54705717 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 41 42 43 8 8 7 6 6 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 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 13 15 40 4 8 13 5 6 7 9 10 23 24 11 25 26 9 12 16 11 27 28 29 30 15 18 14 15 17 19 31 20 32 33 19 34 35 21 36 37 22 38 39 41 42 43 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 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 36 37 38 39 40 41 42 43 -1.138 -2.2765 0.4766 1.616 2.6845 1.6987 4.0769 0.8292 2.1918 3.1667 4.0919 -0.0365 -0.8495 -1.836 -1.4392 2.7437 -3.2454 0.5253 1.8961 -3.8955 -5.3153 -5.9656 1.1445 1.2541 4.568 4.6504 3.2353 3.5129 3.7688 5.1171 3.8053 -3.239 -3.8605 -0.0947 2.3151 -3.928 -3.3074 -5.295 -5.9281 -3.1945 -6.0292 -6.9803 -5.3957 -1.9702 2.7362 -0.4232 -1.1896 -0.3491 -2.675 -0.8513 0.8938 0.9824 -3.1218 -2.3675 1.9821 -0.7925 0.3578 1.6425 2.2589 -0.0899 3.2432 3.3776 -0.6857 -1.1636 -1.795 -3.0315 -3.1319 -0.3328 -0.6329 -4.2007 -2.948 -2.5664 -2.7433 2.3855 -0.8293 0.7328 4.1361 4.3669 0.0658 -1.5289 -1.8983 -0.3202 2.4374 -1.0784 -2.1274 -2.6645 0.6035 0.3698 0.2253 0.1243 -0.1542 0.2478 -0.3348 0.0393 -0.1993 0.3733 -0.5955 0.0742 0.4629 0.52 0.3362 -0.4163 0.7973 -0.1425 -0.3837 -0.4458 -0.1404 -1.3612 1.1222 -0.6443 -1.1658 0.5743 0.1934 1.4005 -1.6255 -0.5029 -0.6069 1.609 1.1772 -0.1279 -0.5506 -1.2451 -0.827 0.6731 0.1986 0.4606 -2.1863 -1.1209 -1.7041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BE3500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.1277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17544171803132837578 10411042 1 18337672988549813698 10622 236 17844506985914300263 10693767 8 18201448003726684262 10967382 1 18337118938168952168 1100329 8 18265612259512709890 11471102 20 18336546139612940917 11680986 33 18263092178370710913 12107183 9 18198352754420282873 12236239 1 17988934413980273587 12553582 1 18264502701776892250 12730499 353 18118970436876608467 13009979 54 17988657246106700875 13140716 1 18050296056785539936 138480 1 18409735062375527984 13911987 19 17829904478827128693 14576447 43 18412824689817496087 14767858 380 18262819423058735678 14790565 3 17329441540897218160 15042514 8 17833271917543108314 15196674 1 18265620875285287618 16945 1 18336840774248270344 17492 89 18411700985140146935 19141452 34 17982175508938822257 20028762 73 18201997741918162695 20510252 161 17475514972298393856 20645477 70 18262233447432068939 20775438 99 17909804846525283743 21267235 1 18339373984429702746 21285901 2 17750499828096457405 221357 26 18335127688620570599 221490 88 18335427880489665915 2334 1 17761503886031760504 23402539 116 18268709420131915278 23559900 14 18337109093549963497 23622692 118 18342455911490713525 25147074 1 18129959931121286705 2748010 2 18264770948243768528 3091708 16 9213756232672011800 335352 9 17904489497556099452 352729 6 17832437757985844296 46194498 28 17750504269308601141 59682541 52 18195782242400581191 59755656 215 18337674230269797780 70251023 43 18409166593700231619 7164475 11 18412543202441335973 7364860 26 18338804510884916152 7471813 234 18341606010392902663 9709674 26 18335989730905274171 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.03 8.79 4.11 0.83 12.56 1.54 0.09 -7.24 2.86 -3.23 0.21 0.55 -0.19 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 961.221 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 5 6 7 8 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 12 0.03 13 0.56 14 -0.12 15 0.05 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.53 3 0.29 31 0.15 34 0.15 35 0.15 4 -0.33 40 0.45 5 -0.18 6 0.18 7 0.18 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 22 hydrophobe 5 3 4 5 8 9 rings 6 3 8 12 13 14 15 rings 6 4 5 6 7 10 11 rings 6 8 9 12 16 18 19 rings 22 0 0 0 0 0 0 0 1 3