723177 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 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 16 17 18 18 19 19 20 12 14 15 30 15 17 20 16 14 16 29 8 9 21 22 10 23 24 11 25 26 12 13 12 27 28 14 15 17 18 19 31 20 32 33 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 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 0.8328 -0.1351 1.7791 -3.6588 -1.8761 -1.1092 5.0258 3.8859 4.9136 2.559 3.6023 2.4498 1.2751 0.2503 1.0352 -2.0758 -3.4891 -4.6155 -5.6414 -5.008 5.9894 5.0016 4.0767 3.8765 5.7637 4.9654 3.6788 3.4496 -1.4406 -0.2809 -4.7312 -6.709 -5.3558 1.713 -2.5896 -3.1 -0.8191 2.1712 -0.0565 0.0574 -0.8897 1.4148 -0.196 2.1356 1.1817 -0.8188 0.1027 -2.2405 0.9624 0.4998 1.214 0.2392 -0.9814 -0.4092 0.2177 -1.2725 -1.7475 2.051 1.2562 2.5527 2.9712 -1.0178 -3.5596 2.2879 0.4052 -2.0041 0.0111 -0.5828 0.5316 0.0396 -0.0279 0.0433 -0.404 0.0022 0.3057 -0.0034 -0.0459 -0.0023 0.0156 0.0245 0.0295 0.0168 0.0153 -0.0066 0.0048 0.0331 -0.1703 -1.4896 1.0125 -0.6797 0.0348 1.3906 -1.0577 0.6465 0.0649 -0.562 -0.0282 -0.0061 0.0504 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B08E900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.7992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18261388979267362389 10411042 1 17762336916715245762 10616163 171 18412265043326915039 10967382 1 18410855452150202372 11488393 25 17701843002119474118 12107183 9 17620479004609451825 12236239 1 17775005687073509169 12592029 89 18408884014784998714 12788726 201 17202206205986625489 13134695 92 12035733145041657271 13140716 1 18266733773835378618 13533116 47 17240754048015036424 13836976 161 18334580161261686812 13862211 1 18410852170283641230 14528608 73 18411699906723216397 14787075 74 18200872975739468281 14790565 3 18411142475681918732 15196674 1 18411136948316873925 15375358 24 18187086157032184393 18681886 176 18338232769012374112 19591789 44 18339641255964941502 19784866 9 18411979148242937280 200 152 18272932717799127505 20028762 73 18273208712102715502 20645477 70 18342459196945633223 21054139 6 18340759463960326023 21267235 1 18412271618240960445 21421861 104 17898852344542749913 21524375 3 18342460365519466438 21709351 56 18335415772950829501 221490 88 18337116652861664099 23402539 116 18271801362761521277 23557571 272 17095804313597463437 23559900 14 18122898733818490931 239999 70 18272094868358378974 2871803 45 18410011009555028053 335352 9 18411139156710760292 33824 294 18409166593209529962 34934 24 18411413991288164397 350125 39 18410292497733372548 3545911 37 18408324376536218245 4214541 1 18410856530203337609 42630746 31 18413388726724327078 4280585 95 17407126456757384598 4340502 62 18343014532544608840 474 4 18335423495069950984 474229 33 18410855490193082290 4990 188 17988934361665258044 5104073 3 18336829697759638801 5486654 2 18340491157004983629 58051976 378 18341332214844006583 59755656 215 18411142407399902518 6138700 20 18337958870969864222 6333272 397 18410292527792492120 69090 78 18412262874062059624 8272917 22 18340772533329191815 9709674 26 18336271141737355443 9999458 23 18333733524766269262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.98 11.42 2.57 0.64 8.08 1.37 0 -2.58 -0.05 -1.4 0.08 -0.11 0.03 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 834.515 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 19 15 14 5 10 6 22 9 18 4 8 3 7 21 16 12 2 13 20 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.18 11 0.18 12 -0.14 13 -0.09 14 0.1 15 0.81 16 0.71 17 0.05 18 -0.15 19 -0.15 2 -0.65 20 -0.01 29 0.37 3 -0.57 30 0.5 31 0.15 32 0.15 33 0.15 4 -0.28 5 -0.57 6 -0.49 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 15 anion 5 1 10 12 13 14 rings 5 4 17 18 19 20 rings 6 7 8 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 4