66878824 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 16 9 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 13 15 15 16 16 16 17 18 18 19 19 20 20 21 6 10 17 7 9 10 8 12 28 10 14 14 8 22 23 24 25 11 26 27 29 30 31 16 32 33 14 15 34 35 17 18 36 37 38 19 20 39 21 40 21 41 42 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 -1.1334 3.1231 -1.8606 -5.428 0.2408 0.3514 -3.1326 -4.1682 -1.6955 -0.9112 -0.8484 -6.4363 2.2755 0.9041 3.3792 -7.7498 3.7516 4.0391 4.7839 5.0714 5.4439 -3.4929 -3.0052 -3.8055 -4.3204 -1.2304 -2.6727 -5.7585 -1.3026 0.1567 -0.7497 -6.6145 -6.0943 2.4795 2.2531 -7.6224 -8.1515 -8.493 3.7579 5.0734 5.585 6.2476 1.6486 -1.5052 -0.9079 0.162 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11 17989490727217361303 23402539 116 16128651956124893889 23559900 14 17845929748921187464 2871803 45 18408044014024394676 3004659 81 18408604747780134958 3009799 131 11455891352339705739 335352 9 18413951689193502342 34797466 226 15285364994214369327 38695281 34 17703790297979675735 4325135 7 12396299261887583657 4340502 62 15719110249486456617 59682541 35 11025809707849045869 59755656 215 18059576850273995797 59755656 520 18201715168404841399 621550 34 12757416246443067153 6328613 192 18408610279397747505 6913067 236 10735883863392466177 8988823 20 13039181507303464914 960060 61 18341611559817709884 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.82 15.3 2.29 1.07 19.61 1.41 0.03 -3.35 -3.01 -0.07 -0.13 -0.98 -0.02 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 824.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 61 168 170 38 25 137 142 122 95 73 135 161 30 143 100 92 149 21 160 156 31 81 130 144 70 36 101 106 152 63 77 69 78 123 114 17 51 76 27 65 133 18 164 32 150 45 127 23 124 14 96 121 159 40 115 140 29 132 39 80 166 157 165 15 151 52 118 110 24 90 158 57 91 163 105 10 138 141 67 2 55 82 131 104 117 139 6 74 120 155 22 75 145 136 169 126 49 172 125 93 19 116 33 154 43 111 7 16 60 146 112 44 134 102 58 56 83 42 11 148 28 50 48 47 59 9 87 94 64 173 71 3 147 129 88 34 128 20 12 99 41 89 66 167 171 5 98 103 4 108 13 109 53 113 8 153 85 35 107 162 86 26 68 79 84 97 46 72 62 119 37 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.46 12 0.27 13 0.32 14 0.34 15 -0.14 17 0.19 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 28 0.36 3 -0.82 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.51 7 0.37 8 0.27 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 cation 1 4 donor 3 3 5 10 cation 3 5 6 14 cation 5 1 5 6 10 14 rings 6 15 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 1