70354469 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 9 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 13 7 10 16 14 19 40 6 7 8 10 12 13 9 26 27 11 28 29 15 13 30 31 14 32 33 34 35 17 36 18 37 18 38 39 20 41 42 21 22 23 43 24 44 25 45 25 46 1 2 1 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 2 1 2 1 1 1 1 1 1 1 2 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 41 42 43 44 45 46 8.4522 -6.031 -3.6374 2.146 -2.5332 -1.6348 -3.7601 -2.2879 -3.6099 -2.3272 -4.682 -0.218 -4.9265 0.752 -1.9713 -4.5886 -2.8909 -4.2462 3.0395 4.486 5.1949 5.1169 6.5348 6.4568 7.1657 -1.8174 -1.6063 -3.4433 -3.9721 -4.3886 -5.6252 -0.0026 -0.025 0.5922 0.5176 -0.9629 -5.5881 -2.6401 -4.9551 2.2907 2.8826 2.823 4.7144 4.5749 7.087 6.9484 -0.3284 -0.8872 0.8537 -0.0339 -1.0657 -0.0007 -0.5262 -2.5315 -3.2762 1.1697 -2.8441 -0.122 -1.3352 0.1172 2.5477 1.8396 3.4907 3.1359 0.2072 0.0639 1.1714 -1.176 1.0391 -1.3083 -0.2007 -2.8789 -2.7637 -4.3567 -3.0718 -3.1309 -3.348 0.597 -1.1114 1.1264 -0.5907 2.831 1.5337 4.5444 3.9267 -0.977 1.2162 -0.4877 2.1425 -2.0468 1.901 -2.2736 0.5229 -0.6676 -0.0375 0.1751 0.3084 0.5429 -0.0523 0.4056 0.6293 0.328 -0.3775 0.9446 -0.3681 -0.2279 0.4065 -0.3221 0.1319 -0.2456 -0.9485 -0.5556 -0.0902 -0.6564 0.2738 -0.2924 0.1727 -0.522 1.2304 0.5573 1.6456 -1.3939 -0.1389 1.7463 1.376 -0.6273 -1.0337 0.6885 -0.6005 0.1868 -0.4587 0.5355 -1.3519 -1.7707 -0.0053 -1.0157 0.6365 -0.3704 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431862500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.7829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410292497939003452 10319926 262 18341316843678437120 10411042 1 18122063367723816739 10595046 47 18335423495765847972 10835480 77 18272930484558636208 11315181 36 17968098650652111308 12107183 9 17830166914429502938 12616971 3 16950575376182759708 12788726 201 18335133198874006235 14347332 77 18338801220459711637 14508225 48 18339071722707877221 14790565 3 17693385438962647441 14844126 61 18337114557265822571 15131766 46 14999707587019665965 15183329 4 17458340845506734938 15419008 42 17984983687859251134 15876981 60 18335144215106580429 16087824 20 18410293572609508521 16992828 155 17386847192938085805 17844677 252 18410300233222582740 18927931 339 18410020956947387367 19489759 90 18408324384709278600 19958102 18 18261952947112748335 21236236 1 18412265021377078005 21315763 129 18411138056867192988 21623969 137 17275111635042530510 23081809 10 17821736035740806636 23559900 14 18267578181907680625 23572383 38 18129952178531114278 25147074 1 17823124662401354810 255183 313 18197521566442493129 335352 9 18411131464603713655 4073 2 18259992587385740818 4214541 1 18409732842009122876 5283173 99 18411982438541664656 531348 171 18410857616297190338 559249 180 18335701615671863782 5969126 39 18272081747444195439 6327066 14 18044369423446983861 99344 41 18337104559125692178 9981440 41 18334585611654962979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.38 19.41 3.47 0.81 41.55 0.73 0 -3.12 -1.2 -7.63 0.19 0.06 -0.09 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1071.61 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 9 63 11 46 20 62 57 15 29 43 51 50 59 16 31 24 60 10 54 18 35 5 23 2 49 6 58 41 37 12 3 39 22 52 4 30 7 34 8 17 48 42 65 26 25 61 55 13 19 28 44 38 45 53 36 32 47 21 40 14 27 56 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.19 10 -0.2 11 0.06 12 0.18 13 0.59 14 0.27 15 -0.11 16 -0.18 17 -0.15 18 -0.15 19 0.41 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 3 0.33 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.18 6 -0.18 7 -0.24 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 5 3 5 6 7 10 rings 6 20 21 22 23 24 25 rings 6 3 10 15 16 17 18 rings 6 5 7 8 9 11 13 rings 25 0 0 0 0 0 0 0 1 2