5290862 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 9 9 9 9 8 8 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 2 3 4 5 5 6 7 7 7 8 9 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 8 8 11 11 7 31 12 8 9 10 11 12 26 27 13 14 28 17 15 29 16 30 18 32 18 33 19 34 35 20 36 21 22 23 37 24 38 25 39 25 40 41 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 5 8 9 10 3 1 17 12 34 19 36 20 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 -3.7486 -1.8259 -3.1629 -1.2965 -1.9498 -0.0375 -1.8005 -2.473 -0.271 -2.5398 -2.5369 0.5041 -2.0491 -3.6665 -2.7227 -4.3401 1.9821 -3.8681 2.6936 4.1531 4.8063 4.8424 6.1874 6.2236 6.896 0.146 -0.0494 -3.0901 -1.1759 -4.059 -1.5543 -2.3585 -5.234 2.4401 -4.3937 2.2098 4.295 4.3332 6.7109 6.7757 7.9712 1.6766 2.6689 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18411980252761786330 11552529 35 18335699490037930154 11578080 2 17273439200378408219 12107183 9 17906448828004744938 12596602 18 18260542351667860896 12760667 363 18334859476091900187 12930653 34 18340774745074299838 13073987 5 18412822487464319042 13583140 156 18410288099871354454 13631057 29 18114740546397914338 14142880 1 18410294671023643901 14178342 30 18262533497625623622 14341114 176 18334580165815142546 14844126 61 18260832643843866859 15099037 37 18335423482132230383 15183329 4 9799150538616057110 15188451 53 17822282544169619794 15338160 23 18201169801124831545 15799311 1 17240481356948572522 17844677 252 18342179981939150710 18927931 339 18409172137938956630 19489759 90 18040428910736610270 20681651 13 17822559526256747562 21033648 29 18059560404833663704 21236236 1 18408885135307193419 22956985 138 17180816675450907667 23559900 14 17823128098100657038 283562 15 18408319999738099851 329604 57 18338519746205954032 4073 2 18261114054812454842 4214541 1 18408319974062604764 460360 51 17773612533285719718 484985 159 15357708512883485081 497634 4 18113336431631298628 5104073 3 18410567363293115242 5924683 9 18260268559659908618 59755656 520 18115582635150154093 7226269 152 18408882924364244077 7288768 16 17983025457381825337 81228 2 18191616110869280119 90127 26 18272376352347030134 9981440 41 17987795181603562767 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 473.65 13.72 3.06 1.42 27.3 1.28 0.02 -2.99 2.94 -4.89 1.1 -1.44 -0.01 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1015.252 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 196 140 18 59 6 121 8 85 29 97 53 60 169 112 52 102 108 88 87 63 133 104 15 176 11 92 182 184 74 90 148 172 143 190 164 144 159 82 50 153 73 83 19 158 178 183 107 157 26 84 173 22 151 116 130 79 138 89 120 58 28 72 146 174 105 127 193 64 163 91 181 114 191 39 34 86 128 131 9 80 134 96 106 168 166 40 187 150 99 30 57 31 25 55 165 200 119 186 13 155 77 27 45 54 35 38 76 46 137 62 14 175 101 185 81 122 199 135 68 93 37 171 2 123 98 160 142 17 100 7 177 21 10 113 180 179 139 115 43 36 3 147 136 70 5 48 162 188 197 170 47 117 65 16 111 198 51 42 67 95 75 69 154 94 194 56 118 125 145 129 110 78 126 71 167 141 103 192 41 12 61 195 124 132 66 23 20 49 44 156 109 161 24 149 1 189 32 152 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.34 10 -0.14 11 0.68 12 0.49 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.18 2 -0.34 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.15 3 -0.34 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.68 6 -0.57 7 0.42 8 0.68 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 5 acceptor 1 5 donor 1 6 acceptor 6 10 13 14 15 16 18 rings 6 20 21 22 23 24 25 rings 25 1 0 1 1 1 0 0 1 2