192826 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 8 8 8 8 8 8 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 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 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 20 21 17 23 21 22 23 30 25 32 18 54 19 55 24 58 26 59 27 60 28 61 29 62 31 63 32 64 33 65 34 66 18 20 35 19 36 21 37 31 38 39 24 25 40 26 41 29 42 33 43 27 44 28 45 30 46 32 47 34 48 49 50 51 52 53 56 57 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 2 18 20 35 1 1 18 6 17 19 36 1 1 19 7 21 18 37 2 1 20 1 17 31 38 1 1 21 1 19 3 39 2 1 22 3 24 25 40 1 1 23 2 4 26 41 1 1 24 8 22 29 42 1 1 25 5 22 33 43 1 1 26 9 23 27 44 1 1 27 10 28 26 45 2 1 28 11 27 30 46 1 1 29 12 32 24 47 2 1 30 4 28 34 48 1 1 32 5 29 14 51 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 -0.7128 2.1501 -2.4402 4.3619 -4.5726 0.3881 0.041 -4.6229 3.144 5.0853 5.2167 -7.1063 0.9221 -6.2985 -2.434 4.8109 1.4121 0.8045 -0.4038 0.3621 -1.3794 -3.3969 3.4897 -4.7354 -3.5174 4.0528 4.3365 5.1638 -5.8535 4.5494 -0.1646 -5.8547 -2.2381 5.4402 2.0956 1.5456 -0.9373 0.8498 -1.8138 -3.1184 3.5095 -4.9679 -3.727 4.9896 3.4052 6.1928 -5.7138 3.5749 -0.9033 -0.6489 -6.5733 -2.007 -1.3909 1.1707 0.6295 6.4095 5.5984 -4.423 3.0048 5.9151 4.3125 -7.797 0.5628 -6.691 -1.6102 5.395 0.453 0.3462 0.1323 0.8017 -1.7388 3.3596 -0.1391 1.9383 -0.6369 -2.5836 -2.731 0.5395 3.1631 -2.1406 -3.4355 0.9891 1.547 2.0009 1.1489 1.2542 0.993 -0.0448 0.6325 0.5155 -1.5303 -0.4134 -1.7372 -1.5044 0.1577 -0.3983 2.5063 -1.3347 -2.0697 -0.0403 2.3141 1.9461 1.599 0.6352 1.9685 0.5156 1.584 0.1659 -2.1317 -0.0421 -2.2706 -1.2432 0.7374 -0.7131 2.231 3.2043 -1.4979 -1.542 -2.0008 3.892 -0.0077 0.3384 -0.9023 2.2783 0.2151 -2.1293 -2.953 0.3007 3.946 -2.9454 -3.758 1.2032 0.4767 -0.3496 -1.0724 0.3722 1.2814 -1.3445 -2.2588 -0.5966 -2.7828 -1.8788 0.987 -0.0956 2.3083 -0.2935 1.2865 3.0584 -0.102 -1.4356 -1.831 0.9838 -0.6625 -0.0304 -0.7471 -0.5158 0.3358 -1.7106 -1.0035 0.2624 0.4612 1.1311 1.6822 0.7965 0.9699 2.3177 0.2845 -2.2401 -2.6768 1.7483 -0.4146 0.8744 -1.2929 -1.5283 -0.5588 -2.1459 -0.7806 -0.0129 1.3827 1.528 2.4428 0.9952 1.6083 1.9009 0.2821 -1.1222 -3.0216 1.9768 2.9728 0.2922 -3.2301 -2.1036 1.2677 0.546 2.7593 0.0853 1.69 3.8057 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002F13A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.468 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 15431698924051811800 10721379 63 17971213618739587540 11112241 14 17489010677953342362 11135609 12 18334010567759093686 11135609 149 13624902334342096066 117089 54 17482850978362500294 11796584 16 18187652439374169427 12596602 18 15554160458293716799 13583140 156 17699296778328824617 13782708 43 18337674217595983219 14341114 328 12607408784418193779 14840074 17 16558749052742379656 15001296 14 17313386798319303331 15183329 4 17748829622446527543 17980427 23 14548729642993001089 1979834 28 17274829042978541214 19958102 18 17967809466621048295 20567600 234 15051733097043498371 20775438 99 15141535791036386280 21033648 29 17989486299612877269 23559900 14 18335703901422744389 2838139 119 10519712158888368259 3004659 81 17675930884933747854 3383291 50 18333731355982800459 394071 54 16845572054284773440 463206 1 17603303773800311914 5104073 3 17417536804377950688 59682541 52 13984657036506725714 6669772 16 13262402202333937256 8509985 295 17917722339345430397 86090 222 17987539034276650102 8988823 20 17060618897794472994 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.8 15.24 3.12 2.3 9.3 0.25 0.28 9.17 2.92 0.01 0.65 -3.64 -0.56 1.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.513 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 80 24 27 43 63 70 47 53 86 56 30 32 60 54 18 76 73 92 90 55 61 94 14 88 65 82 41 46 89 78 52 9 23 29 66 85 25 20 83 91 39 71 84 50 26 45 68 13 72 31 44 67 75 64 40 35 51 42 79 7 10 21 19 36 22 87 77 58 57 5 62 15 74 3 28 69 11 93 38 12 59 6 48 2 81 8 33 17 49 34 16 37 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.56 33 0.28 34 0.28 4 -0.56 5 -0.56 54 0.4 55 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 21 rings 6 4 23 26 27 28 30 rings 6 5 22 24 25 29 32 rings 34 15 15 0 0 0 0 0 1 1