4232750 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 17 16 8 8 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 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 13 12 14 12 10 11 13 13 15 31 8 9 12 22 10 23 24 11 25 26 27 28 29 30 16 32 33 17 18 34 35 36 19 37 20 38 21 39 21 40 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 2 1 1 1 1 1 1 2 1 2 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 32 33 34 35 36 37 38 39 40 4.7063 0.544 -4.1999 -2.2896 -0.1717 2.1437 -2.649 -1.3276 -2.6258 -0.1018 -1.3733 -2.9967 0.8557 -4.6558 2.7584 -5.9947 3.8332 2.2707 4.4383 2.8758 3.9596 -3.4463 -1.2635 -1.3045 -3.5151 -2.6457 -0.038 0.7808 -1.379 -1.3846 2.7769 -4.7609 -3.9285 -6.3733 -5.9091 -6.7281 4.2114 1.4443 5.2818 2.4955 -3.4053 3.8463 -0.758 -1.78 1.4555 1.9148 0.5794 0.5715 1.5733 0.4779 1.4365 -0.7946 2.3014 -2.0091 0.6395 -1.8022 0.3898 -0.3294 -0.8668 -1.586 -1.8547 0.8614 1.5107 -0.2391 1.4866 2.5879 -0.5186 0.632 2.1825 0.4638 2.6737 -2.7311 -2.3864 -2.741 -1.0683 -1.4077 1.1529 -0.1373 -1.0621 -2.3446 0.2014 0.9359 0.0264 -0.7754 0.1001 0.0966 -1.1077 -1.8843 0.0591 -0.9767 0.9223 -0.6138 0.361 0.5507 0.1221 1.2261 -0.7142 0.9824 -0.6897 1.007 0.1709 -1.8083 -2.4502 -2.6222 0.6932 -0.3605 -0.5289 -1.6042 1.7205 1.4311 -0.1468 -0.2668 1.2782 1.6398 2.0343 0.515 -1.3885 1.6603 -1.3471 1.6863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040962E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.9077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18118942730270306044 12107183 9 18272103677879375561 12553582 1 18271516568001846638 12633257 1 17917438682836719263 13103583 49 18200894949572974395 13140716 1 18200308810579633112 13533116 47 18266744774043371163 13911852 28 18411979157213329527 13955234 65 18126004016537897369 14251764 30 18408327709157150811 14866123 147 17909266875815877273 15042514 8 18197502818150557809 15375462 189 18340483482024753399 15475509 35 18119542174365039091 15537594 2 18341615974596145574 16752209 62 17836626544916041436 17492 89 18337954463943255646 193927 3 18413108333784190326 20291156 8 18341608200910755876 20567600 75 18114735049799598551 20775530 9 18334565820287471902 21033648 29 15841279134116814601 21713013 43 17822567209953272534 221490 88 18408601483077391368 22950370 63 18410581660284395946 23379529 103 18269841917699907694 23559900 14 18188200001092882533 2838139 119 10591775238174832011 3057174 1 11963389605293248304 3117164 225 18342466963100982025 314173 41 18341054115716910780 3323516 105 18261106421726810617 3421961 26 18340767147324288216 345986 75 17989211451485569707 458136 41 17905325487318440709 46194498 28 17313668272995262853 465052 167 18270689774160624895 5104073 3 18201155464581623680 5486654 36 18336831896730003425 57527585 21 15576720143899888854 633830 44 12685929191528875004 7097593 13 18057878241773580397 7970288 3 18339361868459258362 88748 71 18335703806100111386 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 416.19 10.51 3.73 1.27 4.71 1.14 0.24 -12.04 -1.69 -1.36 -1.41 0.6 0.07 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 843.624 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 244.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 66 57 155 5 180 80 18 73 135 19 96 20 131 140 122 100 174 14 156 97 148 25 56 116 7 78 124 60 13 106 27 54 170 111 161 17 113 164 9 176 11 82 181 74 137 88 53 42 81 85 165 22 160 121 83 28 55 118 64 149 136 158 110 3 23 126 6 102 153 175 112 30 46 92 67 2 172 159 93 39 84 145 117 179 169 139 151 76 21 144 10 138 75 89 70 173 63 87 32 68 114 40 150 50 163 44 134 29 16 125 37 171 152 99 142 52 103 127 62 133 157 31 94 101 49 8 146 143 51 79 120 105 58 119 36 4 12 132 71 59 98 33 43 141 48 15 47 41 177 154 128 95 61 168 38 24 167 178 109 115 77 65 45 69 90 107 129 123 104 162 108 130 147 91 72 34 86 166 35 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.18 10 0.3 11 0.3 12 0.66 13 0.5 14 0.28 15 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.18 3 -0.43 31 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.66 6 -0.55 7 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 2 acceptor 1 4 acceptor 1 6 donor 6 15 17 18 19 20 21 rings 6 5 7 8 9 10 11 rings 21 0 0 0 0 0 0 0 1 2