68827593 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 19 19 20 21 21 21 13 18 6 8 11 17 20 18 21 31 7 13 9 10 9 12 22 16 17 14 23 15 24 18 15 25 26 19 27 28 20 29 30 32 33 34 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 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 34 -0.3153 2.0167 -1.9839 3.5133 0.3525 -0.6337 0.0374 -2.1691 -0.9298 1.4669 -3.0395 -3.508 -0.0676 -4.2993 -4.529 2.189 2.17 0.9027 3.5725 4.1814 1.0728 -0.7474 -2.814 -3.694 -5.1505 -5.5553 1.6906 1.6697 4.156 5.2581 -0.6057 1.0761 0.5446 2.099 1.7979 2.3589 -0.1039 -1.172 2.6135 0.1082 -1.0229 -1.3809 -1.9628 -1.157 0.7631 -1.8024 1.3214 0.3611 -0.9675 -1.3915 -1.0562 2.1649 -1.5165 -1.3998 3.4443 -2.9571 1.7437 -2.7911 0.9996 -1.2684 -1.4765 -0.8819 -1.6986 -1.4891 2.3677 2.9413 4.3968 3.6179 -2.0012 -0.5255 -0.1918 -1.2598 1.1121 -0.356 0.0565 0.3289 0.4888 0.0271 -0.4759 0.5754 -0.8758 -0.2416 0.3018 1.192 -1.1625 -0.0665 1.1324 -0.1067 2.0484 0.8747 -0.8761 0.9809 -0.4445 0.4819 2.1545 -2.111 2.0276 -0.2069 1.3426 3.0184 2.1362 1.716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A39C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.5904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18126294034151994073 11578080 2 17169523333965725884 11680986 33 18043817695889087523 12236239 1 17385727946304367558 12716301 132 17171204405704006861 12788726 201 18197787609100262960 13134695 92 18202279212556999493 13140716 1 18335146427441758403 133893 2 17906413922325131316 14223421 5 18049445035001918827 14955137 171 18270141036291084867 15375462 189 17894917286789898499 15536298 74 18337675325138038583 1601671 61 18264490581605672239 16945 1 18115868503619958663 17804303 29 18335140886712315659 18222031 100 18272083881457846607 20510252 161 18120649137370384362 20600515 1 18337954485116736310 20691752 17 17313094302440595819 20905425 154 18194131934437218094 21029758 11 18340765957850169663 21033648 29 17059761218653768923 21041028 32 18343309149873396881 21267235 1 18040727926080611771 22182313 1 17969199287951624933 2297311 6 18338522915976649606 23366157 5 17750517462672758244 23402539 116 18338791217755868110 23419403 2 18193808570671304364 23557571 272 18198059175819653598 23559900 14 18114741659369099251 2748010 2 18188200022461860103 3411729 13 18267017443767724704 350125 39 18261398819807856661 352729 6 17326592723179864259 5104073 3 18266751345612652339 537710 114 18114186285036439782 5895379 119 16699803106321230657 633830 44 13118007664841964871 6442390 28 16976482910659154792 69474 34 18341878710846289018 7364860 26 18270403935048423563 81228 2 17981058422373065912 84936 31 17703218650315948552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 6.98 3.19 1.38 2.97 3.13 -0.07 -4.27 -0.22 -1.52 -1.31 -0.81 0.79 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 42 29 26 46 33 38 34 39 36 43 47 8 41 44 27 31 4 45 32 21 35 37 40 5 48 3 14 28 30 2 15 11 23 24 9 7 13 6 16 10 22 12 25 19 20 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.05 11 -0.18 12 -0.11 13 0.65 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 0.63 19 -0.15 2 -0.57 20 0.16 21 0.3 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 0.33 30 0.15 31 0.37 4 -0.62 5 -0.73 6 -0.24 7 -0.05 8 -0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 5 3 6 7 8 9 rings 6 3 8 11 12 14 15 rings 6 4 10 16 17 19 20 rings 21 0 0 0 0 0 0 0 1 2