60159690 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 36 37 38 39 40 8 7 7 7 7 7 6 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 1 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 14 14 16 16 16 17 17 18 19 19 20 20 21 21 22 22 23 13 4 11 13 5 8 28 15 10 15 39 40 8 9 12 14 16 24 25 13 15 19 20 17 26 18 27 29 30 31 18 32 33 21 34 22 35 23 36 23 37 38 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 -1 3 10 15 13 2 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 36 37 38 39 40 0.5397 2.2511 -1.7163 2.2735 -1.146 0.5858 -3.7207 -3.1223 -2.8963 0.142 3.4001 -5.111 0.977 -3.9141 1.0528 -2.3269 -5.9029 -5.3045 3.303 4.6535 4.4594 5.8099 5.713 -2.0929 -3.5061 -5.5935 -3.485 -1.1711 -1.6751 -1.7408 -3.1308 -6.9854 -5.9215 2.3818 4.7633 4.3858 6.7862 6.6135 -0.4078 1.2203 -1 0.6614 0.177 2.0569 1.3899 3.7812 -1.2105 0.0462 -2.4545 1.3438 -0.1125 -1.3209 0.1238 1.1926 2.5064 -2.8524 -0.1746 1.0822 -1.501 0.4972 -2.2801 -0.2817 -1.6704 -2.344 -3.2865 -2.2925 2.1884 -0.6673 -2.083 -3.7722 -3.0388 -0.2604 1.9745 -2.0621 1.576 -3.3616 0.1926 -2.2768 3.9863 4.5704 0.1146 -0.0084 0.0669 -0.0979 -0.0174 -0.1884 0.1805 0.091 0.2548 -0.0287 0.029 0.2029 0.0392 0.0238 -0.1135 -1.1034 0.1358 0.0462 0.1188 -0.0227 0.1568 0.0153 0.105 0.9926 0.6305 0.2699 -0.0468 0.1501 -1.5273 -1.0082 -1.8241 0.1526 -0.0063 0.164 -0.0928 0.2266 -0.025 0.1346 -0.1902 -0.2452 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F6CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17771606121749143543 11405975 8 18341617074508316617 11524674 6 17203605973618083631 11578080 2 17201623683276256058 12107183 9 18340778035752445881 12166972 35 18202282537294210257 12236239 1 18131914853593575265 12516196 113 18412261727221577600 12553582 1 18335966597910899850 12555020 224 18410564099017938087 13004483 165 18337101255667333850 13167823 11 18408603681810704475 13402501 40 18410294683470968503 13685833 64 18335144198052888963 13862211 1 18336264557404485834 14341114 176 18411705413003132665 14420673 8 18408890603106990571 14866123 147 17908144278728634673 15042514 8 18267021644467064996 15183329 4 18335700516376507459 15196674 1 18410012147647521443 15352361 1 18409730651385689994 15927050 60 17837773696927356092 16087824 20 18265897965122111741 17349148 13 17917996083533794069 17492 89 18121218946513684667 17857418 61 18412262835011741067 17859628 97 18335983091007783899 19141452 34 18342174470720974799 21033648 29 17631996577667284049 21065198 57 18338517572799417289 21267235 1 18408892845332665531 21279426 13 18263924332816849959 21478907 32 18264206903205425632 221490 88 18190748728489443331 22950370 63 18409168792448900852 23402539 116 18342452621303100223 23522609 53 18120407351870847989 23559900 14 18339635750313091321 23566358 27 18118405274656411893 23622692 118 18057594568158859839 3004659 81 18113621162520435558 335352 9 18410292497975738637 338550 245 18335143128305650790 3421961 26 18411698820355382120 4017518 198 17346883329997803190 4073 2 18041847328060216402 4214541 1 18410012139595540113 4325135 7 18260271854643344118 46194498 28 17385724750442115564 463206 1 18334577970876384202 465052 167 18343587322157218646 5104073 3 18270970154104967209 559249 180 18409727335977048515 59755656 215 18337957775378917422 6138700 20 18337111151035094083 633830 44 17313382395840772353 8863177 126 17824278192160133203 9709674 26 18190745439161906947 9981440 41 10375867485222815541 999808 66 17895208713923285227 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.55 13.88 3.16 0.66 1.14 0.9 -0.06 -5.71 0.9 0.23 -0.4 -0.15 -0.19 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.868 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 239.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 20 13 12 15 17 11 18 16 19 3 10 4 6 7 8 14 2 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.45 11 0.12 12 -0.15 13 0.63 14 -0.15 15 0.5 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.4 3 -0.46 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.51 40 0.4 5 -0.49 6 -0.85 7 -0.14 8 0.1 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 16 hydrophobe 1 3 donor 1 5 acceptor 1 6 donor 3 4 6 15 cation 5 2 4 10 13 15 rings 6 11 19 20 21 22 23 rings 6 7 8 12 14 17 18 rings 23 0 0 0 1 1 0 0 1 7