5002 -OEChem-03282414153D 52 55 0 0 0 0 0 0 0999 V2000 4.0306 0.6729 1.5993 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3585 -0.2356 -0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0967 0.2584 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 0.1445 0.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -0.1886 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -1.3470 0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2339 -0.9172 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 1.3109 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -1.3490 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.9290 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 0.5255 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -0.2176 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 -0.6547 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 1.0835 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 1.5939 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 1.8319 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 -1.5149 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -0.7446 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 2.8555 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 -1.2977 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 3.0823 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8107 3.5950 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 -2.5890 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -1.0475 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6224 -0.7843 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -2.8825 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -2.1130 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 -1.8254 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.5825 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 1.7471 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 2.0854 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0307 -1.8366 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -2.0903 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 1.8158 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 0.6163 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 0.9171 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 1.3348 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 -1.0196 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -1.4789 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 1.4490 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4326 3.2748 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 -2.1174 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 -1.6608 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 3.6575 -2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 4.5700 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -3.2138 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4988 -0.4533 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3744 -1.5775 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4935 -0.3620 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -3.7164 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9966 -2.3410 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2310 -0.1192 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 25 1 0 0 0 0 3 52 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 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 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 5002 > 0.8 > 1 89 22 88 117 97 119 86 77 83 112 64 94 82 14 113 102 80 105 76 104 110 107 63 93 43 15 61 108 118 50 4 84 44 9 19 8 92 32 96 33 68 75 99 55 78 79 18 60 81 103 100 17 90 41 53 13 36 56 115 37 31 70 20 73 10 51 72 2 34 12 98 114 47 30 59 29 5 6 42 11 49 91 23 27 85 16 46 116 38 101 87 111 57 95 28 21 24 109 106 66 26 58 39 25 3 71 52 48 74 7 67 35 45 65 54 62 69 40 > 36 1 -0.2 10 0.37 11 0.27 12 0.41 13 0.28 14 0.09 15 0.1 16 -0.15 17 0.18 18 0.1 19 -0.15 2 -0.56 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 3 -0.68 4 -0.81 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.79 50 0.15 51 0.15 52 0.4 6 -0.63 7 0.27 8 0.27 9 0.37 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 3 5 6 12 cation 6 14 15 16 19 21 22 rings 6 17 18 23 24 26 27 rings 6 4 5 7 8 9 10 rings 7 1 6 12 14 15 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000138A00000001 > 88.9543 > 45.694 > 10411042 1 18264768758427489562 10554248 39 18337946896495067869 11135609 99 17917989490559197686 11386260 185 18187076296072694757 12166972 35 18342458131888929889 12623949 98 17416695648519759734 13533116 47 18272932747352130801 13540713 4 17605574346794488371 14068700 675 18271528585452274768 14170010 4 18411135853100213624 14251757 52 11674875589796336791 15183329 4 17822007584900390099 15419008 47 17458620108559542797 15420108 30 17689983958298462240 17357779 13 18264480690596891036 17492 54 18043558138879178788 17492 89 18265340675650659186 1813 80 18262244318342448088 18222031 100 18335141951948471498 20028762 73 18272933799825541847 20157964 124 18334856164655946265 20567600 347 11455885837559857292 21267235 1 18202286874710187674 21304303 282 17190374730648427380 221357 26 18186518787198979293 22149856 69 18201168741196246619 23081809 10 17988650718526407609 23559900 14 18409168843788263186 23569943 247 17979359650891773683 249057 25 17988656185740486705 249057 3 18260267460686571691 255183 451 18271535186938308710 29717793 49 18411136944443867339 3004659 81 18411133632908304219 3633792 109 18409730656002631761 4066623 53 17530684290608018940 46194498 28 18260544541315412812 9981440 41 17689438608804294976 > 532.82 18.75 3.36 1.18 54.54 1.72 -0.01 -10.46 3.63 -6.46 1.65 -0.8 0.37 0.13 > 1123.86 > 298.6 > 2 5 10 $$$$