5281607 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 8 8 8 8 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 2 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 7 10 28 8 13 29 6 8 10 12 9 11 11 15 16 14 20 13 21 14 22 17 23 18 24 19 25 19 26 27 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 0.2347 -3.7341 -1.3041 -4.0926 -1.7171 -1.1247 1.0528 -0.8525 2.4962 -3.108 0.6029 -1.9221 -3.3118 -3.9032 3.4015 2.9631 4.765 4.3265 5.2275 1.2442 -1.4639 -4.9864 3.0795 2.2844 5.4665 4.6871 6.289 -3.0844 -5.0272 -0.822 1.9557 2.9429 -2.7696 0.621 -0.6381 0.2944 1.8082 -0.0164 0.7486 1.5571 -1.78 -1.657 -0.3954 0.8918 -1.2202 0.5981 -1.5141 -0.6049 2.4272 -2.7639 -0.2982 1.8293 -1.9432 1.3035 -2.4498 -0.8339 2.6733 -2.5008 0.0512 -0.1152 -0.1858 0.1975 -0.0362 0.0441 -0.0328 -0.1163 -0.0111 -0.0388 -0.1076 0.1229 0.1204 0.0397 0.5433 -0.5449 0.5637 -0.5242 0.0301 -0.1857 0.186 0.0379 0.9889 -0.9907 0.9997 -0.9413 0.0469 -0.1674 0.1835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050974700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.6802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18268127809494919170 10411042 1 18265615579738713891 10493431 412 18197507221146397953 10608611 8 18342171134064233104 10616163 171 18411420583546564262 11132069 177 18409449163297457936 11552529 35 17632292436352682015 12032990 46 18410295851770216003 12236239 1 17458347408211182968 12403259 226 18412821387472877168 13140716 1 18411706521194677761 13214271 11 18343016692438145285 13288520 33 18410857667820642214 13296908 3 18411982472727089118 13675066 3 18273492390518142728 14790565 3 17835527016235198305 14866123 147 16905542407924379514 15042514 8 18408611353328975545 15196674 1 18411136944106257192 15219456 202 18273213084594875086 15352361 1 18338516451385899415 15375358 24 18271805692352254134 17492 89 18409448060024340482 17804303 29 18412829079284446544 17834074 16 18342458115019991270 1813 80 17603588547200830588 18186145 218 15864357977667883748 19141452 34 18272937150226625303 200 152 17418085499329608732 20281475 54 18410863191143420508 20510252 161 18270961232888654944 21065198 57 18341612581977734456 21065199 12 18343580759357389514 21065201 7 18335979788261725250 21267235 1 18409175436536850755 221490 88 18264213680320700032 2297311 6 18341061765380641204 23366157 5 17823981353853568324 23402539 116 18410004433933626846 23557571 272 18341902895859977406 23559900 14 18341328882482245094 23845131 108 17547870555410292105 26918003 58 18201434745125223712 2748010 2 18338507659920037029 2871803 45 18408600357965063606 335352 9 18338517426438382605 34934 24 18335413522403504251 4214541 1 18411700959095601360 474 4 16878802641914734316 5104073 3 18342454829459681514 573450 72 18187353303882126634 67856867 119 18187930638177329652 69090 78 18272364239964106078 7364860 26 17979074113022900857 77779 3 18411982460047818098 8809292 202 18408608049860866890 9709674 26 18271529672084392270 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 9.79 2.47 0.67 6.66 0.28 0 -3.3 0.48 -2.43 -0.1 0.26 -0.02 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 822.826 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.16 10 0.08 11 -0.14 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 4 -0.53 5 0.09 6 0.08 7 0.05 8 0.47 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 1 5 6 7 8 11 rings 6 5 6 10 12 13 14 rings 6 9 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 12