53249535 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 8 8 8 8 8 8 7 7 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 2 -1 4 -1 7 1 8 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 21 22 23 24 24 25 25 26 26 26 18 23 7 7 8 8 23 20 21 10 11 27 28 12 29 30 13 31 32 15 16 33 14 34 35 17 36 37 38 39 40 41 42 43 18 19 20 21 44 22 22 45 24 25 46 26 47 48 49 50 1 1 1 2 1 2 2 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 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 24 23 46 25 47 26 2 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 -0.6784 -3.9411 -3.0718 -2.9841 -4.6647 -1.6257 -3.2524 -3.5162 4.1915 5.5829 3.096 6.7247 1.7028 0.5722 8.0982 6.7028 -0.8087 -1.3779 -1.518 -2.6561 -2.7963 -3.3653 -0.8947 -0.0815 -0.1133 0.6752 4.1005 4.0371 5.7342 5.6307 3.2377 3.1728 6.5679 1.5759 1.6305 0.677 0.6895 8.3232 8.136 8.8875 6.7164 7.5775 5.8227 -1.0549 -4.3607 0.5306 -0.7325 1.3512 1.2753 0.0001 -1.3735 -1.9754 -1.1329 4.273 3.4693 -2.2362 -1.1103 3.3546 1.0615 1.0198 0.8155 1.287 0.8881 0.6732 1.3 0.2315 0.8153 -0.2182 1.9984 -0.0684 2.1483 1.1148 -2.3426 -3.5328 -4.6098 -5.8503 0.2955 2.0357 0.0443 1.771 -0.1691 1.563 2.2714 1.8676 0.1409 -0.3091 1.3934 0.3317 2.0637 1.5246 -0.7833 0.3388 0.3343 2.7934 1.2111 -3.5049 -4.6197 -6.0479 -5.7738 -6.705 0.3916 0.9039 2.7352 -1.0946 0.0669 -1.566 1.4948 -0.4252 0.2819 -0.3575 -0.7595 0.6405 -0.1266 -1.139 -0.032 1.7488 -0.5499 0.1943 -0.7561 0.7323 -0.2183 0.526 -0.5933 -0.2575 -1.0529 -0.7878 1.0589 0.7608 -0.8374 -1.1561 -1.2211 -1.5582 1.0994 0.3526 0.6734 -1.6145 -1.9599 -0.4919 -0.8158 0.6931 1.3369 2.4002 2.3903 -1.3361 0.9552 0.6373 -1.946 -1.6252 0.1245 -0.6814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C85FF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 65.5978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17458900440468024914 11049842 53 18045529455336887908 11315181 36 17822009848190633564 12633257 1 17986404484394498776 12988421 55 18202014200253023992 13004483 165 18049161373580743439 14844126 61 18193554687018151530 15042514 8 18122630723316703558 15230672 131 18337954481877434166 15326921 28 18267285578945662352 15439362 3 17905604406763197869 167882 2 18051971420369119599 20554085 129 18056457500746470272 21033648 29 18342469114489694220 23522609 53 17096390375435290156 23559900 14 17690000038080635007 497634 4 16298667295606484292 508706 21 18200317753418942646 5104073 3 18041270042160595472 5171179 24 17256523020179062516 5265222 85 18265640761469419238 5364581 5 17840012277016788880 5385378 56 18124884456050288561 9981440 41 18338516335616955097 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 489.89 13.5 6.09 1.42 38.01 8.69 -0.75 -11.92 -4.99 -6.83 2.87 -0.59 0.44 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 992.854 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 284.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 67 153 181 161 104 150 179 115 130 28 86 63 89 126 162 99 2 148 59 107 22 21 180 167 65 54 112 164 152 13 105 56 173 157 25 3 23 73 91 92 10 75 41 140 70 123 7 34 142 125 68 100 42 69 170 168 117 55 184 18 49 156 131 33 16 185 136 66 177 101 176 77 103 114 87 11 79 4 58 134 169 48 47 172 149 27 20 127 50 80 158 39 6 29 52 110 62 122 35 26 53 78 141 128 146 8 147 144 46 36 132 72 85 113 38 135 133 30 182 9 71 174 102 160 159 96 166 57 45 82 81 64 138 120 17 183 165 5 14 154 137 163 94 83 106 95 119 171 143 76 116 108 15 109 19 61 31 129 84 51 111 37 145 74 178 175 90 151 12 121 24 43 60 155 98 32 118 97 93 88 139 124 44 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.23 14 0.14 17 -0.14 18 0.08 19 -0.15 2 -0.52 20 0.13 21 0.13 22 -0.15 23 0.71 24 -0.14 25 -0.29 26 0.14 3 -0.52 4 -0.52 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 6 -0.57 7 0.91 8 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 anion 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 3 11 13 14 hydrophobe 3 12 15 16 hydrophobe 3 9 10 12 hydrophobe 6 17 18 19 20 21 22 rings 26 0 0 0 1 1 0 0 1 1