69441531 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 9 9 9 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 24 25 26 27 27 28 28 30 30 31 29 29 29 8 16 39 16 25 20 25 26 31 9 11 32 10 33 34 12 35 36 13 14 13 37 38 15 17 40 18 41 19 18 42 43 20 21 23 24 44 23 24 26 45 46 47 27 28 29 30 48 31 49 50 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 8 4 9 11 32 3 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 -5.2857 -3.2539 -3.9057 2.3884 1.6339 -0.7165 -4.3434 3.7681 4.0114 4.1821 4.6876 5.3823 5.4171 4.7963 6.2508 1.3329 5.6203 6.3478 0.0404 -0.982 -0.249 -2.5849 -2.2889 -1.564 0.5768 -3.9556 -4.7775 -6.0812 -4.3134 -6.5171 -5.6174 3.973 3.2051 4.9284 3.2725 4.3226 6.3066 5.3687 2.182 4.2345 6.8333 5.6947 6.9938 0.5167 -3.0956 -1.7753 0.7841 -6.7734 -7.5289 -5.908 0.3538 -0.3519 1.5101 0.376 2.3503 2.6721 -1.4187 0.8228 1.8261 1.1236 -0.377 0.1819 -0.6966 -1.2092 -1.8262 1.1366 -2.334 -2.6421 0.6245 1.4545 -0.6469 -0.2869 0.9762 -1.0995 3.0539 -0.7487 -0.5108 -0.9916 0.2343 -1.6857 -1.8709 1.3358 2.5638 2.3917 0.562 1.864 0.773 -0.4385 -0.2964 -0.9825 -2.0742 -2.9676 -3.515 -1.3195 1.6063 -2.0855 4.0358 -0.8369 -2.0695 -2.4056 2.7371 2.4189 1.5182 -0.2444 -1.2047 -1.628 -1.6168 -0.2759 0.8587 2.2021 -0.2204 2.1656 0.9405 -1.3479 0.9427 -0.7061 -1.3287 -0.1837 -0.6353 -1.1234 -0.1098 -0.5483 -1.0693 -0.068 -1.6413 -0.5084 0.5815 0.5308 1.7866 -0.5925 -1.63 -1.2259 0.9339 0.6445 2.4482 2.9979 2.1847 3.0698 0.486 -2.2512 1.8269 -2.2076 -0.168 0.2637 -1.4434 0.3382 -2.0489 1.3535 -0.6542 -2.5282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042397FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.9908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.873 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15123505938717861514 10319926 262 16845304808059772020 10928967 22 17967246494997488706 117089 54 17533208666643311794 11796584 16 15430304871650707073 11991303 11 17025988520468433677 12128747 34 17346602941446805002 12166972 35 18341332287996035897 12236239 1 18272936068142487879 12403259 118 15626221320806888624 12422481 6 18272376325711998532 12596602 18 17632293484182212882 12760667 363 18113618962848255678 13533116 47 18059573624563840522 13583140 156 16271918277467006893 1361 87 17168154441852143858 13673619 4 18340208497555977926 13782708 43 18340199701073026710 13862211 1 18260261958158102679 13914758 101 18409445878644437161 14211702 104 18266740371196282911 14739800 52 17272852266790205281 14950920 106 17489581260279640328 15513586 35 13827560043211351155 17349148 13 18340494468878222213 1813 80 18260550034737073836 18222031 100 18259983799054283156 19377110 9 16271916151500315846 21682296 61 18333450932792275295 23522609 53 18123503585689721300 23559900 14 15647330909658690021 23569943 247 18264767666678609347 27425 322 8430317943683001337 2748736 6 10663813066572822902 3004659 81 17022896848779624742 312425 54 18060702788150151002 3383291 50 17894906365062923595 3459 39 12175609660553421502 34797466 226 15357986706104429958 3504750 166 17917425411329804807 3633792 109 18130777925081005719 3663271 9 17632574976523317986 394071 54 18189897689922300016 5104073 3 17418373588730100322 513202 73 18261675857101961143 5265222 85 14634879668926298243 543368 44 8790884069388134199 77296 10 17274833419318334075 7918774 8 17967541168170984858 86090 222 18409453553445891010 9555976 147 16917078750074042315 9980921 177 16628863693864972947 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.22 17.95 2.66 2.12 0.04 0.63 -1.16 -13.45 -4.76 -2.15 1.41 0.72 0.6 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.012 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 77 61 23 84 50 35 63 39 65 70 10 72 73 80 30 58 44 64 81 71 33 69 68 59 83 74 7 62 60 55 78 85 31 47 17 13 66 11 46 38 45 25 41 40 57 75 34 43 49 12 22 16 18 37 21 51 26 76 24 54 42 19 82 9 27 56 48 15 79 67 36 29 20 32 53 2 6 4 3 8 5 14 52 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.34 11 -0.14 12 0.14 13 -0.14 14 -0.15 15 -0.15 16 0.41 17 -0.15 18 -0.15 2 -0.34 20 0.31 21 -0.15 23 -0.15 24 -0.15 25 0.47 26 0.31 27 -0.14 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 0.16 39 0.4 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 -0.62 8 0.51 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 4 donor 1 7 acceptor 3 4 5 16 cation 3 5 6 25 cation 6 11 13 14 15 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 16 19 20 25 rings 6 7 26 27 28 30 31 rings 6 8 9 10 11 12 13 rings 31 1 0 1 0 0 0 0 1 3