33731271 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 14 14 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 23 17 23 10 13 6 10 25 9 13 32 7 8 24 26 27 28 29 30 31 10 14 12 13 15 16 18 17 33 19 34 20 35 21 36 37 38 20 39 40 22 41 23 42 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 9 5 10 14 33 17 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 -3.5966 -1.3988 1.3179 -1.4119 0.7286 -1.9322 -1.3784 -3.4557 -0.6287 -1.1863 3.0604 3.8811 1.6227 -1.5069 3.5856 5.2273 -2.9713 3.3447 4.9318 5.7526 -3.8914 -5.1639 -4.9306 -1.6012 -1.2456 -1.6771 -0.2832 -1.7356 -3.8409 -3.8489 -3.8574 1.0853 -1.1279 2.9603 5.881 3.1534 2.4203 4.0521 5.3411 6.8009 -3.6799 -6.1302 -5.5713 -0.958 0.4838 1.067 1.475 -0.9355 2.7557 3.8681 2.7455 -0.7989 0.4333 -0.3018 0.5427 0.0113 -1.709 -1.4635 0.2256 -1.6047 1.7931 -1.7806 -0.9362 -2.1102 -1.751 -1.0515 2.9362 1.3271 3.7344 3.8779 4.8476 2.5246 1.9824 3.714 -1.7756 -2.591 -2.1294 0.8734 2.5475 1.5934 2.2238 -2.6845 -1.1829 -2.6682 -1.9734 -0.579 -0.634 -1.8519 -0.9309 0.2413 0.0947 -0.1804 0.7003 -0.1642 0.0044 -0.6422 -0.1721 0.5753 -0.3812 0.4615 -0.7379 0.7568 0.3845 1.1924 -0.5563 0.191 1.2733 0.7684 -0.3929 -1.2103 1.2331 1.746 0.6695 0.366 0.8375 -0.844 -0.4796 0.5433 0.9742 -1.3271 1.3348 0.4226 1.7447 1.9098 -0.9979 0.3317 2.1749 1.1973 -1.123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0202B2C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.8637 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18267288869185451906 11315181 36 17967253100862670774 11646440 116 18261685869378038931 12236239 1 15430026669734442070 12403259 415 17988636407431717576 12403814 3 17632292397808298079 12507560 40 18343579642834632444 12516196 113 18339643455500315795 12788726 201 18263098728301448956 13073987 5 18337384955991128354 13140716 1 18046068426082193642 13583140 156 17988918929937265302 14178342 30 18261954038339973706 15042514 8 18337115575104512521 15131766 46 16485266569070918728 17844677 252 18411423903998908436 20510252 161 18411980256312929089 21033648 29 17988626490030361090 21065199 12 18342454825291190554 21236236 1 18411982425677549777 22182937 141 18128540357855782272 2297311 6 18409175419472980798 23175994 123 18335985380546527699 23402539 116 18343015627624314175 23557571 272 18410293601370759820 23559900 14 18334852852766506692 23845131 108 17619080438926070305 25147074 1 17822874034032842236 268830 7 15338824400935050514 283562 15 18335419041600354411 3004659 81 17676208021613772350 312423 11 17967829261956172900 314173 85 18340215166960011683 350125 39 18411142441680421756 4214541 1 18338516340048740820 469060 322 17168144516261967237 5104073 3 18340760443703006090 59755656 215 18335419024193774671 59755656 520 18044371622068825349 7226269 152 18260828194499775533 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 11.96 3.31 1.08 7.11 3.43 -0.06 -6.18 1.77 -3.63 0.68 -0.14 0.01 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 84 41 43 23 69 73 47 93 94 59 21 90 46 61 45 27 74 38 67 95 89 97 7 26 92 65 13 82 87 79 96 35 55 98 72 85 20 81 62 91 33 6 77 86 75 99 34 40 15 80 78 52 83 25 11 50 4 48 16 60 18 54 24 53 58 44 76 49 37 30 28 14 9 63 17 39 57 22 12 42 56 66 10 31 29 19 70 8 64 68 71 5 36 51 2 3 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.28 10 0.62 11 0.09 12 -0.14 13 0.54 14 -0.11 15 -0.15 16 -0.15 17 0.09 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 25 0.37 3 -0.57 32 0.37 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.54 6 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 6 7 8 hydrophobe 5 1 17 21 22 23 rings 6 11 12 15 16 19 20 rings 23 0 0 0 1 1 0 0 1 4