4276005 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 52 53 54 55 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 15 15 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 28 28 28 14 25 14 7 8 11 16 17 39 13 26 9 10 14 29 9 30 31 10 32 33 34 35 36 37 12 13 38 15 16 18 17 20 19 21 23 40 41 42 43 22 44 24 45 24 46 27 48 47 28 49 50 27 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 3 12 13 38 3 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 52 53 54 55 -5.2417 -4.1 -0.5715 3.0075 1.1317 -3.1814 -1.6947 -1.043 -2.6905 -2.022 0.408 1.5676 1.0133 -4.2053 2.4527 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-3.272 -3.7666 -3.9714 2.0583 -0.0121 3.365 2.37 -1.9103 -1.489 -0.6556 2.2311 0.4869 -0.7631 0.9215 0.1022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00413F2500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.4877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 11383818390234054130 10764073 3 17097751707957699872 11405975 8 18334576880497581299 11578080 2 17313651707823581388 12160290 23 17469631523626383828 12166972 35 18341611495451138417 12549972 3 17604726580654204289 12553582 1 18190765066614037842 12788726 201 17970076543643883522 13083527 12 18270388507510059111 133893 2 18190762979376119488 13782708 43 18115036303196055827 14466204 15 18190737532116493985 15163728 17 17027428111769519437 15420108 30 17912631695161696748 17349148 13 18060419123219920379 17980427 23 17987497351317321622 1813 80 18411141290513077026 18222031 100 18271814479823907630 18681886 176 17774452714519053452 20369508 70 18260834803895443843 20600515 1 18338522924207284016 20642791 13 17986960647840624169 20715895 44 18272647914654993171 21033648 29 17559941139539499307 21223535 225 18123451797665202077 21304303 172 18198065776641179304 2132832 1 18272375243955831089 221357 26 14273738426184933335 22149856 69 16844746343340189095 22393880 68 17842008963745126581 23419403 2 18196062543912624944 23559900 14 18130235933824430063 3004659 81 18272375295679339983 3380486 77 18335994068516496098 3411729 13 18337388374284273720 345986 75 17388238066720057594 3886686 26 16532545148348915386 394222 165 17982453994771035392 5104073 3 18337118968755982971 57359948 33 12535357749517891043 57527293 21 18126815336529992498 5895379 119 17916325865057447009 59755656 215 18335706103939588260 6442390 28 16900756216523839200 67856867 119 18271522125948022849 81228 2 17837225770331699004 8509985 295 18260266326403599603 9841814 1 18336557070114662530 9981440 41 17761210316363997369 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 10.92 3.91 2.11 23.84 5.51 1.02 -4.67 -2.02 -4.88 0.08 -2.2 -0.79 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1193.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 151 220 180 37 213 209 139 191 144 51 133 216 210 153 129 89 203 223 161 77 118 193 156 127 162 225 74 201 207 154 107 147 190 95 171 56 163 222 71 78 86 199 114 126 33 183 100 47 49 99 159 149 110 8 214 178 221 108 204 134 106 164 41 102 31 32 58 176 59 170 157 45 76 116 187 211 195 145 68 40 155 105 194 215 197 83 84 174 217 103 22 206 112 36 48 122 185 42 11 186 143 54 93 50 73 158 72 200 96 208 109 219 227 10 98 228 148 18 85 172 67 43 142 87 188 205 90 130 113 27 65 101 196 79 111 66 61 13 202 137 135 166 175 70 182 57 141 132 91 64 52 146 17 44 138 14 60 20 125 160 189 152 115 136 184 226 63 39 3 28 117 97 198 29 104 181 167 169 121 224 140 55 150 75 21 192 94 69 81 88 35 62 179 15 53 24 177 16 165 128 173 38 26 82 46 218 30 80 92 2 19 12 123 120 23 119 6 124 4 34 168 212 131 9 25 5 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.43 11 0.59 12 -0.18 13 0.17 14 0.66 16 -0.33 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.16 27 -0.15 3 -0.81 39 0.27 4 0.03 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 51 0.15 52 0.15 6 0.06 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 5 4 12 15 16 17 rings 6 15 17 20 21 22 24 rings 6 3 6 7 8 9 10 rings 6 5 13 18 23 26 27 rings 28 1 0 1 0 0 0 0 1 1