56118402 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 9 8 7 7 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 20 21 22 22 23 23 23 24 24 25 25 26 19 11 5 11 35 20 21 42 6 7 10 8 27 28 9 29 30 9 31 32 33 34 12 13 14 16 36 17 37 15 38 39 18 20 19 40 19 41 21 22 23 24 25 43 44 45 46 26 47 26 48 49 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 2.0919 0.2256 1.3426 -4.2129 2.649 3.2488 3.6723 3.7467 4.0822 2.4986 0.2326 2.7804 2.0796 -0.9916 -2.2869 2.6426 1.9419 -2.8254 2.2234 -3.1624 -4.0337 -2.3997 -3.1106 -4.8406 -3.1966 -4.3978 2.5542 4.1315 4.5608 3.2779 4.6111 2.9588 3.5246 5.1471 1.2547 3.0865 1.8543 -0.9358 -0.9663 2.8566 1.6148 -5.0075 -1.4652 -3.2166 -3.9078 -2.1544 -5.776 -2.8728 -5.001 -4.5643 0.8129 1.4182 1.0381 0.8994 1.7731 1.1528 3.0361 2.62 -0.5736 1.327 -1.0062 -1.4893 1.9518 1.3443 -2.3543 -2.8373 0.0921 -3.2698 1.9019 -0.0757 -0.9176 3.1787 -1.2075 -2.0552 -2.1959 2.0158 1.2974 0.5233 0.9334 3.4675 3.7985 3.239 2.7491 1.8898 -0.3357 -1.1692 1.8502 3.0256 -2.6914 -3.5503 1.1911 -0.8239 4.0226 3.2518 3.2818 -1.318 -2.8375 -3.0879 0.9892 1.2112 -0.7317 0.9843 -0.3515 0.7693 -1.4801 0.0728 -1.3548 0.0102 0.0957 1.306 -0.9551 -0.5455 -0.0759 1.6367 -0.6245 -0.4846 0.6715 0.8272 0.1952 -1.3705 1.5657 0.0329 -1.5428 -0.8508 1.5799 1.2168 -1.3367 -2.4787 0.5877 0.0617 -2.0668 -1.5744 -1.6275 2.101 -1.9688 -1.6365 -0.3258 2.6467 -1.3755 1.5901 -1.9165 0.8764 2.3127 2.089 0.5711 -2.2242 -0.9995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03584C8200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.8013 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17403707426961712760 10090160 65 18189332553397696908 10616163 171 18272092703615571495 11069576 57 18267277950461252975 11578080 2 17895183347292508477 12107183 9 17763471617057116177 12553582 1 17906452130370287118 12633257 1 17981046314986937071 12788726 201 18201442501999703673 13224815 77 18341609326128760557 13533116 47 18338802213383452593 13726171 33 17489046927493619513 14178342 30 18271514343188130024 14787075 74 17840866596617776532 150020 26 16915388684348027399 15250474 111 18412822469756916059 15537594 2 18270126850108837111 16110190 28 17908982110947653834 17138139 8 17766547337141616271 17349148 13 17895184545709942824 17492 89 18411136896973192299 17818456 19 17912649003732564329 19319366 153 18193549193253982519 20567600 347 18335984280823766994 20681651 13 18272936007802313265 21054139 6 18338797939542671036 21421861 104 18410860927763993619 22393880 68 18341620317029524028 23559900 14 17559123072707566125 23566358 27 18337117765326401886 340366 18 17906455424457365129 3797600 57 17917427674476713284 4409770 3 13875412224388547917 463206 1 17837485628991658639 469060 322 15431179052667946323 5309563 4 17835805571093018611 6287921 2 18341609283016024946 6823239 73 17702678648177975342 7097593 13 18195242213495335198 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 511.96 9.55 4.53 1.5 5.85 2.59 0.06 -1.28 -0.74 -2.76 1.17 -0.36 0.16 -3.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1123.129 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 278.8 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 59 72 3 81 18 58 69 88 19 87 73 50 77 92 30 62 54 89 55 29 31 16 48 66 46 78 42 60 82 74 63 91 67 11 13 53 12 90 25 41 32 64 56 15 49 65 70 43 51 75 26 36 9 20 45 85 7 23 4 83 35 34 44 68 10 61 80 8 47 17 38 33 86 28 27 57 76 52 14 2 5 6 40 71 37 84 24 79 21 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.19 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.24 15 -0.18 16 -0.15 17 -0.15 19 0.19 2 -0.57 20 -0.33 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.73 35 0.37 36 0.15 37 0.15 4 0.03 40 0.15 41 0.15 42 0.27 43 0.15 47 0.15 48 0.15 49 0.15 5 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 4 15 18 20 21 rings 5 5 6 7 8 9 rings 6 10 12 13 16 17 19 rings 6 18 21 22 24 25 26 rings 26 0 0 0 0 0 0 0 1 2