54731749 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 16 9 9 8 8 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 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 18 19 20 21 22 16 18 19 19 20 34 21 13 16 17 21 32 9 13 14 10 23 24 11 25 26 12 27 28 13 29 30 15 19 16 17 18 20 31 22 22 33 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 -1.0246 0.1167 0.0892 -4.0856 -4.2178 1.5814 -2.1547 2.371 3.5103 4.8582 5.0475 3.9705 2.5739 1.0542 -0.0106 0.3343 -1.4304 -2.1061 0.8098 -3.521 -3.542 -4.2241 3.3634 3.5691 4.9138 5.6657 6.0383 4.9976 4.0226 4.1678 1.7071 -1.653 -5.3089 -5.0526 2.546 -2.6439 -2.6784 2.5699 -2.1923 2.0225 -1.1616 -0.2806 -1.2641 -0.6463 0.6814 1.6727 1.102 -0.7539 0.168 1.5134 0.0242 1.2278 -2.2334 1.3179 -1.1649 0.1735 -2.0714 -1.694 -0.4832 -1.3394 1.0939 0.5221 2.562 1.9983 -2.8456 -2.0423 0.172 2.4628 0.0177 -1.1168 1.0511 0.006 -0.0161 0.019 -0.0038 0.0216 -0.0237 0.3419 -0.3798 0.0526 0.011 0.0095 0.0107 0.0159 0.0044 0.0076 -0.0171 0.0027 -0.009 -0.0054 0.7016 -1.0311 1.426 0.0806 -0.1593 -1.4644 -0.5865 1.0816 -0.0277 -0.0059 -0.0096 0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034323E500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411130329492754459 10411042 1 17617941773943854530 10616163 171 18411982434088090823 10967382 1 18338797793176224488 11132069 177 18411135801370831920 11578080 2 16735506352844550855 11806522 49 18409448128210118812 12403259 226 18340199808009547569 12839892 36 18266443348490162882 13140716 1 18411415094383096920 138480 1 17402048894737630467 13862211 1 18339074994808435030 14223421 5 18266179418217102453 14787075 74 18338234976451087986 14790565 3 18410018762309062212 15196674 1 18410573989799982728 15209289 33 18410854394976285403 15536298 74 18342175570517387064 16945 1 18194966244730111913 17492 89 18410293579854641298 19591789 44 18339641243101125630 200 152 18130782365581440429 20028762 73 17986953157671803263 20261772 1 18201157775105444118 20510252 161 18343303690706258672 21267235 1 18410582798751572059 21421861 104 17681271066374299792 221490 88 18264212572224594353 2334 1 18339080505151106081 23402539 116 18411975871525742764 23559900 14 18197776605536579126 2748010 2 18410853304202597109 2871803 45 18336819883938675759 335352 9 18266458698323223764 34934 24 18338513015818010653 350125 39 18411422855853126753 3680242 22 18191024495765938834 4214541 1 18410573968067008197 474229 33 18411699906749628982 5104073 3 18411136930947361464 59755656 215 18339928103929922143 6138700 20 18266464196794407686 69090 78 18412543253911930026 7364860 26 18125722275288544462 77779 3 18410575089190427628 9709674 26 18270121184651224487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.35 9 2.94 0.68 2.07 0.48 0.01 -0.86 0.06 -1.28 0 0.1 0.17 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.839 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 12 0.14 13 0.17 14 -0.14 16 0.3 17 0.06 18 -0.01 19 0.82 2 -0.34 20 0.12 21 0.62 22 -0.14 3 -0.34 32 0.37 33 0.15 34 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 15 16 17 18 rings 6 6 8 13 14 15 16 rings 6 7 17 18 20 21 22 rings 6 8 9 10 11 12 13 rings 22 0 0 0 0 0 0 0 1 44