5488537 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 35 35 35 36 36 36 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 44 45 45 46 46 47 48 49 49 49 50 50 50 29 79 30 80 31 81 32 82 33 34 43 83 44 84 23 45 61 24 46 62 12 13 17 14 18 15 19 16 20 16 29 30 21 27 22 28 31 33 32 34 22 37 38 25 35 51 26 36 52 29 31 30 32 33 43 34 44 39 53 54 40 55 56 47 49 48 50 41 57 58 42 59 60 45 63 64 46 65 66 47 48 67 68 69 70 71 72 73 74 75 76 77 78 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 2 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 23 9 25 35 51 3 1 24 10 26 36 52 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 3.2511 3.5614 0.2823 1.7456 -2.1715 -0.7417 -4.6735 -3.211 3.763 4.2012 -1.5589 -1.3481 -0.442 -0.022 0.8842 1.0966 -2.885 -2.4651 -0.6213 0.2194 -4.0037 -3.7913 2.9062 3.9973 1.7401 2.5964 -3.1265 -2.2857 1.9501 2.392 0.4503 1.5077 -1.9864 -0.9207 3.7208 4.2797 -5.299 -4.8571 4.9092 5.676 5.7418 5.8793 -4.4147 -3.3572 4.8741 5.5569 -5.5033 -4.647 -6.5829 -6.2668 2.5377 4.7538 4.1012 3.0801 3.5666 4.1991 5.5289 4.5471 5.821 6.4289 3.204 4.0393 6.5338 6.2352 6.9145 5.2361 4.4909 5.4908 6.2873 5.6443 -6.5042 -5.4778 -7.3646 -6.4254 -7.0943 -6.3347 -6.5411 -7.0493 3.4404 3.9997 -0.6335 0.9396 -5.6337 -4.0838 1.6726 -0.3735 5.1514 -4.5721 4.669 -4.8334 4.4029 -5.3152 4.1246 -3.7844 0.6186 -0.7819 1.4975 -1.2931 0.9917 -0.4196 1.1298 -1.6608 2.9001 -2.6865 0.2562 -1.1551 4.282 -2.9693 3.3082 -2.3816 2.5232 -3.0635 1.932 -1.0047 3.7976 -3.2289 3.4592 -3.6226 4.1175 -3.7877 0.8413 -2.0954 5.0746 -4.4028 4.933 -5.188 3.0656 -3.9609 5.0775 -4.3326 2.2183 -3.4715 0.2304 -1.8896 5.3147 -2.1782 3.0969 4.3121 -4.6015 -3.1383 4.8747 6.1063 -5.0578 -3.608 4.2733 -3.2085 5.6901 3.9527 -5.5425 -6.077 6.1022 4.899 -3.52 -4.9491 2.6462 -4.175 0.0939 -0.4951 0.9728 -1.1506 -2.7502 -1.9885 2.1001 -0.1608 5.3876 -5.0691 4.5555 -5.7435 -0.358 0.3237 -0.0414 0.0205 -0.0378 0.0291 -0.0477 0.0588 -1.1916 -1.239 -0.0075 0.0032 -0.0165 0.0045 -0.0148 -0.0043 -0.009 0.0123 -0.0276 0.0146 0.0003 0.0112 -0.0041 -0.0296 -0.0345 0.0077 -0.0197 0.0227 -0.0237 -0.0025 -0.0365 0.0165 -0.0296 0.0237 1.2925 1.2441 -0.0021 0.0212 1.3251 1.209 0.0561 -0.0816 -0.0215 0.0323 -1.1912 -1.3039 -0.0125 0.0317 0.4857 -0.458 -0.0191 -0.0723 1.4169 2.162 1.404 2.1255 2.2062 1.4137 2.0752 1.2777 -2.0323 -2.0655 0.0467 0.05 -0.1398 -0.074 -1.2696 -2.0788 -1.4014 -2.2052 0.0116 0.0135 -0.2683 1.2903 1.1294 -1.2629 -1.0992 0.3009 -1.2116 -0.5198 -0.2486 -0.1816 -0.0499 0.0671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053BF9900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 269.0673 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 112.066 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 162 17543360800867783396 10050765 1 18410855460671565199 102385 1 18410855485924358818 10290309 65 18337670918723697677 10439779 11 18410851024144441472 1100329 8 18266178340475775091 11135926 11 18121492720792686805 11136131 41 18262789800437056370 11513181 2 18200878499510659919 13294257 79 18268137666729823242 14394314 77 17835240043609892105 14790565 3 17905611360256805196 14937079 2 18194118516986505857 15200665 1 17402048293621206986 15320294 125 17683495688664363248 15320467 1 18338517551113441221 15400415 2 17906452487180308553 15439362 3 18410005521020133045 15790856 291 17259354791639678182 15815584 197 17833573540206318151 15890870 6 17759520366939130317 15927050 60 18268712886117399118 17627616 140 18337396048899649380 19611394 137 18116173090470441179 21133410 127 18114739429838949533 21779490 112 17759266359265280572 21796203 349 17761533246354662080 22311459 1 18122624943055146429 23559900 14 18340198596754351977 3383291 50 17402325374872461576 3388396 114 17910095134943184527 3882209 13 17907817951493432207 469060 322 17836376942822498280 5776283 40 18337688485334435244 6700243 42 17627256471846169742 9961470 85 18340753863064743049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 972.06 13.62 10.98 0.86 1.18 0.76 -0.02 -1.61 -0.19 -14.78 -0.01 -1.11 0.03 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2287.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 483.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.53 10 -0.9 19 0.09 2 -0.53 20 0.09 23 0.41 24 0.41 25 -0.14 26 -0.14 27 0.09 28 0.09 29 0.08 3 -0.53 30 0.08 31 0.08 32 0.08 33 0.4 34 0.4 37 -0.14 38 -0.14 4 -0.53 43 0.08 44 0.08 45 0.27 46 0.27 47 -0.15 48 -0.15 49 0.14 5 -0.57 50 0.14 6 -0.57 61 0.36 62 0.36 7 -0.53 71 0.15 72 0.15 79 0.45 8 -0.53 80 0.45 81 0.45 82 0.45 83 0.45 84 0.45 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 22 1 1 donor 1 10 cation 1 10 donor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 6 10 24 36 40 42 46 rings 6 11 12 13 14 15 16 rings 6 11 12 17 18 21 22 rings 6 11 13 17 19 27 33 rings 6 12 14 18 20 28 34 rings 6 13 15 19 25 29 31 rings 6 14 16 20 26 30 32 rings 6 17 21 27 37 43 47 rings 6 18 22 28 38 44 48 rings 6 9 23 35 39 41 45 rings 50 2 0 2 0 0 0 0 1 986