68263680 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 8 8 8 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 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 4 4 5 5 6 6 6 7 7 8 9 9 9 9 10 10 11 12 13 13 14 15 15 15 15 16 16 17 17 17 18 18 19 20 20 21 22 24 24 25 25 26 26 26 27 28 29 29 30 30 31 31 31 32 7 10 22 32 23 8 14 11 13 16 23 44 8 12 11 10 12 33 34 35 36 22 37 14 19 20 16 18 38 39 40 41 19 21 23 24 25 42 21 43 45 29 27 46 28 47 27 28 31 48 49 30 50 32 51 52 53 54 55 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 -5.2783 -3.5377 3.3271 -2.7455 -1.0517 3.5365 -4.6853 -3.2218 -6.9213 -6.6461 -2.387 -5.5451 -0.5555 -1.4133 5.7305 4.9696 1.3587 5.3717 0.8195 -0.8642 0.5133 -2.837 2.7983 6.0886 4.3254 4.7127 5.7591 3.996 -2.7187 -3.3895 4.3611 -3.8702 -7.451 -7.5062 -6.7752 -7.3082 -5.2949 5.5363 6.8094 5.1931 5.2756 1.4581 -1.5163 3.0622 0.9004 6.9046 3.7605 6.3236 3.1777 -2.2136 -3.5083 3.6151 3.955 5.2436 -4.4381 -0.4592 -2.2235 3.6881 1.9456 -0.2294 1.761 0.5629 0.6926 0.8593 -0.4636 -0.3794 1.333 1.0153 2.1167 1.1016 1.8303 2.5103 -0.361 1.23 3.3922 3.5961 -1.7413 2.7063 -1.3043 -0.77 -3.0656 -2.6566 -2.1223 -2.7011 -3.8469 -4.5118 -3.5053 1.5593 0.7167 -1.3098 -0.6164 2.1874 1.5824 1.2034 1.3891 2.8816 0.3555 4.2528 1.0081 4.6077 -0.9974 -0.0464 -3.3818 -2.4283 -2.5933 -4.8018 -4.7685 -4.7545 -5.1437 -4.0321 0.6516 -0.782 -0.4354 -0.1313 0.2152 0.837 -0.0914 -0.0189 -0.4985 0.2009 0.1519 -0.7597 0.1048 -0.0706 -0.093 1.0119 0.0512 -0.1886 0.163 -0.1812 -0.1217 0.2779 0.1154 0.5476 -1.0154 -0.3696 0.4571 -1.1059 1.256 0.7655 -0.4665 -0.4773 0.1556 -1.4112 -0.4849 1.0594 -1.3705 -1.0607 0.0789 1.9896 1.0397 0.2674 -0.3162 1.3238 -0.2081 1.1965 -1.5971 1.0373 -1.7524 2.2056 1.2565 0.2921 -1.4544 -0.3192 -1.2301 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04119F0000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.1608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.869 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18046612426856540602 10917259 128 16485858987607529777 11409948 41 18128796635071361575 117089 54 18054796079291208934 11756154 67 18267309716830248718 11828532 37 18113909272589175234 13533116 47 18131628985097819368 14866123 147 17981332187963439801 15320467 1 18338798893094794190 15361156 5 18115035211329674652 19301676 85 18337952277710346407 19301679 30 17830181556073956267 19319366 153 17531807939773013947 19958102 18 18334850572556085205 21279426 13 18336260124977611781 23559900 14 18339917216404552649 23572383 38 18411412913061774278 24771750 20 17681568252653759012 3383291 50 18409450259237344627 3633792 109 18341044122146171041 404807 14 17695359078833801163 4073 2 18336828718491224984 5081480 168 15864628496003967541 5104073 3 18052537965659353641 5309563 4 18340772662705549438 56633871 153 18411426128549498497 6201320 77 16954830408624864153 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.99 17.1 5.63 0.9 0.25 2.38 0.02 7.97 -0.62 -3.5 -0.1 -0.2 0.32 1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1391.528 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 14 10 15 30 18 29 20 37 36 2 12 6 25 22 32 27 21 28 7 38 33 23 35 34 24 5 26 31 8 9 4 19 39 3 17 13 40 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 0.28 11 0.36 12 -0.29 13 0.31 14 0.31 15 0.14 16 0.3 17 0.09 18 -0.14 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.09 23 0.54 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 -0.01 37 0.15 4 -0.62 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 55 0.15 6 -0.73 7 0.05 8 0.34 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 9 10 12 rings 5 2 22 29 30 32 rings 6 13 14 17 19 20 21 rings 6 18 24 25 26 27 28 rings 6 4 5 8 11 13 14 rings 32 0 0 0 0 0 0 0 1 2