46261378 -OEChem-04242415383D 59 63 0 0 0 0 0 0 0999 V2000 2.7208 2.2042 -2.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -0.5241 -3.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -3.2634 1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 0.9304 0.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -1.2439 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -2.0835 -0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 1.7228 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 0.6371 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 3.0364 1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 1.9369 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 2.7925 2.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 0.4004 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -0.8131 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 1.0984 -1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -0.2214 -2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9313 -1.1639 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 0.1316 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -0.1538 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 1.3269 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 1.1889 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -2.6911 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -2.3449 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -2.6016 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 2.5945 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 2.3205 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -2.4338 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 3.7127 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 3.5754 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -1.9489 1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 -3.1706 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -1.8651 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -3.0867 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 1.1479 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 1.9410 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 0.0895 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 -0.0039 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 3.5895 2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 3.6625 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 1.7118 2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 2.5066 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 3.7499 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 2.2874 3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 -1.2103 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 -2.0209 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 0.2195 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 0.1117 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 -0.4404 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7519 -0.0635 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 -2.7555 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -3.7473 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -2.2249 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2493 2.7165 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 2.2284 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 4.6908 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 4.4460 -1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -1.5005 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 -3.6872 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.3532 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -3.5337 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 49 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 46261378 > 1.2 > 2 115 51 45 21 106 53 77 73 1 55 74 83 64 110 114 67 33 70 63 4 99 71 62 34 25 113 119 58 60 16 105 95 61 79 98 24 69 109 88 43 49 27 89 104 31 86 107 121 112 94 103 36 66 13 85 23 54 20 72 96 123 117 30 12 42 84 52 102 35 100 75 44 93 59 97 57 56 6 48 37 82 68 101 92 120 19 76 10 111 38 50 91 5 47 40 46 78 80 11 81 116 124 22 9 17 87 29 28 122 32 118 14 15 108 8 39 26 90 3 65 18 41 7 > 38 1 -0.57 12 0.03 13 0.03 14 0.64 15 0.64 16 0.3 17 0.14 18 0.44 19 -0.14 2 -0.57 20 -0.14 21 0.51 22 0.54 23 -0.14 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.84 49 0.4 5 -0.66 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 7 0.37 8 0.37 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 4 12 13 14 15 rings 6 19 20 24 25 27 28 rings 6 23 26 29 30 31 32 rings 6 4 7 8 9 10 11 rings 6 5 16 17 18 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02C1E48200000002 > 92.5142 > 55.846 > 10439779 11 17614830825951023923 10764073 3 18193532534093504594 11720765 8 17557996039494087222 11828422 8 17416089907675053162 12422481 6 17678155136768823488 12633257 1 16660638604886877866 12788726 201 17826811522362642397 12925494 130 17830454982498316109 12978246 48 18114186315470489149 13402501 40 18199461232927130944 13617811 41 18259702320690388925 13642711 20 18060696191090563507 14251757 17 18273216408556898801 14347329 18 18188789334887614628 14739800 52 18263064600549799355 14950920 106 15140963959032990081 15082195 135 17981300328591714503 15297060 5 18192179068579069852 15968369 153 18339930407003226171 20764821 26 17975983381605364293 21987440 362 18120356675941618728 24941158 1 17418106399062575340 338550 245 17969515822324633045 463206 1 17405716878349444656 469060 322 17974026216975544019 508180 173 18194984958403975442 508706 21 18408606976366878159 550186 7 17982163728323804372 550186 83 16516534261724712348 5895379 119 18187368783049944604 5951187 136 17772471192391452301 > 625.99 12.25 5.14 2.34 6.67 0.41 1.26 9.63 -2.49 1.96 -1.24 -3.87 0.89 3.53 > 1366.006 > 335.9 > 2 5 10 $$$$