44357321 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 15 15 8 8 8 8 8 8 8 8 8 8 7 7 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 9 -1 11 -1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 29 29 30 31 33 6 8 9 10 7 8 11 12 21 22 19 48 20 49 23 29 21 28 30 24 27 47 30 31 28 33 32 33 32 54 55 20 21 34 22 35 36 23 37 38 39 25 29 40 26 41 42 27 43 44 45 46 31 50 51 52 32 53 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 2 1 19 4 20 21 34 3 1 20 5 22 19 35 2 1 21 3 13 19 36 1 1 22 3 20 23 37 1 1 24 14 25 29 40 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 43 44 45 46 47 48 49 50 51 52 53 54 55 -0.7467 -3.2528 2.2695 3.8934 1.3272 -0.3422 -4.406 -2.1912 -0.9881 0.2139 -3.8257 -2.616 4.0073 -5.1346 5.4174 1.8916 2.2348 4.413 3.3264 1.8198 3.5283 1.3579 -0.0638 -5.3358 -6.556 -7.3919 -6.4702 3.2307 -4.1128 5.3125 4.1239 3.5812 1.4848 3.8015 1.4784 4.2842 1.4916 -0.2116 -0.7776 -5.5757 -7.1115 -6.2775 -7.7344 -8.2753 -6.5159 -6.7438 -4.7577 4.8505 1.6893 -3.2614 -3.8297 6.1387 0.4112 5.418 3.9945 -1.3884 0.1861 -1.8679 -3.3783 -0.8658 -2.5218 0.0312 -0.9305 -2.0846 -0.223 -0.3014 1.5548 -0.2459 0.6694 1.4689 0.9468 3.3519 4.3297 -2.0872 -2.1492 -1.6737 -2.5223 -2.1192 0.1835 0.9728 1.1235 0.7176 0.8748 0.4242 0.1622 1.927 3.2042 2.2306 -1.3973 -2.8786 -2.279 -3.5983 -1.0393 -2.6191 -0.8878 0.4605 1.9658 2.1584 0.4767 1.4219 -0.2728 1.6175 -3.3038 -0.6523 -0.1576 1.4829 -0.5344 2.3854 4.2224 5.2472 -2.2159 -2.1487 -0.3267 2.0259 2.3365 -1.1087 -0.9994 -1.6054 -3.5376 -2.1195 -3.4617 -2.043 0.2027 2.5652 0.0007 0.1601 -0.0718 -0.2308 1.8122 1.9726 0.349 0.5703 0.2227 1.1991 0.7489 2.0141 3.1562 0.1244 0.3312 0.1241 -0.0006 -0.1009 0.055 2.5179 2.7136 -0.1651 0.4004 0.3206 0.8848 1.2095 -0.0433 0.3738 2.122 1.9822 3.9924 3.5375 2.5305 1.8707 3.2133 0.7011 0.3325 0.1636 0.0739 -0.2528 -0.302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A4D6C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.9274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10615611 76 18131347527485035591 10674148 151 17775015587680249004 10906281 52 18194115455808882376 1200032 147 17987258748657135093 12128747 34 17678731246914074781 12633257 1 18410853223231487747 13627175 23 18272366495149192133 13782708 43 16733540499248204450 13828863 39 18338806735788686793 14705955 166 17240482473128456885 14765038 42 18270683189812651916 14840074 17 18131072606781808609 14950920 106 18334582296414210641 15297060 5 16988851578662620734 21033648 29 17095519587636236889 21033650 10 16414905461213393335 21458453 9 17169849992109608041 21585480 29 17823148972465467747 21716022 299 14690068387740413751 21796203 349 18337671906597292026 22122407 14 18192132829657772821 3178227 256 18187366537140862072 3459 110 18260269681232091235 38570 142 18199765771930884044 392239 28 18114459041519598751 437795 51 18114473288126508302 445580 8 17846498089374939617 469060 322 16227995145975160911 46939830 39 15257826415716115605 581034 39 17131551622828550185 5895379 119 17346019182350337358 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 598.24 15.11 3.82 3.12 23.83 1.71 1.44 8.55 -10.33 -7.24 -0.47 5.46 -1.61 -3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1240.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 141 168 21 74 94 71 6 146 40 54 36 48 67 84 111 61 130 143 142 98 56 184 29 132 81 167 58 9 76 79 186 169 10 187 33 178 3 185 149 32 177 166 51 102 92 62 37 93 139 59 63 126 18 77 114 43 135 35 120 173 23 95 159 14 86 42 27 80 134 170 45 11 182 39 83 123 147 78 5 156 91 87 118 66 44 151 47 75 112 96 181 125 20 148 113 28 8 107 53 97 155 60 50 41 4 163 162 25 136 64 165 121 160 26 153 128 89 129 104 138 90 17 175 38 119 22 137 65 49 145 108 13 30 157 73 188 117 12 158 68 133 109 69 100 174 34 176 150 124 15 82 70 189 164 52 99 55 180 183 106 171 116 172 7 179 16 72 152 103 85 2 140 57 31 127 19 144 154 46 131 105 24 101 110 115 88 122 161 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 1.44 10 -0.95 11 -0.95 12 -0.95 13 0.05 14 -0.9 15 -0.57 16 -0.57 17 -0.62 18 -0.9 19 0.28 2 1.44 20 0.28 21 0.54 22 0.28 23 0.28 24 0.27 27 0.27 28 0.11 29 0.28 3 -0.56 30 0.04 31 0.23 32 0.41 33 0.47 4 -0.68 47 0.36 48 0.4 49 0.4 5 -0.68 52 0.15 53 0.15 54 0.4 55 0.4 6 -0.55 7 -0.55 8 -0.54 9 -0.95 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 cation 1 14 donor 1 18 cation 1 18 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 3 13 15 30 cation 3 13 16 28 cation 3 16 17 33 cation 5 13 15 28 30 31 rings 5 14 24 25 26 27 rings 5 3 19 20 21 22 rings 6 16 17 28 31 32 33 rings 33 5 4 1 0 0 0 0 1 3