16193181 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 56 57 58 35 8 8 8 8 7 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 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 27 28 28 29 29 30 31 32 33 33 33 31 14 23 25 30 10 11 14 12 13 16 18 23 25 25 27 52 12 34 35 13 36 37 38 39 40 41 15 17 42 43 19 20 18 44 45 46 47 21 48 22 49 24 50 24 51 26 30 27 28 29 31 53 32 54 33 32 55 56 57 58 1 2 2 2 2 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 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 56 57 58 9.9258 0.3212 4.7787 4.258 -10.8027 -1.5819 -4.459 4.4364 6.2684 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-0.0339 0.3374 -0.3412 0.3494 0.5347 -1.1644 2.6521 1.9136 -1.4516 -1.0004 1.3982 2.3834 -0.5376 -1.7302 -1.0426 -0.966 0.5831 0.6209 -1.8348 -1.8447 -1.0933 1.3161 -1.3716 1.0499 -0.0958 -0.1766 0.485 0.8331 -1.1657 -2.1999 -0.7183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7169D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.3943 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 15123792886337268171 10162869 55 18131070445874973860 10391435 84 14405181794020675269 106641 1 12175620681302378835 10883706 142 17458346352023761739 11135609 127 18271243949675741048 11408170 108 18337393726172571274 11409948 35 16226317120139034114 12089408 11 18202004325954417960 12559415 90 18343298146552520505 12664476 115 16877660166789859172 13947934 56 17703231702642595865 14117953 113 16153708730029483879 14118638 360 16298658391580247008 14251764 46 18273214201302319815 14294032 229 14490738006239734815 14400156 96 18264487468314598196 14918687 75 11095872771342669457 15061470 23 18342173363110289145 15065858 18 18114181960178251219 15247644 1 18411418415116282583 15347591 1 17898299552482466514 15419008 47 17240478118237270164 15510794 2 18113903788559197851 1754911 235 18040149631199967679 19841028 212 18130792192509715150 20812841 46 18272085012141794096 21362267 313 17273988947011556667 21591340 7 18272931630650097286 21895431 317 18263358102253083666 232437 2 18342175557226485303 249057 25 18201455686911928160 249057 3 16370730352410348010 3092352 35 18410292524326161139 3525247 94 18409728487218778971 4339292 15 17060048307964924103 439807 62 18272932735110859168 474113 269 18410294675824831466 4874694 18 18413670222955062166 5028188 123 12973901324609216002 5283156 175 18273496771474468372 5381727 24 17458067093287469843 58083652 198 18339370750340818400 58902169 19 18338233881704037197 59521099 67 18342455972191196000 59682541 35 14261348059552343722 6081469 158 17894911832207929980 6201320 215 18267584616249601657 67123 10 18060700593949000039 9663363 56 17240201037628709108 99344 41 18342740719141227678 9962374 69 15267049381301129617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.67 43.28 1.83 1.19 31.86 0.02 -0.31 -11.6 2.17 -5.28 0.22 0.76 -0.02 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1361.313 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 175 113 191 19 110 127 36 135 57 138 70 170 104 176 51 204 186 103 172 33 210 155 212 39 67 10 174 171 156 120 96 200 42 178 164 193 54 188 150 88 153 124 180 27 144 50 35 73 184 119 211 55 157 206 143 116 69 147 203 52 78 99 190 26 201 195 163 109 148 87 98 169 91 181 90 161 106 15 142 182 100 7 167 4 115 128 75 44 130 64 43 199 68 133 71 207 111 202 18 146 32 62 25 40 28 183 101 131 105 197 76 93 46 141 24 187 77 12 29 129 56 137 121 16 58 205 82 13 198 97 114 38 5 86 192 30 132 20 185 79 179 194 22 85 208 123 95 107 134 31 53 168 151 112 17 125 37 102 162 81 177 8 118 196 108 48 139 3 160 154 84 47 2 122 45 9 158 159 6 80 94 66 152 165 59 166 49 74 189 63 136 209 126 117 60 83 140 89 14 145 173 65 11 34 21 149 92 23 41 61 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.11 10 0.3 11 0.3 12 0.37 13 0.37 14 0.57 15 0.06 16 0.1 18 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.09 25 0.69 26 0.09 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 0.42 31 0.11 32 -0.15 33 0.06 4 -0.57 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 6 -0.66 7 -0.84 8 -0.42 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 6 16 19 20 21 22 24 rings 6 26 27 28 29 31 32 rings 6 6 7 10 11 12 13 rings 6 8 9 23 25 26 27 rings 33 0 0 0 0 0 0 0 1 6