69197623 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 16 9 8 8 8 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 4 -1 6 1 1 1 2 3 3 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 18 19 20 20 20 21 21 21 7 10 18 14 20 6 16 21 7 8 9 10 13 11 12 15 14 22 17 23 18 24 16 19 25 17 26 19 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 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 -1.1969 -6.0546 3.8633 -0.8184 5.1165 -1.3025 -0.4604 -2.6056 0.9798 -2.7418 1.7407 1.6089 -3.7022 3.1307 -4.0253 3.7598 2.9989 -4.9719 -5.1298 4.1308 5.6799 1.2586 1.0292 -3.5915 -4.1655 3.4184 -6.1301 4.7284 4.699 3.1966 5.3628 5.4791 6.7663 1.1281 -0.8445 -1.6378 -0.8254 0.4157 -0.2258 0.337 -0.1185 0.354 0.6178 -0.6594 1.3844 -0.6269 -0.6426 0.8611 0.3879 1.4014 -0.3761 0.354 -2.7884 1.5039 -1.4674 2.1809 -1.1955 1.4269 2.2322 0.5331 -3.4861 -2.5131 -3.2823 1.4937 2.464 1.3666 1.5585 -1.0938 1.1431 -1.5913 -0.2494 -0.5891 0.2226 -0.2859 0.1028 0.9013 0.6855 -0.5959 -0.9853 0.5695 1.4189 -0.1291 -0.7116 -0.4574 0.7221 0.3438 -0.9794 1.2321 -1.0567 -1.9027 2.3348 -1.2685 1.1088 0.9368 -0.5504 0.0583 -2.0278 -0.492 -0.9749 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FDF3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.5792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18272374152643130457 11471102 20 17967533476143091880 12107183 9 17763750892477379600 12236239 1 18343587338883484816 12670546 56 18413386531669309553 12730499 353 17748834037899449626 12788726 201 17917721166486932841 12839892 36 17489299742580604103 13167823 11 18413671292417139059 13288520 33 17060625520945461293 13533116 47 18412260614598435186 13544592 145 16588028982775303466 13583140 156 18189060948498074625 13631057 29 18048319134752658979 13760787 5 18335702719425458059 13862211 1 17418082248804387031 14294032 229 17559973022074157697 14386348 63 16298389067139876336 14573314 32 16877659037577242381 15375358 24 16370727049759943072 17349148 13 17917992776329783493 17834072 33 18411136956579715425 17844677 252 17895474726284259917 1813 80 18265339396129881870 18681886 176 17418095464234334952 200 152 18334856117384932345 20279233 1 16226051089215762104 20645477 70 18040990709775985370 21033648 29 17240751922112167781 21065198 48 18342460309368510617 21065201 7 16558758883790332749 21267235 1 17346321557318210351 21641784 216 17458642077117237244 220451 1 18343588443022252979 22224240 67 18335977662875406136 22646028 1 18343580724723312043 2297311 6 16559041501370990081 23175994 123 17167869655957047893 23366157 5 17700112581592193689 23402539 116 17060340721131580045 23557571 272 16056891229603927817 23559900 14 14346069764094350610 300161 21 18413668015204156832 34797466 226 15647637591128904902 42630746 31 18186801379526446242 474 4 18193837274423364984 5104073 3 17346314955974933395 5281201 14 17458061538786713748 542803 24 18272656757043460080 573450 72 17988924431880022873 7164475 11 18265615386248901288 7970288 3 17972872567122315914 8272917 22 18334300842548559942 90127 26 17603585175551373437 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 406.16 12.81 1.68 1.31 2.16 0.84 0.09 0.9 -1.76 -2.63 0.14 0.71 -0.05 -2.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 884.358 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 6 4 2 7 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 0.04 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.36 4 -0.63 5 -0.36 6 0.8 7 -0.09 8 -0.08 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 anion 1 5 acceptor 5 1 6 7 8 10 rings 6 8 10 13 15 18 19 rings 6 9 11 12 14 16 17 rings 21 0 0 0 0 0 0 0 1 1