53635102 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 8 7 7 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 10 5 7 21 6 8 10 30 31 6 10 20 9 8 11 12 13 14 15 22 16 23 17 24 18 25 16 26 27 19 28 19 29 32 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 2 6 10 20 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 0.0642 -1.4003 -0.3774 0.3769 -0.0077 0.4539 -2.2694 -1.7585 1.8931 0.1502 -3.6565 -2.637 2.6677 2.4927 -4.5262 -4.0163 4.0421 3.8669 4.6417 0.5891 -1.7804 -4.0698 -2.2489 2.2161 1.9018 -5.6 -4.6909 4.645 4.3341 0.4297 0.4955 5.7117 1.8161 1.2364 -1.1544 3.4649 1.2058 -0.2033 0.2616 -0.9166 -0.4509 2.1694 0.4249 -1.9037 -0.2614 -0.8752 -0.5617 -1.7248 -0.4963 -1.1101 -0.9208 1.5573 2.0883 1.3289 -2.8232 0.0577 -1.0231 -0.4219 -2.4955 -0.3514 -1.4398 3.7323 4.2076 -1.1041 1.7509 -0.9599 0.1176 0.1769 -0.5568 -0.1919 -0.5034 0.0556 -0.1496 0.5774 -0.6113 0.5189 -1.294 1.0361 -0.1464 0.4223 -1.2528 1.0774 -0.067 -1.406 -1.3558 -1.0527 0.9504 -2.2296 1.9364 -0.2291 0.7831 -2.1444 2.0008 -0.8008 0.8579 -0.0349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0332681E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.4143 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18410285904578492234 11543360 7 16587746459826734599 11578080 2 17532905351377722108 12236239 1 17676488320296905918 12403814 3 17168427056648893853 12553582 1 18410569608775533639 12707595 3 18411701027662233831 12714826 92 18335135371567924623 12788726 201 18262240997684012048 13134695 92 17560516308865034729 13140716 1 18265337386185381563 14787075 74 18117274968487318768 15342168 16 15696563741873697090 15375462 189 18113904844429835275 15848700 24 18273491277768289326 16752209 62 18263077734506671806 16945 1 18335139739639387309 17357779 13 17988915639612846001 17804303 29 18335702775866798223 1813 80 18060147539188967148 18186145 218 13262399964059636758 18222031 100 18131068259647060215 200 152 17748829596708352818 20097449 115 18341891908991087113 20510252 161 18268426841564549624 20600515 1 18130237020271619436 21033648 29 16988835052119141803 21041028 32 18131074852796626881 21267235 1 18041007227756248411 21296965 67 18341896302763404992 2297311 6 18341341002801093318 23175994 123 18343024389151401733 23366157 5 17898849316427639181 23402539 116 18200867396603318430 23419403 2 18194092270599479372 23557571 272 18271810060618713822 23558518 356 17831585271133066018 23559900 14 18408880707950233294 238078 22 18337121124080446046 2748010 2 18268409365126734117 298252 57 9439399125299149708 3004659 81 17894909590683504250 3286 77 18269555095540803431 3411729 13 18125996307214058328 5902787 121 18409445924981690114 68521 5 18339082588141718460 69090 78 7925621198732869896 7364860 26 18125162890094850653 7495541 125 18189059844839451971 81228 2 18056775233915818464 8863177 126 17825684506466670443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 8.21 2.33 1.16 0.8 2.03 0.11 -4.96 -0.81 -0.64 0.71 0.78 0.17 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 816.376 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 6 2 5 8 4 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.37 31 0.37 32 0.15 4 -0.8 5 0.49 6 0.3 7 0.1 8 0.18 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 6 2 3 5 6 7 8 rings 6 7 8 11 12 15 16 rings 6 9 13 14 17 18 19 rings 19 1 0 1 0 0 0 0 1 8