25791020 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 15 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 8 -1 1 1 1 1 2 2 3 3 4 5 6 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 21 21 21 4 7 8 9 13 14 12 29 16 18 20 14 17 18 18 20 31 13 15 22 16 23 15 24 25 26 27 28 19 30 20 21 32 33 34 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 12 3 13 15 22 1 1 13 2 12 16 23 1 1 14 2 10 15 24 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 3.5294 0.4251 1.8348 2.7214 -3.6138 -3.9869 3.8297 2.5438 4.7701 -1.6479 -3.7853 1.0287 1.5703 -0.769 -0.3398 2.2828 -1.0903 -3.0503 -1.7966 -3.2809 -1.1753 0.9287 2.2411 -1.2475 -0.2695 -1.0301 1.6368 3.1608 1.366 -0.0136 -4.7973 -1.4522 -0.0831 -1.513 -1.5882 1.2519 3.256 -0.2701 1.8623 -2.6035 -2.4066 -2.2554 -1.0134 0.6322 -0.3661 2.964 1.8253 1.734 2.4551 0.721 -0.6087 0.793 -1.7158 -1.6254 -3.0417 3.8692 2.2059 2.4364 1.7827 3.2555 0.2599 1.1285 3.9208 -0.6814 -0.2738 -3.3734 -3.0047 -3.7945 -0.0942 -1.1927 1.441 -0.6768 -0.5657 0.467 -1.3464 0.8608 0.5828 -0.2957 -0.051 0.3209 -0.5341 -0.5557 0.707 0.2386 -0.0135 -0.3231 0.2467 0.2362 0.5481 -0.2905 -1.3126 -1.2486 1.5714 0.9923 0.9898 0.7501 1.9738 -0.0058 -0.0654 1.5541 0.4977 -0.1717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01898A2C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.1208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.943 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 17831301970657727438 1100329 8 18267871592704190337 12506688 2 18410857672453206576 12553582 1 18268447779614507166 12788726 201 18053102813913816504 12839892 36 17620175964301423272 13140716 1 18411984663419100505 13533116 47 18197503024957743387 14081887 123 18267005182126380370 14178342 30 17546728617720200675 14223421 5 18122625221610679785 14251757 5 18263385641229652382 14790565 3 17617660960281214313 14866123 147 17478057059644061323 16752209 62 18047468916064157828 16945 1 17903920298968581317 17804303 29 18408888421252580613 19049666 15 18339640161160205369 20510252 161 17981601572791263104 20600515 1 18268158556454108708 20905425 154 18194412314150087742 21285901 2 17608912511831978783 21521239 73 18197473278325423639 23184049 29 18410575084916397092 23557571 272 18198058080782263122 23559900 14 18265327485621385749 238078 22 18338529525819866468 2748010 2 18261664978488039277 314173 41 18409735032357788046 350125 39 18335426764315308857 7364860 26 18196654218553918330 81228 2 17769956583755674172 9709674 26 18191866936405498059 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.1 7.25 4.13 0.96 1.14 0.3 -0.01 -5.08 -0.16 0.86 0.87 0.54 0.17 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 777.992 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 44 36 21 17 29 46 19 22 7 32 24 39 31 33 35 10 5 28 40 43 8 3 30 37 13 38 12 4 20 45 16 6 9 11 41 27 34 26 18 23 2 25 14 42 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 1.37 10 -0.47 11 -0.49 12 0.28 13 0.28 14 0.58 16 0.28 17 -0.04 18 0.69 19 -0.12 2 -0.56 20 0.62 21 0.14 29 0.4 3 -0.68 30 0.15 31 0.37 4 -0.55 5 -0.57 6 -0.57 7 -1.03 8 -1.03 9 -1.03 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 12 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 12 13 14 15 rings 6 10 11 17 18 19 20 rings 21 3 3 0 0 0 0 0 1 3