44413562 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 29 30 30 32 32 33 33 33 34 35 37 37 38 39 40 40 41 41 42 42 43 43 44 9 12 13 14 15 19 23 24 27 20 30 75 28 35 31 35 8 36 84 38 85 10 11 45 14 46 47 15 48 49 16 50 51 17 52 53 54 55 56 57 18 58 59 18 60 61 62 63 25 26 21 22 64 23 65 66 24 67 68 69 70 71 72 28 73 29 74 32 76 77 31 31 78 34 37 40 41 34 36 38 79 36 39 80 39 81 42 82 43 83 44 86 44 87 88 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 35 5 6 36 7 33 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 7.7845 4.1581 -5.1632 -4.9306 -0.1898 0.7546 -1.9843 -3.3111 6.5159 5.362 6.568 7.7443 8.9011 4.0365 5.2216 9.0463 10.2409 10.2541 3.2825 -3.9803 -3.5688 -4.5886 -4.6895 -5.6731 1.9529 3.8512 -6.1929 1.088 3.1367 -4.5667 1.6877 -5.5657 -2.8973 -3.2173 -0.4041 -1.6197 -5.5636 -3.9067 -5.2366 -5.326 -5.2234 -4.7441 -4.6415 -4.4019 6.3302 5.2125 5.5557 6.8421 7.2937 6.9687 7.5544 8.7779 8.9973 3.2498 3.755 5.0033 5.2742 9.1548 9.0105 11.0525 10.4335 10.2348 11.1798 -3.0975 -2.6992 -3.2495 -5.0107 -3.7933 -5.5111 -4.2609 -5.9886 -6.5553 1.4943 4.9304 -5.9204 -6.9294 -6.7754 3.5859 -2.4342 -6.6082 -6.0064 -5.6051 -5.4026 -1.3076 -3.7916 -4.5619 -4.3746 -3.9498 1.6 -0.4278 2.6224 -1.0212 -2.5161 -4.3949 -5.508 -5.7536 1.2249 1.4294 -0.2368 2.9997 1.37 0.9593 -0.6793 3.394 1.711 3.1428 -1.3992 0.0072 0.8222 0.9218 1.7446 1.8414 -1.2803 -2.5916 3.5344 -2.3728 -3.6369 -2.2129 -3.5666 4.6914 -3.6719 -2.4688 -3.7568 -4.2906 -3.1514 -4.6068 -4.3679 4.6056 5.8502 5.6788 6.9234 6.8377 1.8566 2.4817 0.8792 -0.8926 -0.3962 3.1712 3.6786 1.9529 0.3171 1.0659 1.5947 -0.1226 -1.7383 2.819 4.4525 1.5761 1.0181 3.8416 3.3325 -0.4435 1.4386 0.1842 0.3275 1.5417 1.1453 2.3221 2.5186 1.2573 -0.4168 -2.6204 -0.8405 3.0241 3.9517 -4.5026 -1.7686 -2.9394 -5.0923 3.7191 5.9296 -6.1977 -6.3778 5.614 7.8257 7.6737 0.0475 -0.6377 -0.9248 -1.1868 -0.0338 0.967 1.2355 1.1624 -0.5761 0.4132 -1.0379 0.4935 -0.88 -0.1862 -1.6114 1.1927 -0.2261 0.2974 -0.2489 -1.5648 -0.337 -2.63 0.1534 -2.0594 -0.432 0.3832 -0.4271 0.0169 0.8233 -0.5886 0.6528 0.2999 0.2734 -0.3262 0.5484 0.6936 -0.2578 0.6224 0.3475 1.6714 -0.3967 2.3462 0.278 1.6495 -1.4573 0.6717 1.3436 -0.2012 -1.841 1.2443 -0.348 -1.802 -1.1572 0.571 -1.0349 -2.5314 -1.892 2.1214 1.4747 -0.9501 0.6031 -0.5479 0.8517 -2.0337 -0.6024 0.4941 -3.4497 -3.065 0.567 0.9765 -2.8629 -1.7681 -0.8987 0.512 -1.3104 0.2086 -1.2605 1.2907 -0.5747 -0.4767 0.5883 2.2344 -1.4657 1.5323 1.7935 3.415 -0.2644 2.175 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A5B27A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.4668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 88.174 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18189614020169692142 10951579 204 18264224629041625574 10985338 8 18338783568836475634 11434127 23 18342736342769422407 11477941 20 18126277791155743839 11479125 193 18191878816712554321 11505856 67 18270110211980539231 11761917 142 18410852200807432968 11828042 53 18411420588707169000 12013929 29 18267864982744246982 12133447 93 18261682558585735118 14294032 229 17676197010187895350 15289351 153 18336254748464547018 15400415 2 18190743025158275701 16728433 281 18334304188776762940 19309040 13 18129094520865311743 20691028 202 18194678164557618403 21772524 286 18336549438660313412 3525247 154 18200871897940619792 44280116 191 17476934449708878837 5951187 136 17767126406629707887 59520647 147 17980487762880853273 6058803 2 17763157183271866495 6201320 215 18337666542273381498 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 865.65 27.94 12.24 1.56 75.45 8.77 -0.28 41.58 -2.35 -26.67 7.56 -2.12 1.16 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1899.103 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 51 56 77 58 26 29 11 9 80 66 73 74 32 68 17 52 44 37 7 48 27 24 30 46 18 61 34 38 67 22 65 71 60 45 76 31 55 70 43 15 54 35 81 63 19 69 42 25 49 75 20 16 59 6 72 10 39 23 36 79 40 53 28 62 33 50 78 3 64 13 21 41 2 57 47 14 4 12 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.81 12 0.27 13 0.27 14 0.37 15 0.37 19 0.1 2 -0.84 20 0.37 23 0.27 24 0.27 25 -0.14 26 -0.15 27 0.41 28 0.44 29 -0.14 3 -0.81 30 0.1 31 0.44 32 -0.14 33 0.03 34 -0.15 35 0.34 36 0.07 37 -0.15 38 0.1 39 -0.15 4 -0.87 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.62 6 -0.62 7 -0.5 73 0.15 74 0.15 75 0.4 78 0.15 79 0.15 8 -0.5 80 0.15 81 0.15 82 0.15 83 0.15 84 0.4 85 0.4 86 0.15 87 0.15 88 0.15 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 cation 1 2 cation 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 5 6 28 31 35 rings 5 7 8 33 36 38 rings 6 1 12 13 16 17 18 rings 6 19 25 26 28 29 31 rings 6 2 9 10 11 14 15 rings 6 3 20 21 22 23 24 rings 6 30 33 34 37 38 39 rings 6 32 40 41 42 43 44 rings 44 0 0 0 1 1 0 0 1 21