2876092 -OEChem-05241307433D 49 52 0 1 0 0 0 0 0999 V2000 6.0007 1.3697 -0.4421 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.5193 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 -0.5946 0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 0.8022 0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -0.1226 -0.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 -1.1001 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4276 -0.5306 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -2.4111 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 -1.2191 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -3.3268 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -2.6850 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 1.7695 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 1.1689 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -0.2565 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 1.0094 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -0.4451 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 -0.3367 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 2.1884 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8172 0.8357 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3365 0.6017 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 2.0775 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 0.1173 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3029 0.7528 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4585 0.5283 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7132 1.3259 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -1.3525 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -2.9521 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -2.1890 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -3.5786 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -4.2721 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -3.1866 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9645 -2.8420 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 1.9982 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 2.6769 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 0.9567 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 1.8989 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5351 -1.3040 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 3.1611 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 1.5041 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 0.8309 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 2.9849 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -0.7874 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 -0.1366 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6807 -0.1909 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7904 1.5599 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5986 0.8236 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6771 2.2541 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8453 1.5451 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5743 0.7427 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 2876092 > 0.8 > 1 87 66 46 93 34 96 122 19 116 63 80 62 81 11 41 123 45 77 92 121 83 47 107 6 58 78 16 75 98 40 105 108 44 74 113 114 111 124 115 36 106 119 104 67 68 109 97 55 52 88 99 102 76 31 54 32 110 70 56 69 26 50 49 95 126 129 84 103 20 125 61 112 33 7 15 14 65 39 4 72 57 60 73 128 85 82 43 90 18 120 79 86 42 100 53 91 21 29 17 94 25 23 118 37 30 64 38 22 28 9 71 10 101 8 3 27 59 35 89 127 2 12 51 24 5 13 48 117 > 25 1 -0.37 11 0.18 12 0.26 13 0.3 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.06 21 -0.15 22 0.23 23 0.14 24 0.65 25 0.06 3 -0.57 37 0.15 38 0.15 4 0.05 41 0.15 5 -0.66 6 0.48 7 -0.33 9 -0.18 > 6.2 > 6 1 2 acceptor 1 4 cation 5 4 7 9 14 15 rings 6 14 15 17 18 19 21 rings 6 4 5 6 7 12 13 rings 6 6 7 8 9 10 11 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002BE2BC00000001 > 52.2466 > 30.761 > 10 15 18259988175488690912 10050765 1 18123188176302615300 10165383 225 18413108343012421913 10319926 262 18270668883724215970 10411042 1 17835239326783915991 11045977 3 18059851818280625928 11315181 36 18409171029858304641 11524674 6 17561081423740254662 11578080 2 13756977805305831097 12236239 1 18040436620387191614 12616971 3 17240488048296025380 12741549 16 14417851453933957535 12788726 201 17774725247067977160 12838862 33 18337656573079027517 13140716 1 18267873972595840963 14251764 18 18261109677697116752 14257110 125 18409448081150159787 14790565 3 18339085895657134281 15131766 46 15287922600242418390 15183329 4 18341899593668501704 15196674 1 18338800001332655627 15461852 350 17775003544053471852 1577012 14 18114184194495058284 15849732 13 18040155119208329837 18608769 82 18340209691320080971 18681886 176 18411411847983907113 19611394 137 17896897636670977003 20281389 69 18260265248831161860 20554085 129 17846484916990266202 21150785 3 12679460894299875416 21236236 1 18341331188257470286 21267235 1 18265055910670840875 23402539 116 18343298192973676190 23559900 14 18201152252141440088 249057 3 18409450314876513012 335352 9 18411417344951072420 34934 24 18334293175604818178 350125 39 18410575089865738857 3545911 37 18412826884919966816 4073 2 18114749330513266162 484989 97 18194115442913314295 5104073 3 18262526870923421259 5486654 2 18342457032324424249 559249 180 18335983155231332902 58260988 114 16154564231960029851 59755656 215 18342463608721071598 59755656 520 18335696156837171486 6327066 14 18337105675162541701 6669772 16 18059582343042094975 7226269 152 18202284692887835672 > 496.64 19.51 2.69 0.69 35.87 1.8 0.03 -10.99 -0.18 -2.36 0.13 0.14 0.01 -0.57 > 1056.367 > 280.2 > 2 5 10 $$$$