10391477 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 60 61 62 63 64 65 66 67 68 69 70 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 31 31 31 32 33 33 35 35 35 36 36 36 16 20 20 26 18 55 21 60 23 61 25 62 30 35 29 63 32 36 34 67 12 13 16 37 14 18 38 15 19 39 17 40 41 17 22 42 43 24 44 45 27 28 21 46 23 47 29 48 25 49 30 50 26 51 31 52 32 53 33 54 30 56 57 58 34 34 59 64 65 66 68 69 70 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 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 11 12 13 16 37 1 1 12 11 14 18 38 1 1 13 11 19 15 39 2 1 20 1 21 2 46 2 1 21 4 20 23 47 1 1 23 5 21 25 49 1 1 25 6 26 23 51 2 1 26 2 31 25 52 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 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 60 61 62 63 64 65 66 67 68 69 70 -1.9634 -4.1263 -1.6035 -4.8203 -5 -5.5948 4.9471 4.8928 1.5163 3.1322 -0.0839 -0.3744 0.9055 0.9409 1.979 -1.3749 1.9858 -1.3804 1.5047 -3.1712 -3.7648 2.9598 -4.31 3.0013 -5.2645 -4.596 1.2357 2.3108 3.954 3.9799 -5.5602 1.7819 2.8574 2.5929 6.1437 0.367 0.3649 -0.7788 0.3284 0.7539 1.3461 -2.0537 -1.1398 -0.9807 -2.3397 -2.939 -3.0228 2.9538 -3.4843 3.0206 -6.1932 -3.7648 0.6041 2.5342 -2.2251 -5.9108 -6.4284 -5.069 3.489 -4.4285 -5.708 -6.3217 5.4791 6.8283 6.6261 5.9262 3.6627 0.2931 -0.5404 0.4608 0.2798 0.7471 -3.6535 1.6397 -0.9321 -2.3741 -3.7385 -1.2861 4.815 5.2088 -0.2997 -1.8195 0.0987 -2.5848 -0.9428 0.53 -2.2037 -2.2656 1.4782 1.0122 0.7064 -0.666 -0.7218 -3.1257 -0.9875 -0.6045 2.5283 1.6649 -1.5951 -2.8226 -0.7136 3.7869 2.9235 3.9845 -3.6778 5.6111 -0.0786 -2.0934 0.1544 -3.6629 -2.3946 0.2977 1.5978 -2.0881 -1.7658 2.0829 0.8403 0.2855 -1.4431 -4.0932 -0.423 -1.285 2.3809 0.8487 -3.9238 -1.739 -0.0612 -0.3849 3.0631 2.5297 -0.2681 -2.5081 -2.0536 -4.4476 -2.701 -3.8763 5.157 6.3893 4.9996 6.0902 -0.0877 0.7693 2.1527 -1.8729 -2.9211 -0.531 -1.0999 -2.4052 -1.0713 1.156 1.2692 1.2396 0.1234 1.4422 -0.1879 1.1716 0.4309 2.3052 0.3988 -0.2635 -1.6374 -1.1606 -1.6912 0.1263 -0.5265 0.8012 -0.4696 1.5141 -1.468 -0.8176 1.9792 -0.2182 1.7654 0.8994 -0.3258 -0.7892 2.2474 0.2542 -0.8108 1.3637 2.4445 1.9965 1.2556 3.31 2.2403 -0.2055 -2.4329 -1.6879 -1.6666 0.6239 -0.6769 0.9782 -1.3418 2.1952 2.8499 2.1257 1.8357 2.9019 2.6388 -1.8836 -2.9814 0.0999 -2.5206 -0.6926 -0.4318 0.7284 1.9695 -1.5537 -0.823 0.1905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009E8FB500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.2144 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18115875263983691323 11045515 52 18196097646743125560 11297750 10 17825696553122098010 11331351 85 17558564516732561410 12342043 65 17896909671154074755 12788726 201 17903359200109219570 13149001 5 18335995219726025786 133893 2 18129962172619448376 13590594 115 18268997496494329208 14251757 5 17832704574007325285 14347329 18 16805605828743602279 14739800 52 13984660412145221159 15775530 1 18046081602836052002 15815584 197 17685163453838775552 19309040 13 17840895141645418905 19319366 153 17770209771977248149 20775438 99 18123453128303288007 21033648 144 17684075165045394725 22182313 1 18044104668234085435 22393880 68 18188479191152285799 23536364 44 18117286847829276607 23559900 14 18262530306638931083 23929065 36 17833534710345862314 283562 15 17831310398011725890 4015057 19 18410301306600566202 4017518 198 17984408910231157776 5080951 261 17338707159838793626 5081480 168 18342186548258721101 6669772 16 18268993270689439684 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.17 11.67 6.76 2.2 9.37 9.42 0.29 -10.13 5.25 -9.75 -0.52 1.48 -0.69 2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1456.849 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 375.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 62 32 55 65 16 30 31 50 38 67 58 61 7 10 6 21 47 12 46 42 22 37 63 59 52 15 17 4 27 66 13 19 9 34 29 20 53 5 35 14 3 56 44 51 60 25 11 33 26 2 36 41 45 18 43 57 54 28 40 64 39 8 23 49 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.56 10 -0.53 13 0.29 14 0.14 15 -0.14 16 0.28 17 -0.14 18 0.28 19 -0.14 2 -0.56 20 0.56 21 0.28 22 -0.15 23 0.28 24 -0.15 25 0.28 26 0.28 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 32 0.08 33 -0.15 34 0.08 35 0.28 36 0.28 4 -0.68 48 0.15 5 -0.68 50 0.15 53 0.15 54 0.15 55 0.4 59 0.15 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.45 67 0.45 7 -0.36 8 -0.53 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 11 12 13 14 15 17 rings 6 15 17 22 24 29 30 rings 6 19 27 28 32 33 34 rings 6 2 20 21 23 25 26 rings 36 8 8 0 0 0 0 0 1 26