20895414 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 26 27 28 28 29 29 30 31 31 31 32 32 32 10 27 6 7 10 9 12 13 27 46 8 33 34 12 17 15 35 36 10 11 13 14 18 19 16 37 24 25 20 21 22 38 23 39 21 40 26 41 42 43 23 44 45 28 47 29 48 49 50 51 31 30 52 30 53 54 32 55 56 57 58 59 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -0.3854 5.167 -1.7172 0.1484 2.9103 -2.6793 -1.8586 -3.8684 0.281 -0.6467 1.3849 -0.9064 2.6446 1.1406 -3.4628 2.1599 -2.9045 -1.0085 3.6638 1.9007 3.4215 -2.9965 -2.0478 -3.3779 -3.1823 1.4034 4.1129 -3.0033 -2.8076 -2.7182 3.9704 5.262 -2.9991 -2.1622 -4.4395 -4.5624 0.1561 -3.6827 -0.2738 4.6663 2.8144 1.1642 4.2226 -3.8122 -2.1176 2.1329 -3.5953 -3.2525 2.1374 1.2247 0.4658 -2.9322 -2.584 -2.4248 3.6443 3.1873 5.6018 5.1169 6.059 -0.4599 0.6686 1.251 1.3622 0.8981 1.1974 2.2374 0.291 0.4486 0.3603 -0.5288 2.2765 -0.2819 -1.7122 -1.1319 -2.6522 3.1748 3.2484 -1.2219 -3.9189 -2.4071 4.1375 4.1757 -2.0452 -1.5013 -5.0367 1.2954 -3.3607 -2.8166 -3.7464 2.6584 3.1405 2.1987 0.7973 0.6868 0.3027 -1.9026 3.1846 3.2836 -1.1125 -4.2464 -3.743 -3.1333 4.8548 4.9226 1.549 -1.7535 -0.7878 -5.2679 -5.9472 -4.7575 -4.0842 -3.1168 -4.7701 3.3795 2.5918 2.4461 4.1226 3.2267 -1.5326 -1.1927 -0.6743 1.4406 -0.5672 -1.7689 0.3397 -1.4599 0.5331 -0.6607 0.6753 1.3642 0.1331 1.3696 -1.1639 1.5219 0.3408 2.37 0.2855 2.2656 0.9799 1.3475 2.3622 -2.2033 0.1425 1.3527 -1.1701 -1.9296 0.4162 -0.6199 -1.8309 -2.4666 -2.0721 -2.6516 -0.6103 -2.3101 1.791 -0.415 3.1713 -0.1013 2.7772 3.0595 1.0912 1.3391 3.1471 -0.6479 -3.2267 0.9585 0.5734 1.9331 0.86 -2.7364 1.4358 -0.4067 -1.0726 -2.5947 -3.2421 -2.927 -1.7206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013ED6B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17830997384441399015 10653451 467 17114380897371727296 10764073 3 11523232036466706596 10940486 97 18054226519298489190 11049842 53 17413596043177211590 11421498 54 18339082704095188462 11445158 3 17902238806123811365 114674 6 17545576308302541507 11513181 2 16694949715757037767 12156800 1 16457212302440063427 12160290 23 17346032252110308105 12293681 160 18120374517251006042 12553582 1 18200865275385456463 12788726 201 18272647918517528237 13911987 19 17826525653703095942 14251757 5 18272938228226454501 14400156 260 17414149102871671089 14787075 74 17978231887294970140 14932701 244 18057336182837129068 14932702 115 17034741053836860116 15484559 13 15893567861359285349 15775530 1 16680912774790100842 15815584 197 17408757384434941169 15842332 3 18266737978787988616 161222 619 17120003782820348240 19319366 153 18334861636360067443 20739085 24 17257661014982400786 23419403 2 15531133704554328117 23558518 356 18337121085616047338 238918 7 15746406016256157603 283562 15 18263938802672303528 3534868 343 18196625472729398855 392239 28 18054475176187303842 463206 1 18194940041510016919 50150288 127 18057067772765103513 5171179 24 16683173366571119834 57527358 35 15215512032337483578 86090 222 17399776694035024075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 631.86 8.46 6.75 2.55 7.3 1.67 0.12 -2.35 5.43 -1.7 -3.22 0.3 -0.96 -6.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1370.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 12 37 33 22 8 5 9 17 18 26 27 21 20 30 36 24 31 15 23 10 28 34 29 19 16 13 32 4 35 6 7 11 14 3 25 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.63 11 0.09 12 0.18 13 0.12 14 -0.15 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 27 0.57 28 -0.15 29 -0.15 3 -0.48 30 -0.15 31 0.06 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.55 52 0.15 53 0.15 54 0.15 6 0.3 7 0.12 8 0.14 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 4 acceptor 1 5 donor 6 11 13 14 16 19 21 rings 6 15 24 25 28 29 30 rings 6 3 4 7 9 10 12 rings 6 7 12 17 18 22 23 rings 32 0 0 0 0 0 0 0 1 4