60167895 -OEChem-05012417203D 56 60 0 1 0 0 0 0 0999 V2000 -1.2458 1.8081 -2.2207 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 1.2204 -0.7731 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 3.1961 -1.6776 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -2.5088 1.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -0.2415 0.9012 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 0.4135 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.6018 -1.4067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -2.1910 2.2062 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0379 -1.6961 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -1.5201 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -3.4054 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -1.9079 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -0.4006 1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -2.5356 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 -0.8738 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 0.6597 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -0.7841 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 0.0554 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -2.0796 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 2.0405 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -3.2505 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 2.8260 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -1.2231 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.3109 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -3.5709 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -2.5558 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 2.5907 1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 4.1619 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 2.2708 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 3.9267 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 4.7123 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 1.0388 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 -1.2050 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 1.4407 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 -0.7026 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -1.4091 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -3.3651 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -4.2810 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -3.1907 3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -3.6896 3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 0.2635 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.5447 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 1.0616 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -2.7578 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -4.0751 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -0.4473 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -4.6067 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 1.9928 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 -2.7973 -3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 4.7944 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 4.3552 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 5.7524 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 1.7838 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -2.2641 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 2.4814 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6238 -1.3569 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 34 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 14 19 2 0 0 0 0 14 42 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 2 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > 60167895 > 0.8 > 1 119 151 145 44 159 99 111 98 4 69 141 54 131 146 75 137 158 116 17 45 132 7 55 78 74 109 64 103 39 135 129 91 57 19 95 154 114 93 10 49 73 134 71 51 72 58 66 102 148 142 92 20 130 105 68 26 121 32 152 47 153 85 140 77 123 136 144 124 96 46 120 28 94 14 143 138 80 29 89 27 157 128 43 48 38 108 84 83 133 110 61 65 125 31 149 70 155 52 156 87 107 90 67 97 36 126 82 21 53 34 81 150 112 113 11 79 13 118 101 127 40 41 33 22 160 122 106 24 50 163 86 16 6 25 12 56 2 76 23 35 117 59 30 42 37 88 63 60 147 18 162 3 62 100 139 8 161 9 104 15 5 115 > 47 1 -0.34 10 0.41 13 -0.15 14 -0.15 15 0.31 16 0.62 18 -0.15 19 -0.15 2 -0.34 21 -0.15 22 -0.14 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.16 35 0.16 37 0.4 4 -0.87 41 0.15 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 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 -0.62 8 0.51 9 -0.14 > 6 > 9 1 4 donor 1 7 acceptor 3 4 5 10 cation 3 5 6 16 cation 6 12 15 21 23 25 26 rings 6 20 22 27 28 30 31 rings 6 5 6 10 12 15 16 rings 6 7 24 32 33 34 35 rings 6 9 13 14 17 18 19 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 039616D700000001 > 118.5419 > 45.845 > 10190206 1 18260839220013205710 10871710 139 18261391092528571437 10940486 97 17620452633125970242 11049842 53 17481974645402556475 11115154 58 18199179763189561359 11445158 3 16693060767644113035 11477941 20 18201435943421391820 11578080 2 16843633503373085845 11607047 141 17623857130160463367 11607047 403 17411089174674297377 12293681 160 18187353380938785203 12788726 201 18268976627854847267 131258 43 17914056657730716092 13383668 90 17774739614139764318 13690498 29 17989487437430940982 13757389 114 18059857230361255749 13782708 43 17203324554998199998 13911987 19 17676480670443492307 13947930 73 15122933162048099334 14068700 675 18341322400722643405 14114211 80 17626960672604965281 14395042 70 16333879928665391841 14840074 17 17386588876651328652 14931854 50 18115571764456657255 14932702 115 17684884169501030549 14955137 171 18340771572032471547 151778 21 17475797550353686441 15183329 4 18040437660487332090 15419009 47 17981898445658448262 15705408 1 17763433490863993093 15876981 60 18412270566006005509 15968369 153 18195274258636967960 16991981 162 17987807284721365216 16994733 274 15792270632935258119 17492 54 17531791567409895415 19311894 1 18197498429184338152 19319366 153 17972890163153700600 20642791 239 18042105670743789143 20775438 99 16828380343449612407 21120745 212 18343865532795500545 21814621 53 17273969144077962586 22907989 373 18196349456517782229 3610482 184 18190769495474062284 4353968 344 18413670211124779830 437795 83 18193294090468453564 463206 1 18051969526531713367 469060 322 15213885807368904690 50677037 204 18188219783992277692 5252454 2 18120934997535325432 6371009 1 18186789285051547650 6700243 42 17558302992031746788 > 678.54 11.93 5.71 2.4 22.76 4.61 0.66 -3.22 -8.52 -7.74 1.39 -1.25 -1.18 -3.96 > 1521.289 > 358.8 > 2 5 10 $$$$