51486339 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 16 8 8 8 8 7 7 7 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 13 13 13 14 15 15 15 17 17 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 16 18 11 12 21 25 22 26 9 12 28 11 17 34 14 16 11 13 27 12 14 29 30 31 32 33 18 16 19 20 24 35 36 37 21 38 23 39 22 23 40 41 42 43 44 45 46 47 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 6 13 11 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 -0.8734 2.3535 4.1122 -3.5057 -5.7541 3.0809 4.6013 -0.1095 4.0082 2.096 3.5398 3.212 4.1054 0.8756 -2.284 -1.0798 4.4151 0.6401 -2.3195 -3.4123 -3.4832 -4.6115 -4.576 4.1412 -2.3107 -6.8618 4.994 2.2586 2.4915 1.8158 4.425 4.8238 3.1379 5.553 5.3271 3.5822 1.2621 -1.4161 -3.4593 -5.4155 3.2247 4.963 4.0281 -1.4822 -2.0556 -2.5084 -7.214 -6.6389 -7.6823 2.8117 -1.5795 1.9771 -2.2536 -1.4079 0.3964 -1.9527 1.5893 -0.6768 2.5866 -1.43 1.6519 -1.6079 2.4969 0.8716 1.6679 -2.7446 3.2496 -0.3214 1.2958 -1.0902 -0.6661 0.5269 -1.8722 -2.6154 -0.9034 -0.2376 0.1976 3.6096 2.3809 -1.0618 -2.4132 -2.073 -1.7866 -3.3301 -3.4372 4.011 -0.6126 2.226 0.9203 -1.2874 -1.1681 -2.4878 -2.7953 -1.8864 -3.5644 0.0535 -0.8514 -1.6187 -1.4703 -0.3945 0.0206 1.2636 -0.1351 1.3734 -0.8347 0.6755 1.1289 1.216 -0.1091 0.7905 2.3274 0.3384 -0.1869 -0.2079 -2.028 -0.7929 0.5351 -0.8888 0.5552 -0.1468 -0.8689 -3.2355 1.9533 -0.8787 0.9343 1.9365 1.2019 2.2563 3.2212 2.1413 2.549 -0.521 -2.1799 -1.867 -1.2418 1.0609 -1.4469 -1.4318 -3.1058 -3.4039 -4.1331 1.2596 2.7301 2.4627 -0.4788 -1.9499 -0.7595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03119E8300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 11455884763623147028 10692045 39 18200328649829502659 10928967 22 18188219731508164939 13402501 40 18335693962029417706 13533116 47 18130785707145170233 13911882 115 18272649035541315328 14251740 57 18131353007320181342 14681488 357 18271535251225843326 14790565 3 17542491740195353181 14866123 147 18048583834130469753 15664445 248 18041570264189622404 1813 80 17168135754645176301 1979834 28 17917419960873439130 20403669 9 18335975415578758163 20645477 70 18411410743776404800 20693207 138 18336546019306611596 21279426 13 18335690617104774277 21781051 124 17023193769049757955 2215653 11 18335127744260005101 22440779 20 16518540999674484105 23559900 14 18188495782457482367 255183 313 17694755795850325984 3004659 81 17676755527160190160 404807 14 17556033389785100807 6823239 73 18410297999702244050 9709674 26 18189047767412241953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.5 12.97 3.93 2.12 8.84 1.33 0.92 -10.13 3.07 -2.21 0.37 -3.25 -1.62 3.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1028.179 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 4 147 98 57 15 105 125 69 127 164 23 58 55 165 54 119 14 60 40 120 160 152 156 122 19 158 17 7 46 137 32 123 100 26 143 2 21 59 113 75 144 62 129 53 116 118 170 27 91 103 104 71 148 87 45 8 41 111 173 167 89 101 151 140 153 109 115 64 81 73 142 157 161 141 172 13 48 175 30 5 76 108 49 47 39 51 155 159 162 145 99 146 90 121 65 126 96 12 130 93 82 10 16 56 132 174 80 169 112 83 3 63 18 72 44 77 106 74 28 95 20 25 79 52 124 11 97 33 50 92 117 43 6 78 107 66 86 139 9 70 166 37 84 36 114 134 135 128 42 68 22 94 24 38 67 149 61 150 138 85 136 163 171 131 154 102 88 133 110 168 29 34 35 31 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.08 10 0.24 11 0.57 12 0.57 14 0.05 15 0.05 16 0.33 17 0.3 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 0.08 23 -0.15 25 0.28 26 0.28 28 0.37 3 -0.57 34 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 14 16 18 rings 6 15 19 20 21 22 23 rings 26 1 1 0 0 0 0 0 1 4