.6438 -0.0416 -0.1948 -0.5292 0.2834 -0.6294 0.3665 0.536 -0.0387 -0.7896 -0.4957 0.7364 -0.321 -0.2376 -1.0294 0.161 1.0706 -0.5131 1.5867 0.795 -1.3595 -0.9034 -1.5626 1.2912 0.626 0.8815 1.4362 -1.0715 -0.531 -1.8869 -0.0612 -1.3634 -0.8578 0.968 1.6765 -2.0482 1.6974 -0.0585 -0.764 0.8763 2.6054 1.2098 -1.2784 -2.4112 -1.0538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC7E8900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.2932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17967538986449463523 12422481 6 18122312883780306992 12539773 59 17487624254511141389 12788726 201 17905316339090471248 13122387 1 17259061788448991889 13402501 40 18189329066221927877 13583140 156 18260552204112464835 14123250 116 17624427762928460785 14466204 15 18337095831244900018 14790565 3 18261398875447058180 14866123 147 15091410756839792219 151778 21 18266191710603972969 17138139 8 16684240420693827604 18219364 16 18409169887829247583 19930381 70 18266453394756186937 20621476 13 18410282627624421277 20681677 76 18261392196725887911 21041028 32 17975972068862356018 21665062 11 18339085882386915850 22749437 52 18054214698978602769 23558518 356 18125713736820324150 350125 39 18266463285554413555 3524813 1 18187921729797583077 469060 322 16605766652268166090 5939293 188 18412260653532351676 7226269 152 18410012101268167862 9981440 41 17259612072806991472 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 416.1 8.38 5.64 1.13 0.52 9.22 -0.1 -0.79 0.03 -3.51 -0.68 1.09 -0.01 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 834.643 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 248 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 36 111 46 92 211 198 171 91 66 95 203 65 205 23 155 59 71 89 47 150 144 14 175 151 154 82 56 44 186 143 145 84 57 189 179 180 206 32 197 184 79 25 122 139 78 157 38 132 163 100 181 185 30 202 147 113 131 13 149 159 87 19 7 208 24 121 21 63 123 41 176 190 148 201 107 48 192 134 173 108 6 81 17 96 77 102 195 126 170 90 153 28 212 64 183 169 97 125 142 117 60 99 88 83 120 85 209 130 177 194 174 16 191 140 12 106 40 34 74 188 4 105 137 86 33 39 166 104 94 160 101 162 31 69 42 210 72 138 58 54 127 152 136 172 103 115 73 3 129 207 187 55 204 52 182 53 8 118 43 50 2 26 51 128 112 167 98 29 37 199 75 5 116 168 200 18 133 80 193 158 27 76 165 135 70 15 161 119 45 146 67 61 110 164 124 109 10 20 49 62 114 11 22 141 68 9 35 156 196 178 93 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 0.18 10 0.32 12 0.27 13 0.34 14 -0.14 15 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.82 20 -0.15 21 0.14 28 0.36 3 -0.9 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 5 -0.51 6 0.37 7 0.27 8 0.37 9 0.46 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 3 cation 1 3 donor 3 2 4 9 cation 3 4 5 13 cation 5 1 4 5 9 13 rings 6 14 15 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 1