60598843 -OEChem-04192423423D 55 56 0 0 0 0 0 0 0999 V2000 5.0113 1.3297 -0.5134 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -3.0031 -2.1631 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -1.2659 2.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 1.1277 -1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 -0.8626 -0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 0.5164 1.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 3.9580 -0.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 1.5902 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 2.8952 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 0.3477 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 -0.5440 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -0.3480 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 3.8583 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 5.2715 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 0.0049 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -1.9237 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -0.1293 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -0.8258 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -2.7545 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 -1.1704 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 -1.0873 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -2.2056 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 -0.0093 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 -2.0859 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 0.0701 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 -0.9285 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -2.0064 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 2.1048 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6106 -1.9242 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 1.7167 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 1.2762 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 2.7847 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 3.1476 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -0.0928 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 1.3327 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1571 3.9307 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5514 4.6612 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 2.9225 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 6.0692 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 5.4394 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 5.3779 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 -2.3758 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 0.8811 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 -0.3985 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -3.8292 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -2.1665 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 0.7365 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 -2.9322 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -2.8175 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 2.6037 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 1.6843 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 2.8749 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5955 -1.7100 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -1.9602 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2864 -2.8849 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > 60598843 > 1 > 1 66 68 106 94 78 16 17 91 46 82 100 49 85 107 95 43 55 70 7 74 73 86 96 77 101 31 56 19 50 111 60 30 41 14 76 62 84 71 8 105 24 65 38 67 113 61 80 34 92 44 45 54 28 93 57 89 75 32 40 52 6 69 64 26 90 21 27 37 115 79 36 72 13 88 29 83 87 23 98 112 22 97 109 102 48 59 35 63 4 99 53 12 25 47 33 104 2 110 81 15 9 42 51 10 20 11 58 3 5 114 39 103 108 18 > 37 1 -0.19 10 0.44 11 -0.14 12 0.62 13 0.27 14 0.27 15 0.19 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.19 20 -0.18 21 0.03 22 0.19 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.57 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.66 7 -0.81 8 0.3 9 0.27 > 10 > 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 6 11 15 16 18 19 22 rings 6 21 23 24 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039CAA3B00000001 > 92.7336 > 30.451 > 10366900 7 17458338655078487833 10670039 82 17386002823794262319 11386260 185 18337658837444710333 11513181 2 18048875492384357895 11828532 37 17969230108827552675 12166972 35 18130788988478890641 12788726 201 18189617129725430154 12839892 36 10879985882919478305 13533116 47 17561080340775687979 14251757 5 18189334567695089157 15001296 14 16515969293294540853 15183329 4 18259985950664385691 15210252 30 17530967986452020916 15420108 30 17403436964181305208 15475509 8 18340211795637362561 15575132 122 15936682667454250151 16067689 302 17830169462089394483 16988056 13 18263641929974910908 17349148 13 16415482661693995147 17909252 39 18412546543862790440 19311894 1 18195809566228831985 21033650 10 17604719854577025920 21365058 113 18410863165489765653 22061861 79 18202562873725058071 221357 26 18334008419679054273 23536364 44 18335700477568924845 23559900 14 18337949112492665259 24771750 20 17540270056454756612 3004659 81 17968091985369900578 340366 18 18200308947791752807 34797466 226 18336266824741230975 437795 70 18334576807082249265 437815 12 18411700980618047317 46194498 28 18264486350693600997 > 554.69 16.28 4.77 1.61 13.18 7.59 0.05 -14.62 8.32 -3.22 0.65 -1 -0.45 2.92 > 1156.853 > 318.3 > 2 5 10 $$$$