54708265 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 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 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 3 3 4 5 5 5 6 6 6 7 7 8 8 10 10 10 10 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 23 23 24 25 25 25 26 26 26 27 27 27 11 44 9 22 26 22 8 9 14 7 9 20 11 21 11 22 12 15 28 29 16 17 14 18 19 30 25 31 32 18 33 19 34 35 36 23 37 24 38 24 39 40 41 42 43 27 45 46 47 48 49 1 1 2 1 1 2 1 1 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 8 9 14 30 13 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 -4.424 0.9866 -3.0131 -2.95 -0.7535 -1.1677 -2.539 -2.1964 -0.2015 5.8586 -3.0475 4.3813 1.6179 0.1626 6.2493 3.6412 3.7397 2.2596 2.358 -0.6843 -3.4097 -2.7635 -1.5661 -2.9273 7.7546 -3.5707 -3.795 6.26 6.3342 -0.1385 5.8819 5.771 4.129 4.3049 1.696 1.8719 0.3759 -4.4817 -1.1911 -3.6178 8.1482 8.2629 8.0021 -4.6786 -4.5248 -2.878 -4.2215 -4.4718 -2.8522 0.4033 1.1745 -2.4744 -2.3367 -0.3755 2.0971 1.8628 -0.551 0.9757 -0.6703 0.4922 -0.8439 -1.1704 -1.3411 0.7651 -1.2206 -0.6304 -1.3837 -0.7935 3.394 2.9663 -1.8912 4.4709 4.2576 0.9268 -3.7906 -4.3128 -1.3724 -0.9454 -2.3538 1.4658 1.0463 -1.3881 -0.3347 -1.6774 -0.623 3.5846 2.8449 5.4745 5.0954 0.268 0.6887 1.9584 -0.5245 -3.7527 -4.4506 -5.3195 -3.653 -4.3393 -0.326 0.3216 0.5731 -1.7371 -0.245 0.1449 -0.0408 -0.3728 0.0955 -0.0212 -0.267 -0.1275 -0.3261 -0.4304 0.3578 0.9932 -1.3476 0.8939 -1.4468 0.3749 0.0071 -0.6225 0.419 0.2345 0.4979 0.4973 1.9004 0.7213 -0.9717 -0.688 -0.4021 1.3041 1.9498 -2.2275 1.7762 -2.4044 0.5189 -0.1314 0.5959 0.2675 1.2785 -0.4419 0.7668 -0.4591 -0.0405 -0.0369 1.8796 2.4533 2.4567 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342C82900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.9974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18198324179945028786 10411042 1 18195526119819726535 10675989 125 17189818948526288328 10906281 52 18201724994688802981 1100329 8 18409451401840433065 12107183 9 17760639275510082042 12173636 292 17979918207409369565 12236239 1 18040998380750937382 12788726 201 18337660933067042427 13140716 1 18339083786843438139 13631057 29 18042401490426634490 138480 1 16105015389178520007 13965767 371 17393894955382185484 14363568 33 17838337737148531520 14739800 52 18339624661234813792 14790565 3 17551518734300350881 14844126 61 18409448119874204147 15131766 46 15722532011160293988 15463212 79 18117555132918943961 16087824 20 18341609275792271085 19591789 44 16320904110592287247 20101258 96 18339928233037514115 20511986 3 17896309221556244188 21796203 349 17758990363722957387 22956985 138 17252869862783869819 23227448 37 18270678667401870076 23557571 272 18201156559956389644 23559900 14 18270949220097626288 2838139 119 18201987834530598120 3178227 256 18335997376975793777 3418910 222 18190472747784213628 376196 1 17624976036920388757 392239 28 18261964045597845842 4073 2 18335707105616416938 4144715 1 18339929204486314402 469060 322 18267326359000469507 5104073 3 18335414622527465098 550186 72 18340202003244725076 5969126 39 18201426021572093742 6376802 137 17970074550309774874 6673363 416 18195260034581353948 7808743 9 18269549456254382352 9981440 41 18263932024945119179 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 532.17 12.24 5.4 1.14 26.66 1.81 -0.06 -0.94 1.77 -10.75 2.08 -0.12 -0.99 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1153.442 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 289.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 5 7 14 10 16 6 8 11 12 15 4 9 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.53 10 0.14 11 0.05 12 -0.14 13 0.03 14 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.71 23 -0.15 24 -0.15 26 0.28 3 -0.43 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.45 5 0.01 6 0.09 7 0.03 8 0.01 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 4 acceptor 6 12 13 16 17 18 19 rings 6 5 6 7 8 9 11 rings 6 6 7 20 21 23 24 rings 27 0 0 0 1 1 0 0 1 4