43356732 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 35 16 8 8 8 8 7 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 13 13 14 14 14 16 16 16 17 17 18 20 20 20 9 10 12 13 19 35 15 19 9 15 21 8 10 11 9 19 16 22 23 24 14 17 15 18 20 25 26 27 28 29 18 30 31 32 33 34 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 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 35 -2.1398 2.6946 -0.7046 0.5639 -2.4915 -0.0034 -3.624 -2.2795 -1.3713 -3.6922 -4.8134 4.053 2.3353 4.6733 0.8846 -4.888 4.5648 3.4493 -1.8764 4.6651 0.4259 -4.8937 -5.746 -4.7453 4.15 5.7101 -5.5231 -4.637 -5.4782 5.6105 3.4615 5.2093 5.1412 3.6412 -0.4469 -1.853 0.1921 2.2582 -2.6135 3.0614 -0.3317 0.2427 0.7083 -0.327 -1.1308 1.1308 0.2204 -1.1144 1.5485 -1.4351 -1.9984 -1.0538 -1.9206 2.0896 2.3262 0.5875 1.6685 0.5779 1.8651 2.1383 1.4467 -1.6883 -3.0531 -1.931 -1.3264 -2.9985 1.7801 3.3028 2.4877 3.2034 -0.0948 0.1579 0.8211 -0.1066 -0.3314 0.0678 -0.0278 0.0464 0.0196 -0.1085 -0.0191 0.1866 0.0561 0.2941 0.0053 -0.2003 0.1041 0.0192 0.1394 -1.0291 0.1446 -0.9697 0.1299 0.7907 1.0561 0.6358 -1.037 -0.3558 0.7198 0.1043 -0.0588 -1.807 -0.8965 -1.3828 0.873 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0295923C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.9149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.729 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18188204411496787454 10498660 4 18411418397207237252 10608611 8 18339922593671640154 10616163 171 18341049614528322623 10670039 82 18335151920794828588 10906281 52 18342190972734431695 12107183 9 17615118893897940330 12403260 363 18337103484781981026 12596602 18 17095798940508824064 12916754 54 18271812276421308130 13533116 47 17241321352854598123 14528608 73 18411419552848962710 14787075 74 18263078980073749859 14790565 3 17981048518796549977 15196674 1 18411418418698008435 15927050 60 17117481515893260525 15961568 22 18261678168412207812 17492 89 18339079289765694754 17844677 252 18410300181239889558 20510252 161 18341895173350744643 20715895 44 18047179757618249869 21049683 271 18046630281440849133 21065198 57 18266458698460509846 21267235 1 18411707568839766986 21623110 236 18411144657836340265 21652331 79 18411699919660735690 21709351 56 18338229350392369654 23227448 37 18338232661590621645 23352939 185 18130229362761513339 23402539 116 18410567371255691623 23557571 272 18201446895060495302 23559900 14 18199181785438870386 245318 6 17026578185551017796 34934 24 18338793421632772667 350125 39 18410293584655146742 351380 180 18409727340177206826 4214541 1 18339078173094452306 474 4 17676773192666347540 5104073 3 18410292497385161851 5281201 14 18130515137148452902 633830 44 18408600357875698422 67856867 119 18335975420459281402 7097593 13 17465929476444667690 77779 3 18411981338697701274 9709674 26 18126850399999437839 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.98 11.19 3.09 0.7 4.17 1.12 -0.04 1.42 -0.84 -0.29 -0.21 0.24 0.18 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 810.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 12 16 20 13 17 8 5 11 2 9 4 14 3 6 19 7 18 15 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.14 11 0.18 12 -0.04 13 0.05 14 0.18 15 0.71 16 0.18 17 -0.15 18 -0.15 19 0.81 2 -0.28 21 0.37 3 -0.65 30 0.15 31 0.15 35 0.5 4 -0.57 5 -0.57 6 -0.49 7 -0.18 8 -0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 5 19 anion 5 1 7 8 9 10 rings 5 2 12 13 17 18 rings 20 0 0 0 0 0 0 0 1 11