54664532 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 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 16 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 30 30 14 50 15 18 27 30 9 11 37 12 13 18 15 16 42 9 10 12 31 13 32 11 14 33 15 34 35 36 17 38 39 19 20 40 23 41 22 21 44 45 21 43 46 47 48 23 24 49 25 26 27 51 28 52 29 29 53 54 55 56 57 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 8 9 10 12 31 1 1 9 5 8 13 32 1 1 10 8 14 11 33 2 1 11 5 15 10 34 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 50 51 52 53 54 55 56 57 1.916 3.3369 -2.6652 -5.9452 2.6074 -0.6559 5.2075 1.53 1.4901 2.3276 3.356 0.0772 0.1128 2.9528 3.9437 5.975 -0.3829 -1.971 5.4182 7.2338 6.8824 -2.5281 -1.7384 -3.8997 -4.2774 -4.8211 -5.5762 -6.12 -6.4977 -7.2888 2.0514 1.585 1.6634 4.1463 -0.2991 -0.1213 3.2158 3.5894 3.5561 6.1726 0.2026 5.6104 7.1938 4.8507 4.8439 8.185 7.0757 7.3263 -2.0847 2.3391 -3.5664 -4.5484 -6.8372 -7.5219 -7.4083 -8.0096 -7.4878 3.2684 -0.8088 1.9533 -1.4738 0.4954 1.5714 -0.5494 2.4407 1.4302 1.7072 0.9728 2.7229 0.8336 2.6473 -0.2162 -1.6819 -0.2618 1.2758 -3.0698 -2.0493 -3.5275 0.0345 -0.6631 -0.4233 -0.7354 -0.5447 -1.1691 -0.9781 -1.2905 -1.9109 3.3612 1.9507 1.0084 1.6626 3.607 2.8488 0.4672 2.0932 3.4242 -1.5622 -0.8635 0.0141 -1.7772 -3.5837 -3.0965 -1.709 -4.2208 -3.9267 -1.5692 3.8593 -0.6499 -0.3008 -1.0709 -1.6208 -2.1093 -1.1291 -2.8522 -2.429 -1.3957 -0.5175 -2.231 1.3538 0.564 -0.0465 0.4101 1.5695 -0.6678 0.1805 0.0505 1.4394 -1.6894 -0.5058 -0.5952 2.0246 0.2383 -0.2157 0.2179 -0.0515 0.8961 1.735 0.615 -0.6909 1.6555 -0.9567 1.3896 0.0836 -2.4307 0.7027 2.5298 -1.1966 0.5047 0.5781 -1.0167 2.1707 -2.3866 -1.2082 -1.6679 2.7097 0.6984 1.2795 -0.996 0.7182 -0.1998 0.7706 -0.9707 2.2242 -3.075 -1.5099 2.6795 2.2002 -0.0517 -3.5009 -2.1682 -1.9071 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03421D5400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.9797 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12751235891852597194 10622 236 17753885022619975618 10670039 82 16153704293512656343 10693767 8 18341321301638685983 11135926 11 17826545376742078436 11273773 42 11818997379110553299 11410812 94 16009027221548379110 11720765 8 18334299803124952188 1200032 147 10881400907329527516 12166972 35 18411705370332904546 12390115 104 9367045767366192976 12596602 18 9079121063978941357 12760667 363 18341336612827474307 13540713 5 18193867906214756376 13782708 43 18343299245557246170 14068700 675 17917713483201812410 14251764 75 8574706910270042414 14347332 77 18339647745755698968 14931854 50 17531249409799583394 15183329 4 16660647319733879962 15419009 47 18119806898441898181 15519825 34 15122925392642112671 17857418 61 17632581591236787287 18393751 57 16981771999617906912 19304144 158 16230015000823106956 19315092 285 17775003479771432842 19438510 23 8286190652779299262 1979834 28 13254805654568979248 19958102 18 17458349594202428706 20028762 73 17846781780708483950 20567600 247 18273211993288618771 20691028 202 8141498204141459950 20775438 99 18048586311856912466 21344244 78 14907902708017036723 21585483 132 18129644396754238967 21637258 2 17989485221064013163 21756936 100 9006189298425910064 21792938 703 18269828890652759507 23522609 53 17913804766215044728 23536364 44 17895188853240179429 23559900 14 17968948607442390816 23569914 152 17832111980743002263 23569943 247 18341616975909569091 2838139 119 13190346785459169990 32027 91 18411982502707672595 34797466 226 17313949778833426333 3504750 166 17917714557217851761 376196 1 16739748651295021588 38570 142 11314313836768558218 392239 28 14835539394376338870 4066623 53 16950279612082204844 4339292 15 18264492794432604566 439807 62 18409173181763422899 46194498 28 17749392619581338180 463206 1 18201441427599100551 50009960 94 15553011512462581823 508180 173 15068630387180605564 5104073 3 15625666149946810091 57035037 87 14851894712250663542 5718773 13 18271803497777394742 59682541 52 18041005072236015180 6608658 132 14996558443772953783 6712543 237 16199870540543275358 96874 4 18060131033498410038 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 18.77 3.49 2.02 2.95 0.16 0.59 -23.15 6.2 -5.81 1.53 2.55 0.17 -2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1262.571 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.9 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 35 44 27 40 31 26 32 33 45 41 38 20 14 37 9 24 28 4 34 42 11 36 12 39 19 22 13 29 25 21 17 23 10 30 43 15 18 16 6 3 8 5 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.57 16 0.22 17 -0.15 18 0.62 2 -0.57 22 -0.01 23 -0.15 24 0.03 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 37 0.36 4 -0.36 41 0.15 42 0.37 49 0.15 5 -0.9 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.47 7 -0.65 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 4 16 19 20 21 rings 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 24 25 26 27 28 29 rings 6 6 13 17 18 22 23 rings 30 4 4 0 0 0 0 0 1 2