53239958 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 17 17 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 13 14 15 17 17 18 18 19 20 20 20 13 14 16 12 15 16 20 29 9 10 12 11 13 14 9 15 16 21 11 22 23 24 17 18 25 19 26 19 27 28 30 31 32 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 10 6 22 11 7 23 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 -2.5715 -3.2269 4.3043 2.3443 5.5454 0.8438 -3.0001 3.222 1.9293 -0.5379 -1.6302 1.1027 -3.5091 -3.7982 3.3744 4.3762 -4.8163 -5.1053 -5.6143 6.7674 1.7652 -0.6537 -1.5554 0.3185 4.3458 -5.2294 -5.7414 -6.632 5.5397 7.6121 6.7518 6.8488 -2.3547 2.4216 -1.0737 1.8555 -0.5392 0.4538 0.0054 0.1546 -0.212 0.0886 0.3829 1.4711 -1.227 0.8788 1.1854 -0.5217 -1.586 0.5198 -0.7127 -1.1905 -1.0197 -0.4749 0.9205 2.0555 1.5535 -2.5423 1.188 -0.9922 -0.1488 -0.6528 -2.2177 -1.1966 -1.4869 1.1187 1.7498 -1.4061 -0.1346 -0.1296 -0.1581 0.071 0.4289 0.2294 -0.5059 -1.0342 -0.568 0.5807 -0.8422 0.6364 -0.2387 0.9099 0.5004 0.2792 1.1389 1.1529 -1.4472 -1.504 -1.1555 -0.5498 1.4851 0.7568 -1.0709 -0.1574 -0.0933 1.3689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C609600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.7526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 18338525230552162625 11315181 36 18411419518510407665 12107183 9 17762339115310214321 12236239 1 18408608075567503444 12403259 415 15719386265580702853 12553582 1 17822559556627453922 12596602 18 18342737429575528664 12616971 3 18334017220061762637 13167823 11 18409448115335850830 13288520 33 18259984868690796863 13403585 85 17846493725361256032 13533116 47 18260832656322222577 13583140 156 16988270993879222756 13675066 3 17346599664265211444 13862211 1 17749383738126916626 14251718 22 11602824600821874594 14350574 20 17022623086899454799 14739800 52 17914895568081751704 14849402 71 18268147733775235312 15042514 8 18200875210024932311 15188451 53 17845923143604514039 15348495 7 16988269976167549082 15375358 24 15410899569530597989 15537594 2 18187077339380631266 15788980 27 18341895198977837456 17349148 13 18333733519864601491 17780758 139 18343297063576586137 17844677 252 18131635595120799984 1813 80 17822300037391588254 18222031 100 18113329804786975752 19050596 39 18412547634752120209 19489759 90 17561361769013633923 200 152 18113053852953708305 20612939 158 17603592962696444036 20645477 70 16950277425521460728 20871999 31 13334731315028464207 21033648 29 15984811589282293523 21065198 48 18408610287644771405 21267235 1 18186807975752174546 21641784 216 16371581280596187678 21709351 56 18040149604549482061 22646028 1 18408040740737179645 23402539 116 18334292054607661453 23522609 53 17971222286358124012 23557571 272 17346611745866296984 23559900 14 12612760146139022271 25147074 1 18261127256977862196 2767999 5 11527942353313060898 312423 11 18260278468112693229 314194 84 17676204637669887530 338550 245 18342181072307684078 345986 75 18115010914831771536 351380 3 18259981565945699586 4214541 1 18413671296870439761 46194498 28 15068627106358789102 465052 167 18259706692550124006 5104073 3 18200038472684827289 5281201 14 16298099908382232182 559249 180 18409728435456930319 573450 72 18342738533403014137 5924683 9 16916491683989965599 602551 16 17703508903852696439 67856867 119 18339643476579799112 9971528 1 18041277759667901124 9981440 41 17182218556902861120 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.5 14.54 2.03 1.22 10.91 0.04 -0.05 -4.93 4.05 -1.89 -0.37 0.57 0.07 -2.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 835.178 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.9 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 13 10 7 8 14 6 9 11 4 3 15 2 5 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.18 11 -0.18 12 0.16 13 0.18 14 0.18 15 0.16 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.3 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 4 -0.62 5 -0.73 6 0.03 7 0.03 8 0.09 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 donor 6 4 6 8 9 12 15 rings 6 7 13 14 17 18 19 rings 20 0 0 0 1 0 1 0 1 2