56639546 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 16 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 23 23 24 24 25 25 26 18 21 13 22 9 10 11 7 13 36 17 22 43 8 9 27 10 28 29 30 31 32 33 12 34 35 37 38 39 14 15 16 17 40 19 41 18 19 42 21 22 23 24 25 44 26 45 26 46 47 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 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 7 5 8 9 27 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 3.6324 -2.3719 4.6816 -6.2429 -3.0462 2.6373 -4.4497 -5.3335 -4.8506 -6.2446 -6.7509 -6.7369 -2.0821 -0.6983 0.3361 -0.403 1.6788 1.9761 0.9265 4.3913 4.3247 3.9265 4.9751 4.839 5.4766 5.4087 -4.692 -5.9296 -4.7663 -4.2215 -4.7437 -5.8228 -7.25 -6.1783 -7.7874 -2.7506 -7.2533 -5.7202 -7.2541 0.1016 -1.1712 1.1328 2.3058 5.0405 4.8021 5.922 5.801 -1.4863 -1.3982 -0.3018 0.8263 -0.7619 -0.7381 -0.6625 -0.9605 0.742 0.2541 2.19 2.7567 -1.1281 -1.1593 -0.9533 -1.3917 -0.9491 -1.2255 -1.4369 0.5429 0.0876 -0.2374 1.7896 0.8889 2.5815 2.1309 -1.379 -1.8604 -1.1333 1.5011 0.8449 0.9492 -0.031 2.8507 2.1924 -0.4435 2.0942 2.9299 3.7222 -0.765 -1.5913 -1.6655 -0.9317 2.1605 0.5564 3.5466 2.7432 -1.3112 1.7624 2.5709 -0.0718 -0.363 1.6501 -0.0699 -1.2835 0.3703 -1.4185 -0.0481 1.3614 0.5833 0.1377 1.0499 -1.1994 0.6349 -0.7071 -1.6174 0.4305 -0.8879 1.5985 0.7078 -1.9182 -0.324 -1.6377 0.7259 -1.088 -2.2045 -0.1143 1.4553 -2.1559 -1.7438 -0.7114 -0.4069 -1.2801 2.0645 1.7279 1.3771 2.0968 -1.9407 -2.6613 2.5929 1.7282 -2.9536 -0.1015 -2.4442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360403A00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15140965075576410895 10319926 262 13118279244746327047 10378564 45 17060341790672869078 10554248 39 18197481962232422239 10670039 82 17989218035881878824 10693767 8 14333413320006604164 10906281 52 18409457972850187257 11475781 23 17060048225194526113 12422481 6 15285348518524993951 12596602 18 17240201041127267361 12661589 4 9006763315729987216 12778500 126 18040712559615385584 13533116 47 16950554446685891362 13690498 29 16701447009796894711 13782708 43 8718824280563739837 14211702 104 8934699108038522485 14251751 18 9151179731273181885 14251764 30 9367347029062096287 14347332 77 12607418675569861579 14528608 73 17418093234518327167 14931854 50 16630540561293747908 15082195 135 17846503603701770592 15183329 4 14692576524287250271 15188451 53 11386376958925190185 15238133 3 18410284826995200184 15326921 28 11604189035709931591 15348495 7 15140683596315450985 15352257 5 9367343739122623725 15475509 35 8502376607405162828 15475509 84 17096627843685994388 1813 80 10809338927919773126 18222031 100 11239704285054439155 1979834 28 15791449310022183330 19958102 18 14979960263574519989 20028762 73 8862948264237655076 20567600 247 11240008840589182692 20642791 268 16733551657910680310 20691028 202 18056481652334103473 20775438 99 13038319498988499476 21344244 181 13973686182325051029 21424621 283 18334864870955276723 21521239 73 14405183984395869703 21637258 2 10303816466885039171 21641784 216 17060348396343452105 21792934 111 15502361302448550951 22061861 79 15267342924935442741 22122407 14 18189058744853454000 221357 26 15267350634269981090 23081809 10 18410566289150734203 23559900 14 17968389974279768174 23569914 152 14976325102298324893 2748736 6 18410569566258247573 2838139 119 18412541024507567709 29717793 49 13902193672665372027 328310 630 18334855018237444397 33382 64 9943537318547546388 3472631 163 18261674873834116014 34797466 226 16271918367972563107 3680242 22 17530683199406555044 397830 11 14851614297208110793 4058900 60 17846229804459573311 504579 68 15913335654608136113 5104073 3 16805604801940158899 59682541 52 15410900634440219308 8863177 126 11242262843968828497 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 18.78 2.43 1.94 23.31 1.69 -0.41 15.18 3.48 0.69 0.33 -2.19 -0.08 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.073 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 4 55 33 18 40 36 43 52 2 24 5 22 39 53 10 32 44 38 19 9 15 50 49 51 8 25 6 35 47 48 23 16 54 46 45 7 12 34 37 31 13 17 41 1 11 27 20 42 30 28 3 29 14 56 26 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 10 0.27 11 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 0.12 18 0.1 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.55 7 0.3 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 14 15 16 17 18 19 rings 6 20 21 23 24 25 26 rings 7 1 6 17 18 20 21 22 rings 26 1 0 1 0 0 0 0 1 4