69233598 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 6 6 8 8 9 10 10 11 11 12 13 13 13 14 14 14 9 14 7 15 27 15 7 8 10 7 13 16 17 9 18 11 12 19 12 20 21 22 23 24 15 25 26 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 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 1.9218 -2.8168 5.2476 4.0311 -1.6695 -4.2326 -2.872 -0.4356 0.7177 -1.7501 0.637 -0.5969 -5.3924 3.0753 4.1353 -4.1806 -4.4279 -0.3523 -2.6875 1.506 -0.6605 -5.4878 -5.2473 -6.332 3.4686 2.8505 5.957 0.22 1.8731 0.037 1.8276 -0.1773 -0.0224 0.6378 0.4198 -0.3621 -1.5566 -1.7414 -2.3385 0.961 -0.4053 0.6272 -0.5187 -0.7671 1.4931 -2.0646 -2.389 -3.4132 1.4758 1.7211 0.4386 -1.1349 -0.8732 0.6894 0.6273 0.1521 -0.7054 0.0029 0.0511 -0.3023 -0.0173 0.3092 0.3749 -0.1415 0.1824 -0.0761 -0.324 0.0665 -0.1998 -1.2775 0.477 0.462 -0.3441 0.252 -0.2201 0.6377 -1.0986 -0.5281 0.7819 -0.9001 -0.8885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04206BBE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.3186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.584 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18337952406384388856 10608611 8 18198340848338343336 10922049 32 18410858758774165755 11796584 16 13326850028977268829 12173636 292 18411132575924076940 12251169 10 11818998491422251626 12346645 44 18409446951647640027 12644460 14 18115026286224155890 13380535 76 18411135814398541803 14123255 52 18408037407552342608 1420 369 10015590514497102748 14252887 29 11314305006025926504 14897335 6 18410008827717078794 14911166 2 18202282506749150376 14943859 89 18410293626871720203 17834072 32 18409450318633240997 17834072 8 18341057346117944982 18186145 218 17632290185784011890 187816 3 17775287157565108385 200 152 11383834857022173224 204376 136 18408323281008340995 20602899 9 16343705456132893591 20645477 56 18339077194016086200 20645477 70 16773526490808535174 20871999 31 18199180865999169871 21524375 3 18408602539338828282 22218785 32 18202565072848209294 23402539 116 18343014510652774781 23402655 69 18200867380098513301 23557571 272 18269566103041206566 23559900 14 18202002162335308240 26918003 58 11743835867551504397 2748010 2 17909532201926642347 293599 30 18410292506169956021 3071541 37 18338233752312003827 366044 4 18410291410937744211 3759504 43 18186519934061093075 449060 62 18339358566034797067 474 4 17603873325102395444 474229 33 18409449215544161707 4990 188 17704072880334715999 81539 233 18188203200542876339 83771 10 10015862085163015275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285.22 9.85 1.89 0.68 2.49 0.6 0.01 -5.5 2.04 -0.25 0.01 0.1 0.01 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 586.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 95 170 145 20 213 46 16 211 17 208 162 58 65 56 63 141 198 69 61 128 53 68 94 167 176 210 19 111 187 155 196 179 41 168 125 36 189 96 18 79 38 158 57 182 140 48 6 87 200 206 13 178 166 47 62 109 204 84 5 130 35 199 9 110 99 25 89 150 148 10 76 104 123 52 2 122 97 174 85 146 161 43 212 82 175 39 14 143 4 30 188 75 105 55 172 152 54 165 71 44 120 28 40 121 192 142 201 101 191 33 50 103 60 42 59 31 195 22 32 180 203 34 100 51 1 154 171 185 124 98 15 156 138 136 74 183 23 8 83 202 66 27 190 147 132 173 197 133 129 7 115 21 214 164 107 127 29 149 11 64 114 205 160 134 194 116 86 184 157 106 108 92 90 72 67 88 159 73 118 186 181 45 117 207 139 102 177 169 77 24 137 119 91 78 12 81 153 113 80 131 126 26 193 70 37 209 151 135 112 93 49 144 163 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.36 10 -0.15 11 -0.15 12 -0.15 14 0.34 15 0.66 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 27 0.5 3 -0.65 4 -0.57 5 0.09 6 0.06 7 0.42 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 6 5 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 2