53315981 -OEChem-04262421503D 62 65 0 1 0 0 0 0 0999 V2000 4.4210 -0.0182 -2.5324 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 1.0483 -1.1784 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 2.0853 -2.8589 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 1.1651 -1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 1.2820 0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 1.5559 1.4037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.7808 1.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 0.0162 2.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -0.5655 0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2455 1.8853 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 0.8898 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 0.2334 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 2.5763 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -1.3299 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 2.2107 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 3.3506 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 1.1366 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -1.2730 3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -1.9679 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -1.3929 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 2.0481 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 2.0347 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -2.0135 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -2.6689 -2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4105 -2.0937 -2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 1.7094 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 1.6960 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 1.5334 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -2.7318 -2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -2.8213 1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -1.8923 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 1.1700 -1.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 1.3973 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -3.5083 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -2.5791 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -3.3872 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -1.0207 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 2.7062 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 3.5754 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 3.8794 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 3.5135 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 3.8156 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 0.7892 2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -1.8723 3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -1.1497 3.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 -1.9289 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -0.8906 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 2.1898 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 2.1630 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 -3.1655 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -2.1394 -2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 1.5878 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 1.5612 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.2767 -3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -2.9479 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -1.2633 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 0.6005 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0797 2.3742 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5109 1.3916 -2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -4.1408 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -2.4834 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 -3.9221 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 49 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 32 1 0 0 0 0 29 54 1 0 0 0 0 30 34 1 0 0 0 0 30 55 1 0 0 0 0 31 35 2 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 53315981 > 1 > 12 85 27 120 86 150 109 136 130 124 57 115 64 103 36 97 164 123 43 65 75 53 146 126 89 140 76 49 133 92 78 143 71 83 1 20 48 121 157 111 16 24 162 156 98 63 81 3 74 87 91 108 117 148 5 95 106 79 127 104 102 29 2 23 125 147 32 122 118 82 26 73 137 119 138 70 80 62 100 40 10 152 25 142 151 11 41 165 68 50 110 131 15 55 90 45 56 128 144 42 18 113 9 84 51 105 139 33 158 34 116 153 37 4 17 35 155 99 163 160 94 101 112 58 47 161 141 135 66 154 22 93 69 13 145 114 67 14 28 77 96 134 166 59 21 88 72 39 8 46 129 19 38 61 6 52 44 31 54 107 60 132 159 30 7 149 > 51 1 -0.34 10 -0.04 11 -0.12 12 0.55 13 0.51 14 -0.14 15 -0.14 16 0.14 17 0.71 18 0.51 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.28 34 -0.15 35 -0.15 36 -0.15 4 -0.43 43 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.52 60 0.15 61 0.15 62 0.15 7 -0.7 8 -0.82 9 0.53 > 9.4 > 7 1 5 acceptor 1 8 donor 4 6 7 8 12 cation 6 14 19 20 24 25 29 rings 6 15 21 22 26 27 28 rings 6 23 30 31 34 35 36 rings 6 6 7 9 10 11 12 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D898D0000000C > 101.5234 > 35.522 > 10190108 129 17976275831089128043 10369192 42 16951425371179189252 11285246 1 17624136405290381878 11513181 2 17554330220044442430 11578080 2 16878230787950548475 12156800 1 17704061894378448910 133893 2 17677032586804797994 14747281 78 15720491188709257062 15001296 14 18343864415887310566 15664445 248 17553177197740774737 21781051 124 18201430407894518431 22393880 68 18271804682776509108 3298306 158 18114197362205326808 340366 18 18268690746152162939 35225 105 17468800658103216854 392239 28 11023555632377588886 463206 1 18412822490836101130 474144 1 18337953394216570998 5081480 168 16951116258330690670 57527306 92 15020004189226916532 > 692.36 10.01 4.48 3.05 2.03 1.73 -0.76 -2.18 -6.14 -0.95 -0.34 -1.76 0.73 -4.16 > 1501.691 > 378.1 > 2 5 10 $$$$