66882249 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 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 9 1 1 1 2 2 3 4 4 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 23 23 24 25 26 26 27 29 29 29 10 14 19 22 14 28 29 28 9 9 14 15 18 25 11 12 13 30 31 32 33 34 35 36 37 38 16 17 20 39 21 40 41 42 43 20 21 44 45 24 26 24 25 28 46 27 27 47 48 49 50 51 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 46 47 48 49 50 51 5.4614 -1.5808 3.3551 -2.2128 -4.2675 -5.3035 -6.5404 3.7634 -5.4947 5.912 7.4152 5.1761 5.6169 4.1212 2.3816 1.5443 1.8874 4.7847 -0.2815 0.2127 0.5559 -2.5453 -3.4689 -2.4965 -4.49 -3.5664 -4.5387 -3.3869 -2.014 7.8374 7.9405 7.633 5.6874 4.1463 5.145 6.2047 5.8785 4.5764 1.8922 2.5114 4.829 4.5336 5.7705 -0.4071 0.1751 -1.7206 -3.6089 -5.3284 -1.0404 -2.7905 -2.015 0.4026 -2.7987 0.9656 2.2575 2.0208 1.9403 1.0748 -1.1446 1.0925 1.6893 1.7595 2.7549 1.8395 0.1352 -1.5727 -1.0971 -2.4606 -2.0443 -2.3968 -1.5088 -2.8726 -1.8311 0.3525 -0.6212 0.1164 -2.0673 -1.0934 1.6038 3.5042 2.7236 0.9657 1.603 3.7212 2.9402 2.4869 2.6626 0.9259 2.0732 -0.4691 -2.8366 -1.8912 -3.085 -1.8404 -1.1527 -3.5617 -0.4372 -3.0079 -1.2921 3.9016 4.218 3.3507 0.0066 -0.1007 0.6474 -0.8325 -1.843 1.735 0.1412 -0.3163 0.832 0.4317 0.1716 -0.3792 1.9234 0.1644 -0.2608 0.7483 -1.2165 -0.8724 -0.1538 0.8017 -1.1629 0.1261 -0.3383 -0.5664 0.5823 1.0466 1.2748 -1.0826 -1.5076 0.4732 0.7151 -0.8912 -0.2924 -0.0639 -1.4417 2.3473 2.47 2.1629 1.5611 -2.0222 -1.9547 -0.6457 -0.4461 1.6205 -1.9118 -1.3062 1.5886 1.9953 -1.209 -1.2174 -2.5908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FC8AC900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 119.8899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113057151008401016 10256941 240 16446977996362727284 10369192 42 18130795615159864414 10930396 42 17458340875650783273 11595378 159 17458333131317943496 12403259 415 18410299090545127878 12422481 6 18187353355801483812 12978246 48 18334013934296295564 13402501 40 18410856551218887449 13561361 72 18260544520373748404 14739800 52 18041268864368456234 14950920 106 16806443789826594480 15183329 4 14620802595717356600 15604295 49 17981605177150832112 15961568 22 18334575780105082965 16067690 210 17676477380720220088 16110190 28 18261959668515175932 18393751 57 18408891720315426587 19246450 95 17974814369666189506 19611394 137 17681283466193511435 20691028 202 18343022181274903137 20715895 44 18273217495816769946 21033648 144 18411133632365167271 21033648 29 17749949952007387783 21049683 118 16159059813538040113 21302155 148 18334580178484072388 21315764 268 18262799558112356438 21401589 2 18335138700247044763 21859007 373 18340759387468137204 22956985 138 16380597619394401091 23559900 14 18060421279732171334 24771293 8 18410296909397911073 25019877 29 17630339742657626079 2748736 6 18272927250163263792 2838139 119 18337944602392129574 3459 39 18057865009617398594 392239 28 17241052114318503395 474144 1 17242750920098050700 50150288 127 16485581901011391561 5104073 3 18261112976069230578 57724786 102 18128824048998635491 7808743 9 18410569630239684274 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 545.76 16.64 3.96 1.41 12.37 0.68 0.08 12.93 4.37 0.07 -1.34 -0.67 0.54 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1157.498 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 187 109 90 195 75 55 137 115 136 138 47 130 24 74 182 110 188 164 32 19 13 95 112 68 176 117 49 100 87 62 199 53 51 185 54 111 190 86 114 79 192 4 146 102 3 202 184 162 72 63 108 42 7 157 143 46 155 45 174 80 107 141 16 163 22 189 170 59 175 142 196 52 2 70 36 118 88 140 92 165 139 103 183 166 98 178 153 180 186 17 121 134 197 96 125 37 200 23 131 191 128 76 145 198 99 78 30 10 194 57 152 172 144 122 181 160 124 127 83 179 123 69 169 48 168 20 35 126 150 89 50 97 158 81 154 156 65 101 151 129 6 173 38 5 29 149 18 44 91 201 34 104 77 33 67 106 119 9 84 27 133 43 147 60 21 25 58 40 177 135 193 8 167 94 41 39 73 31 132 93 161 11 61 64 105 116 56 28 71 148 26 14 113 82 15 66 171 159 85 12 120 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.43 10 0.28 14 0.78 15 0.12 16 -0.15 17 -0.15 18 0.3 19 0.08 2 -0.17 20 -0.15 21 -0.15 22 0.08 23 0.09 24 -0.15 25 0.13 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.57 39 0.15 4 -0.43 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.48 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 4 10 11 12 13 hydrophobe 6 15 16 17 19 20 21 rings 6 22 23 24 25 26 27 rings 29 0 0 0 0 0 0 0 1 1