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-0.8135 -2.4535 0.281 0.1011 -2.5542 0.887 0.7213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF874F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 18046902681083351008 10462674 125 16549684786737621222 10483366 6 18119508983243053789 10622 236 18410570734141023323 10928967 22 18265634206357398516 11069576 57 18045218490597894212 11409948 35 18118125999816800323 11552529 35 18272368676502234360 11963148 33 17827075105361264506 12107183 9 18338245860362946825 12174731 88 18337386041710902042 12218070 45 18342446025056831586 12422481 6 17916861293319631342 13165053 137 17760634877205335275 14026016 164 18411133662662397578 14114206 34 16588589690962063440 14117953 113 18267584594578800917 14178184 131 17905877094949432226 14279260 333 17461721689159973738 14429380 30 18260270733256407986 14747282 125 17552087194881345311 14950920 106 17917428700937293024 15250474 111 18339927111898010484 15361156 5 17677912149168807532 15537594 2 18051427454603884061 16628084 112 18337951324907712063 16728300 4 18337967774553016419 17492 89 18334577957642822416 19301676 85 17973151834606453455 19319366 153 17689722282118393925 20775530 9 18337663208845347193 208703 8 18260264144291545819 21049683 118 15692420562990726657 21585480 29 18056739122437429346 229767 44 18198062482485516235 3146121 3 18408316693578314802 3246872 21 18267020737939107662 4017518 198 17838329688431968735 437795 96 17690560780183846814 4440575 13 18199180883606436927 463206 1 17979924031405764195 484985 159 18189890912310328781 50080093 196 18334857195216788354 56633871 153 18264497173869197793 6058803 2 18265074516327411368 6201460 15 18339360884933093358 7970288 3 18264208178710680875 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.13 14.61 6.96 1.58 12.53 0.61 -0.15 15.92 -5.12 -0.25 2.12 -1.18 0.04 -5.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1304.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 73 109 89 86 97 88 26 159 11 155 129 128 180 117 130 60 64 141 153 2 85 172 77 49 119 101 43 135 23 93 46 125 152 22 87 103 63 145 167 118 20 57 144 165 81 160 13 161 106 174 67 7 31 50 102 78 18 176 65 158 70 171 99 91 27 147 94 12 56 37 120 9 30 44 143 28 95 108 90 5 92 181 114 71 58 138 166 164 32 136 154 126 150 121 116 3 112 122 115 52 178 104 48 82 34 61 140 134 156 173 19 151 148 62 100 55 139 15 45 35 41 177 47 25 183 170 4 110 21 24 6 16 75 179 38 84 80 42 111 54 168 96 66 72 10 69 53 74 8 124 40 51 182 123 113 146 36 98 175 149 79 83 14 39 33 133 162 137 68 17 29 131 76 142 127 107 169 59 157 105 132 163 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 11 0.37 13 0.37 14 0.1 15 0.71 16 -0.15 17 -0.15 18 -0.05 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 0.05 23 0.63 24 0.33 25 0.18 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.18 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 52 0.15 53 0.15 6 -0.84 7 -0.73 8 -0.57 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 4 5 23 anion 5 2 8 18 22 24 rings 6 14 16 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 9 10 11 12 13 rings 31 1 0 1 0 0 0 0 1 2