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-1.4639 1.0078 -1.1931 -0.5403 0.0855 0.7822 0.1967 -1.1965 2.1578 -1.0852 -1.7818 0.9208 -1.5226 -0.3443 0.7062 -0.8283 -0.1911 1.3233 1.9636 0.9156 -2.0054 1.8229 -2.1035 1.3066 -2.3506 1.8923 -2.0497 -0.7065 1.6848 2.4424 -1.7491 2.3021 2.3761 2.9046 -1.5564 -2.7786 1.9008 1.0482 0.371 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB1F900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.6751 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18336544924406871107 10305334 12 17416991464287030185 10670039 82 18409453592157573340 10864689 126 18271523092369146192 11014199 57 17692809706806549870 11136131 41 18189044305943687858 12596602 18 17167858677387312010 13402501 40 18343020020805950872 13561361 72 18338227293108497936 13627167 48 18339936904776964782 13726171 33 18336265643852598265 13947920 24 18411138047628172088 14251757 5 18338239366197925300 14347329 18 18410853274738862400 14394314 77 18340496582145505161 14395042 70 14831097191612576905 14765038 42 18129398033118673289 14840074 17 18261398853297475321 14931854 50 18342729711498172557 15001296 14 17970914594689950788 15183329 4 16845586331019835086 15347590 135 17677624209976368643 15575132 122 18334573529668924197 15961568 22 18408045117303625415 15975801 100 18040705941029344260 16992787 43 18337384926153730453 17627616 140 18264205816620833034 17899979 19 18335982056357898581 18603816 31 13398364430243529948 18608769 82 18338521966182267811 19611394 137 17898023566543305891 20764821 26 18127669587690591688 21623110 236 18269838619180218433 21716022 299 16404194246917046255 21792965 270 17898864701765397553 3918712 181 18409721894190785108 44249763 50 17844235436595505146 469060 322 18186812399763947553 50150288 127 16556795057376528521 508706 21 18410009979121690280 550186 72 18335420145423300181 6036956 94 18264774268349220173 6608658 132 18267571567452791119 6609424 69 13518278946127057673 7288768 16 17967254182509036867 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.55 14.89 4.81 1.51 18.13 0.33 -0.08 -6.63 2.08 -2 0.45 -0.35 -0.74 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1380.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 162 20 154 67 55 138 76 111 148 159 121 10 66 77 163 171 31 57 85 155 114 196 106 39 180 84 185 132 194 198 134 3 86 79 103 44 142 182 158 112 40 193 69 104 50 187 83 144 88 74 145 87 173 152 22 147 177 167 101 99 151 170 126 73 164 115 172 18 200 52 174 165 82 15 38 127 42 135 23 128 131 102 11 58 133 2 190 91 146 191 140 35 122 113 161 157 153 70 47 100 192 17 149 65 150 137 94 30 107 136 24 105 125 93 34 160 98 96 120 62 72 5 48 28 139 141 37 9 178 202 60 117 36 183 90 54 81 189 176 41 59 123 56 197 75 71 119 124 156 129 7 179 143 12 46 61 110 43 195 53 64 186 169 51 184 201 108 118 27 109 8 80 89 116 63 6 188 68 21 32 26 168 45 19 130 25 14 95 78 4 33 92 175 97 181 13 49 199 166 29 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 1.45 10 0.37 11 0.3 12 0.3 13 0.1 14 0.54 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.2 27 -0.14 28 -0.14 29 -0.15 3 -0.53 30 0.14 31 -0.15 32 -0.15 33 0.14 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.42 51 0.45 52 0.15 56 0.15 57 0.15 6 -0.84 7 -0.66 8 -0.76 9 0.37 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 10 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 6 13 16 17 21 22 25 rings 6 15 18 19 20 23 24 rings 6 26 27 28 29 31 32 rings 6 6 7 9 10 11 12 rings 33 0 0 0 0 0 0 0 1 3