44303821 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 8 8 8 8 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 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 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 27 28 29 29 29 30 30 30 31 31 31 32 32 32 9 23 12 29 21 55 27 62 10 18 20 7 8 10 15 9 13 14 11 16 33 12 34 17 35 12 21 36 19 18 37 38 22 23 19 39 20 40 41 22 42 43 44 45 46 47 48 24 25 26 27 30 49 50 51 52 53 28 54 28 56 57 58 59 31 60 61 32 63 64 65 66 67 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 10 8 15 2 1 7 6 9 13 14 1 1 8 6 16 11 33 2 1 9 1 12 7 34 2 1 10 5 6 17 35 3 1 11 8 12 21 36 1 1 12 2 9 11 19 1 1 21 3 11 24 25 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 1.7925 -0.7681 -3.1024 4.5851 0.4668 0.3783 0.977 -1.1755 0.5816 0.9901 -1.6282 -0.3848 0.7505 2.4305 0.6845 -1.7852 2.572 0.9117 0.3018 -0.9982 -2.8048 3.2306 2.8359 -4.0708 -2.3927 4.5709 4.1526 5.0314 -0.9852 -4.654 -5.9428 -6.5512 -1.526 0.1027 0.6633 -1.9558 -0.2434 1.4441 1.1784 -2.8132 -1.8681 2.8641 2.9784 1.9706 0.4075 0.4858 -1.3613 -1.2373 -3.924 -4.8524 -3.2949 -1.7678 -1.9727 5.2559 -3.8281 6.0775 -1.5162 -0.0485 -1.6299 -3.9381 -4.8654 5.535 -6.6736 -5.7355 -5.858 -7.4696 -6.8008 1.8685 2.871 2.367 2.6557 -3.221 -0.9204 -0.4047 -0.8944 1.0555 -2.3236 0.544 1.525 -1.3411 -0.2332 0.1008 -2.0323 -2.319 -2.8273 1.3602 -3.3401 1.0432 -1.1349 1.0417 0.188 1.1445 -0.7874 1.4118 0.4704 3.1507 0.1972 -0.625 -0.5909 -1.1185 1.0879 -2.7325 0.4951 -1.1752 -1.1004 -0.1744 -2.2331 -1.7649 -2.2864 -3.2547 -3.0952 -3.4382 2.1881 -4.0658 -3.7847 -0.8326 0.6043 1.3598 2.0174 0.2511 -1.4547 2.7175 0.7258 4.1081 3.3098 2.42 -0.2185 1.2262 2.7195 -0.2357 -1.6649 -1.0024 -1.1855 0.4334 1.0287 -0.0225 -0.5911 0.8509 0.1054 -0.7385 0.6041 -0.6755 0.9036 -0.9534 -0.2073 -0.231 1.8038 0.3669 -1.8487 0.1498 -0.9887 1.4511 -1.5727 0.0015 -1.0526 -0.3143 0.691 -0.8496 -2.5215 -0.4745 0.5285 -0.0301 1.3562 0.5661 0.6356 2.0287 -1.6884 1.8889 -1.9197 0.8375 2.2285 2.6215 -2.7716 -0.1653 1.2056 -2.0474 -0.5866 1.5545 2.2109 -2.2452 0.7399 -0.9738 -1.2115 -1.5022 -3.1127 -2.7281 -2.9815 -0.9902 -1.1354 -0.1851 1.3999 1.8967 1.8528 1.2817 0.8795 0.6514 -0.0828 0.3575 2.7693 2.0558 2.323 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A405CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.5628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 69.589 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18269293304499905214 10165383 225 18412268371388116104 10190108 129 18124063185641809929 10675989 125 17034411806561954021 10863032 1 18411409631722532566 10948715 1 18410564085668662894 1100329 8 18266740375300690025 11115154 58 16980371256812828487 11421498 54 17203618047303629595 11578080 2 16413771925234123698 11828532 37 16012437039134619651 12035758 1 18410570725355748050 12156800 1 17976564993001913134 12422481 6 18189909788538834971 12788726 201 18131347467334816848 13140716 1 18268980037768723618 13224815 77 18116429246181644885 13402501 40 18408325505938570075 13583140 156 16806421708967488340 13782708 43 17968660393789041394 14223421 5 18120085087799807869 14787075 74 18340759429410300197 14790565 3 18413393120281465241 14955137 171 18337118955174903921 16945 1 18270676472609803846 17349148 13 13623821466328919141 19591789 44 18410851032022199858 21033648 29 18337936953182235465 21421861 104 18123754141153884081 22182313 1 18187922833736034023 23419403 2 18122096167724210338 23559900 14 17908411468554311478 238 59 17760888945520197446 2748010 2 18054769944140152168 3380486 145 18194977458989916643 3383291 50 18339637820946998018 350125 39 18409174336940463278 3737641 26 18268437832692328283 392239 28 18413109446486473931 4258327 124 17314812874134269804 4340502 62 18412266150752912802 439807 62 12974469820172902321 469060 322 17386018234622255693 5104073 3 18263922142309708753 59755656 215 18410578370487595199 6442390 28 18261109673186274474 70251023 43 17770476669935248375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.09 9.19 3.44 1.68 8.31 0.66 -0.25 -1.17 3.1 -0.75 0.62 1.05 -0.23 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1427.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 2 6 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.36 10 0.27 12 0.42 14 -0.14 15 -0.29 17 0.14 18 0.27 19 -0.29 2 -0.56 20 0.27 21 0.28 22 -0.14 23 0.08 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.68 39 0.15 4 -0.53 46 0.15 5 -0.81 54 0.15 55 0.4 56 0.15 6 0.14 62 0.45 7 0.14 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 donor 1 5 cation 5 1 7 9 14 23 rings 6 14 22 23 26 27 28 rings 6 5 6 7 10 13 18 rings 6 5 6 8 10 16 20 rings 6 6 7 10 14 17 22 rings 8 6 7 8 9 11 12 15 19 rings 32 8 7 1 0 0 0 0 1 2