60620005 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 59 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 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 25 26 26 27 27 28 29 29 30 31 32 32 24 25 16 28 32 30 32 8 11 14 13 16 46 23 25 9 13 33 10 34 35 12 36 37 12 38 39 40 41 42 43 15 44 45 17 18 19 20 47 21 48 23 49 50 22 51 22 52 53 24 54 26 27 29 28 55 30 31 56 31 57 58 59 1 1 2 1 1 1 1 1 1 1 1 1 1 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 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 8 5 9 13 33 3 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 59 1.7714 -1.7556 3.869 5.4787 -3.0357 -2.6572 0.4202 -3.7558 -5.2058 -5.9483 -3.7237 -5.1556 -3.0862 -1.6457 -0.781 -2.0155 0.3208 -1.0816 -1.666 1.122 -0.2806 0.8212 -0.3256 0.2419 1.545 2.5819 2.6432 3.6519 3.5213 4.5712 4.5327 5.0277 -3.7952 -5.7514 -5.2167 -6.9418 -6.0968 -3.7393 -3.1987 -5.647 -5.1431 -2.2151 -3.7691 -1.5916 -1.1655 -2.8384 0.5676 -1.9221 -1.6694 -2.445 1.9817 -0.5115 1.4469 -0.1537 1.9322 3.4989 5.2552 4.7821 5.8431 -2.5705 -3.2084 0.7586 1.6411 1.2405 -1.4658 -2.0074 0.6275 0.2897 1.51 2.4546 2.1601 -0.6607 1.5723 1.6378 -2.6956 2.4926 0.8434 -3.3321 2.553 0.9038 1.7585 -2.9009 -3.3197 -1.7613 -0.8729 -0.5322 0.3197 -0.3581 0.8236 0.5031 1.5957 1.3356 -0.1094 -0.4933 1.2198 2.2312 3.2224 2.8878 3.0893 1.4972 -0.4474 -1.2559 2.5108 0.8152 -1.1309 3.1135 0.1565 -4.4197 -3.1001 3.216 0.2816 1.8027 -4.0065 -0.9159 -0.569 0.908 2.614 1.2152 2.2357 -2.102 -2.7534 -1.1922 -0.3171 -0.8574 0.1051 -1.457 -1.0549 -0.5261 0.1563 0.597 -1.9567 -0.6437 0.5871 -1.0164 0.621 1.6934 0.315 1.7614 2.8337 2.8677 0.8488 2.034 0.7395 0.2706 -1.0829 -1.4837 1.1814 -0.5922 0.7493 -2.5612 -2.2968 -1.9187 -0.2852 -0.1669 -1.3391 -0.6292 1.0159 0.9067 1.4714 -2.586 -2.5745 -1.2116 -1.2709 0.084 -0.236 1.7016 0.1757 1.051 1.7866 3.6934 3.7542 2.7688 -1.8075 2.2465 1.4488 -2.8838 -3.187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039CFCE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.7175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10577160 103 17845658196363857192 11479125 193 16444470285090946709 12156800 1 17972581462753950576 12788726 201 17986955141930440889 1361 2 17967823729569264980 13617811 41 18261375751396670293 14114211 68 18336842891508969831 14251757 17 17988356087104864186 144659 39 16877951529113744081 14790565 3 18270960125256701281 14840074 17 17822018596532263469 14932701 244 16738346748225209004 15420108 30 17258770418458001362 15968369 153 17914041260726438787 17357779 13 17702116961430014394 17492 54 18412545396894791537 18336668 15 17830704614048833546 19319366 153 18261101933792519739 20691752 17 18046028736420552317 20764821 26 18192125282888186283 20905425 154 17552602122788936107 238 59 17827940437600309986 24941158 1 15214675149433181843 27425 322 17096930158181751841 3052486 1 18190438627714019162 38570 142 18041857133618421710 46194498 28 16843304951217762855 469060 322 17679891428521750379 5081480 168 17131838719632712659 6034566 193 17459488799563968092 6823239 73 17203033140960308857 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.84 10.39 4.05 2.75 2.62 3.37 0.31 -7.6 -6.53 1.12 1.01 -1.89 -0.37 -2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1355.486 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.4 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 6 16 84 115 113 46 158 8 143 61 167 10 144 19 53 23 140 95 68 24 34 4 18 85 27 70 62 73 170 159 172 55 109 32 3 139 78 180 75 107 146 100 112 58 28 77 133 45 166 25 106 43 121 20 21 154 37 132 104 147 98 127 42 79 50 12 38 131 120 141 96 161 92 103 116 60 89 81 54 7 168 48 108 135 111 56 94 175 30 165 122 88 41 145 86 82 93 17 69 117 177 114 90 105 91 149 80 179 160 65 128 151 97 40 176 163 174 83 153 156 129 182 150 44 110 33 11 124 15 2 14 67 71 39 66 99 119 181 47 157 74 123 87 36 171 164 49 31 22 169 130 138 64 76 9 52 126 136 155 5 102 63 13 137 173 152 29 72 125 118 35 59 26 178 148 101 51 162 57 142 134 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.08 11 0.27 13 0.3 14 0.41 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 0.24 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.11 25 0.33 26 0.05 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 0.56 4 -0.36 46 0.37 47 0.15 48 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.57 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 23 24 25 rings 5 3 4 28 30 32 rings 6 15 17 18 20 21 22 rings 6 26 27 28 29 30 31 rings 6 5 8 9 10 11 12 rings 32 1 0 1 0 0 0 0 1 2