5371102 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 8 8 8 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 2 2 3 4 4 4 4 5 5 6 6 7 7 7 7 8 9 9 9 11 12 12 13 13 13 14 14 15 15 16 5 10 11 32 10 5 6 17 18 19 20 8 21 8 13 22 23 24 10 11 12 14 15 25 26 27 28 16 29 16 30 31 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 6 4 21 8 7 24 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 -0.5323 3.4411 1.1757 -2.8878 -1.4886 -3.2489 -3.5682 -3.5518 1.6626 0.7686 2.9514 1.1632 -4.9401 3.7752 1.987 3.293 -3.6122 -2.9565 -1.2771 -1.421 -3.2761 -2.7932 -3.319 -3.8205 0.1559 -4.9435 -5.2165 -5.7132 4.7948 1.6129 3.9346 4.3606 -0.9118 -1.4072 -2.4287 -1.3854 -1.9639 -0.4553 1.5234 0.8401 -0.1001 -1.2853 -0.221 1.1007 1.4356 0.9045 2.2262 2.1282 -2.2088 -0.9164 -2.6544 -2.5154 -0.87 1.1487 2.5798 1.4342 1.2037 1.9852 0.3975 1.8693 0.8429 3.1784 3.0044 -1.2804 0.0058 0.8213 -0.2779 0.1738 -0.0008 -0.95 0.5564 -0.7789 -0.1172 -0.1423 0.3622 -0.5825 1.2068 0.3775 -0.5671 -0.0872 0.1773 1.1581 0.8243 -0.9468 -1.9544 1.232 0.3957 -1.6483 -0.9752 2.1536 1.4195 0.5634 0.7485 -0.9319 -0.0761 1.1118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051F4DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.0439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18412266116504015750 10608611 8 18334851761924051919 10681291 71 18339095842711461309 11615756 256 18337676416017670221 12162725 195 18411132567487317879 12633257 1 18334287630896692123 14123260 362 17775295941269192057 14251764 38 17630029692830828905 14790565 3 18116718611457260796 15239191 94 8070032172642931417 15442244 35 18408597050697509074 1601671 61 18335140895492063668 1741750 31 18272091612831216459 17810953 82 18053958255694207833 18186145 218 18410293605401989716 18219364 16 18042117679361546717 21524375 3 18336259162609252279 21665062 11 18260550008935536556 22094290 62 18408599258041673958 22182937 141 18338525230768232827 22749437 52 18410849988656695133 235170 7 14549015485840571561 23557571 272 17131833200826525311 474 4 18411135793266083467 5104073 3 18335697269096161923 633830 44 18272091608172058028 6786 2 13268091143519007294 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 8.72 2.6 0.92 5.38 0.18 0.03 -4.33 1.89 -0.37 0.04 0.6 -0.2 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 634.694 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 188 110 179 94 88 141 68 174 173 47 115 75 54 170 113 89 167 138 32 39 73 97 103 92 42 93 45 148 135 154 107 58 95 6 189 67 98 41 61 162 153 123 161 38 50 169 175 186 69 172 5 139 155 51 176 151 143 127 84 126 100 116 171 59 83 106 49 185 78 102 160 4 34 46 134 180 62 147 125 132 76 65 149 184 108 146 156 145 11 152 96 28 111 159 27 183 40 3 23 104 25 118 85 66 17 53 30 140 120 178 37 165 86 129 77 87 63 157 158 121 109 18 71 122 10 7 22 24 31 15 44 166 131 142 57 136 130 12 187 168 163 182 8 124 52 105 72 43 90 128 80 117 82 101 74 60 144 56 164 181 133 26 150 36 2 13 16 20 112 70 119 79 14 177 9 48 19 33 29 21 64 99 35 137 81 114 55 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 10 0.63 11 0.08 12 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.53 21 0.15 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 4 0.14 5 0.28 6 -0.29 7 0.14 8 -0.29 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 1 2 donor 1 3 acceptor 6 9 11 12 14 15 16 rings 16 0 0 0 1 1 0 0 1 4