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18198043799589042095 10673678 19 18342461417739533358 10753850 27 10231756682387442566 11297750 10 17390500797484603534 11475781 23 17988929994295337124 12838862 33 18339624698987971433 13248334 5 18194401087628815562 13540713 4 18338255815765511322 13540713 5 18268408235746417078 13685833 64 8862940584845834962 13782708 43 10951758669476119651 14257110 125 18412261735553029787 14556957 393 15051184496570572168 14565420 104 18187080620498333930 14931854 50 17632579331440678392 15183329 4 15913335684377644238 15198563 99 17626373881309560079 1577012 14 18261388992711524306 15840311 113 18334296422541974534 15961568 22 18334858281916912261 16126227 98 18413390939044084187 16989713 51 17487889224140044135 18393751 57 17894351064614794483 19302320 297 18113343028775723652 19427546 20 18270956960108553343 19611394 137 18042699467094588211 20526848 3 18410011039498382417 20554085 129 17917698116263008314 20691028 202 18265049318381487660 20715895 44 18411140264590769636 21298829 104 18410575089016685708 21585482 111 18262235495852823637 23559900 14 8934413222114379671 24204213 133 17827624869538344938 25269216 80 16844993728564418621 270888 7 18410854360685398178 2748736 6 18409725175334244092 3411729 13 18408602531203009626 3918712 181 18343013411337268080 397830 11 17385737910385453755 4073 2 18335140874160360315 4366758 26 18410300206768139544 44249763 50 17416950880997857818 445580 126 18409160000904027848 45377200 153 15410313578074615023 465052 167 7853571327326001370 474113 269 10881689052970996945 5219985 13 18413105065530700390 543368 44 18341892983523779465 54583773 228 18413100664370474341 5718773 13 8934997070945600937 5911458 16 18334296483077996912 5937810 71 17275111604935860809 59682541 52 16988571169750280326 6327066 14 18412261748416930150 6438161 24 10159692482473418629 7970288 3 9367354717106563356 9961470 85 18054780956010142736 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.91 23.86 3.34 1.03 0.71 1.82 -0.23 -24.5 0.17 -0.67 -0.39 -1.71 -0.41 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 187 194 113 122 78 120 127 209 177 134 52 19 116 33 140 171 201 222 89 219 193 198 25 129 44 119 170 66 208 225 109 102 176 197 143 156 188 125 138 159 167 199 220 178 227 185 215 133 135 142 30 62 123 202 104 153 148 221 164 47 141 121 103 190 22 160 205 226 212 115 181 211 223 216 29 151 161 23 11 214 81 217 158 84 118 155 21 189 92 112 87 203 207 24 71 191 204 45 195 157 117 169 43 111 61 14 37 168 126 95 98 228 8 218 49 101 144 152 77 224 64 183 145 173 54 128 200 79 69 179 180 137 96 213 36 63 41 97 106 57 162 72 28 166 110 42 82 59 76 99 48 149 172 184 83 100 186 70 206 94 93 50 130 154 16 51 18 132 53 107 73 75 55 7 139 74 12 210 39 46 65 91 60 35 67 32 147 6 17 131 27 34 38 80 26 68 10 15 108 85 196 174 105 13 136 192 5 114 31 86 182 150 3 9 163 88 90 40 58 175 2 165 20 146 124 56 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.51 11 0.17 12 -0.11 13 0.19 14 0.12 15 -0.15 16 -0.15 17 -0.3 18 0.4 19 -0.15 2 0.29 20 0.62 21 0.1 22 -0.15 23 0.16 24 0.41 25 -0.15 26 -0.15 27 0.16 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.06 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.62 6 -0.62 7 -0.62 8 -0.9 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 3 2 5 18 cation 5 2 9 15 17 19 rings 6 2 5 9 12 13 18 rings 6 6 11 14 16 22 23 rings 6 7 21 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 6