8175 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 28 29 30 31 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 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 5.3068 -1.1869 0.1257 -2.3961 1.335 -3.7374 2.6763 -4.9469 3.8809 -6.2512 5.1938 -1.2414 -1.2143 0.1626 0.1704 -2.3247 -2.3704 1.2922 1.2807 -3.7828 -3.7878 2.7013 2.7506 -4.9365 -4.892 3.8858 3.8437 -7.1036 -6.3502 -6.3043 6.0906 1.117 -0.5016 0.287 0.4349 -0.6507 -0.3036 0.0866 0.6316 -0.8489 -0.1498 -0.1024 -1.1193 -1.1822 0.9547 0.9179 1.0709 1.1041 -1.2785 -1.3276 -0.9393 -0.9736 0.7529 0.7332 1.2697 1.2918 -1.5131 -1.4681 0.5367 -0.8012 -0.7709 -0.7425 0.0194 0.0347 0.0256 -0.0204 0.0484 -0.0442 0.0169 -0.0246 -0.0332 0.0231 -0.0457 0.9392 -0.8248 0.8946 -0.8703 -0.9115 0.8487 0.947 -0.8135 -0.9371 0.8233 -0.855 0.9005 -0.9157 0.8487 0.8374 -0.9358 0.0336 -0.851 0.923 -0.1116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FEF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -2.376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11287383 113 18261114096833355554 114248 4 18410573980861758603 12815109 37 18113337505278183053 13533116 47 17240755139311269442 14123238 8 18411138030326807695 1420 363 18260272945143206243 14251718 22 18411699894128367227 14251732 16 18336548325772335259 15242439 84 13398627260070765071 17834072 33 18059852895726280845 17834076 25 17632577145296873918 187816 3 15769776857891558579 20645477 70 18201442407453063662 20719005 15 18410573972282431975 20767249 13 11386368140571321779 20767249 213 18260550038794248005 220451 1 16559031584539300247 22896161 15 18338516443296936335 23402539 116 18408880746320024631 366044 4 18260830397433325059 42788 4 18410573976672286349 4463277 17 18412826872156644097 59345606 91 18412543210492745681 8209 1 18410856559639796103 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 15.13 0.89 0.61 3.93 0.04 0 1.59 0.13 -0.49 0 0.04 -0.01 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 391.272 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 143 4 126 62 144 21 168 19 155 67 165 9 53 55 42 105 2 139 23 3 114 163 41 81 145 18 121 43 80 5 176 120 51 141 68 150 61 159 123 115 173 102 16 66 8 79 10 28 169 162 86 47 135 75 25 156 7 142 124 17 52 74 177 87 84 122 152 56 65 160 118 132 31 14 24 101 175 103 27 94 45 46 59 35 171 104 58 32 172 164 117 111 91 158 22 26 147 73 40 39 167 48 49 113 134 95 60 166 137 63 37 82 69 148 136 30 78 106 119 34 151 85 107 99 13 129 100 88 11 96 149 64 146 112 54 29 38 76 15 154 97 36 131 33 12 170 110 161 109 108 57 20 157 6 44 133 98 77 125 128 70 138 50 174 71 93 153 83 90 72 127 89 140 116 130 92 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 4 1 -0.57 11 0.45 31 0.06 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 1 1 acceptor 1 10 hydrophobe 11 0 0 0 0 0 0 0 1 2