24793566 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 17 16 8 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 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 31 31 32 30 20 21 13 14 17 19 9 10 11 15 17 47 16 18 19 12 33 34 13 35 36 14 37 38 15 39 40 41 42 43 44 45 46 17 48 49 20 22 21 23 25 24 50 26 51 26 52 27 53 54 28 29 30 55 31 56 32 32 57 58 1 1 1 1 1 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 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 21 2 19 25 53 27 2 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 2.7596 -4.2239 6.7479 -1.3224 -0.78 4.0809 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-0.9851 -0.1482 -1.1966 0.9367 -1.1599 0.9734 -0.075 1.1974 1.2831 1.9712 1.3801 0.4456 -1.1843 -1.1593 -1.1849 1.2667 -0.3444 -1.2106 -1.8184 -0.8823 0.584 1.7812 1.7735 2.1736 0.1166 -0.9331 -0.8973 -0.6188 -1.4435 -2.0428 1.7609 1.8176 -0.0341 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A51DE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.1694 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18121207693525217862 10670039 82 18336838477205892014 11513181 2 18055921983002291886 12156800 1 15576649762101867557 12645989 146 18198347256467323366 12838863 1 18335409158807130050 13383668 262 16082491279335043739 13402501 40 18411418384855118042 1361 2 18410851088194437274 14068700 675 18343580729076652568 14394314 77 18340492170617908696 14840074 17 18202559575174143039 15001296 14 18188208835814125940 15274700 208 16915364728344133968 15927050 60 17837769294369534908 15961568 22 18339644443110724526 16067689 302 18195252337446058031 16114785 44 15831384968682653144 18336668 15 18260269641991550588 19611394 137 18261406593040196139 21344244 246 18052528066002218511 23559900 14 18339915004749382089 3298306 158 18120375617010683463 3383291 50 18408602595268680547 338550 245 18335983163610245148 392239 28 18196095435119668344 404807 14 17913500034005788570 463206 1 18410861000709846289 6138700 20 18409445895112019955 6669772 16 17983286320820823697 9961470 85 18052810635456474840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.71 13.91 4.99 1.33 3.39 1.07 -0.39 -6.88 -2.71 1.41 0.14 0.58 0.47 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 53 137 33 166 66 115 35 79 38 25 43 60 118 39 145 12 56 47 134 72 86 130 80 165 131 105 34 88 139 132 125 146 26 114 83 107 101 45 44 61 30 75 157 85 138 59 10 156 37 144 123 81 172 108 128 170 100 127 143 24 49 112 89 92 11 122 141 97 29 121 135 111 27 52 171 160 54 103 133 173 28 162 40 110 73 22 104 14 90 126 167 142 140 65 63 95 62 152 155 96 48 41 91 3 147 71 19 69 32 151 116 16 98 119 17 36 55 149 76 13 57 15 82 117 18 46 51 154 94 8 20 31 6 67 164 168 50 87 129 150 4 106 5 58 93 78 102 23 153 2 74 7 99 161 124 163 84 158 9 77 136 169 64 159 113 42 148 120 109 70 21 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 0.27 11 0.27 13 0.28 14 0.28 15 0.3 16 0.36 17 0.57 18 0.12 19 0.62 2 -0.2 20 0.1 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 -0.15 27 0.03 28 -0.15 29 -0.15 3 -0.56 30 0.18 31 -0.15 32 -0.15 4 -0.57 47 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 -0.73 8 -0.48 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 6 18 20 22 23 24 26 rings 6 2 8 18 19 20 21 rings 6 27 28 29 30 31 32 rings 6 3 6 10 11 13 14 rings 32 0 0 0 1 1 0 0 1 2