43761191 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 1 1 1 2 2 5 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 3 4 8 12 13 20 9 9 10 11 23 30 31 20 13 21 22 14 15 16 17 18 16 24 17 25 26 27 19 28 20 29 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 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 -5.4937 3.3266 -5.8975 -5.862 6.6741 5.0573 0.4043 -6.0273 5.4699 1.1944 -0.9944 -3.7616 2.641 -1.6678 -1.7048 -3.0513 -3.0884 3.4582 4.7275 4.5955 1.1205 0.8608 0.8498 -1.154 -1.192 -3.5566 -3.6222 3.1764 5.6232 -6.4693 -6.4431 -0.3259 -0.1632 -1.5567 -0.1013 -0.949 -2.1026 0.2315 1.0043 -1.0408 0.9974 0.0996 -0.1621 0.9786 0.7312 -0.6627 0.6004 -0.7936 1.8996 1.2842 0.031 0.5919 2.0421 -0.2525 1.3337 -1.1585 1.1058 -1.3866 2.8909 1.7076 0.8059 1.7995 0.1471 0.4157 -0.5181 1.538 -0.2225 0.7127 -0.3581 -0.783 0.1592 0.5558 -0.2372 -0.0005 0.1461 0.8084 -1.1647 0.9269 -1.0462 -0.4672 -0.582 -0.0304 1.5723 0.5788 -1.1304 1.5514 -1.985 1.7453 -1.7835 -0.7921 -1.0139 -1.689 -0.283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029BBE2700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.4093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.931 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 17836652915750878352 12236239 1 18343022211381644457 12616971 3 18271803548883946828 13533116 47 18410293623125184352 13551218 46 18131072584726742974 13668630 136 18412547596161030126 13685833 64 18260267443453500426 13862211 1 17560797766988390997 1420 363 16805041839312747097 14251752 14 18410569557478402181 14251764 18 17917993901743259076 14350574 20 17894631448695776196 14528608 73 11746938698213466014 15183329 4 18412825763685706189 17844677 252 18186805781150935445 17857418 61 18272929418958204502 1813 80 18335432231582018940 19489759 90 15698002933753477275 20281389 69 18201720665509663057 20645477 70 18113615677857663850 21267235 1 18341900667236141846 220451 1 18340777034481148869 22061861 79 17894346678951817262 221357 26 17821725027275890748 2215653 11 17240480316584810707 2297311 6 16153428342090637493 23081809 10 18059576927335688469 23402539 116 16200434672118708225 23522609 53 18055945248898494081 23536379 177 18335137600882992657 23557571 272 15791727464688448534 23559900 14 15213309667586682917 29717793 49 18412829075458938964 300161 21 18130783507979625964 3004659 81 18342460344382246668 3014965 18 18334008359217248278 345986 75 18269262470886911378 34797466 226 15430327927404280502 351380 3 18341892970581121654 46194498 28 17167865266711254126 465052 167 18412830192197915206 5104073 3 17345471655693197499 5281201 14 17530962480319570540 542803 24 17385441042304014829 559249 180 18272650104297140273 573450 72 17775283863525704144 6025842 7 18260834839114993100 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 371.15 17.05 1.49 1.02 1.81 0.19 -0.05 4.49 -0.54 1.65 0.03 -0.89 0.01 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 777.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 53 13 55 47 10 5 49 39 4 31 24 18 6 45 59 37 58 57 23 41 1 34 56 42 48 30 25 46 15 3 9 54 28 14 60 36 38 20 51 29 8 33 50 27 19 52 16 43 44 32 26 40 21 35 7 17 22 11 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.45 10 0.55 11 0.1 12 -0.01 13 -0.04 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.22 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.42 31 0.42 4 -0.65 5 -0.52 6 -0.52 7 -0.87 8 -0.98 9 0.96 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 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 5 2 13 18 19 20 rings 6 11 12 14 15 16 17 rings 20 0 0 0 0 0 0 0 1 1