68353067 -OEChem-04262404273D 46 48 0 0 0 0 0 0 0999 V2000 3.3607 1.4192 -0.7268 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 0.7468 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 3.5074 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 -0.5186 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -1.3410 0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 -4.2922 -1.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 1.4080 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 0.6824 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 1.4257 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.7242 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 0.0223 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -0.9111 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 -2.0744 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 2.7934 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 2.8109 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -3.5401 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 3.4948 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 0.0041 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -0.2294 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 -2.1391 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 -1.4524 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3239 -2.3963 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 -5.6880 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 0.6231 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 4.9206 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -0.3573 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 -1.6492 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -1.9855 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 3.3877 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 -3.9584 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -3.6126 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 4.5695 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -1.8509 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 0.5028 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -2.8836 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7901 -4.2374 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2104 -1.6671 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -3.3421 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0537 -6.2278 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3292 -6.1741 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0549 -5.7839 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 1.6886 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 0.0737 3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 5.3114 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 5.1831 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 5.3954 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 68353067 > 0.8 > 1 30 61 57 40 87 168 12 120 80 162 10 128 101 37 149 160 76 167 159 130 52 18 19 154 24 142 35 96 93 78 7 100 39 129 141 3 79 156 9 115 97 126 33 112 22 151 51 60 102 21 72 31 58 73 42 163 98 27 45 6 95 158 46 77 34 50 55 85 88 36 69 147 136 155 43 145 110 16 166 134 62 139 59 11 114 146 106 144 152 86 123 148 111 140 161 20 71 89 165 47 113 25 157 63 28 56 65 23 83 127 119 108 82 133 44 75 48 70 92 131 84 91 132 8 137 54 81 74 138 122 49 66 17 150 94 118 117 29 107 13 67 135 15 90 109 103 2 153 124 104 41 116 125 26 53 105 68 5 32 64 164 121 38 4 143 14 99 > 36 1 -0.08 10 -0.15 11 0.04 12 0.23 13 0.37 14 -0.15 15 0.08 16 0.27 17 -0.15 18 0.18 19 -0.15 2 -0.16 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 -0.3 25 0.28 26 0.15 29 0.15 3 -0.36 32 0.15 33 0.4 34 0.15 35 0.15 36 0.36 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 5 -0.87 6 -0.9 7 0.05 8 0.33 9 0.08 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 1 4 8 11 12 rings 6 11 12 19 20 21 22 rings 6 7 9 10 14 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0412FC2B00000001 > 73.5642 > 50.821 > 10448021 39 17765988781520513391 10483366 6 18337935811500994453 10616163 171 18190746332340868706 10622 236 17912921983580831847 10928967 22 18337690658208773786 11014199 57 18267304407564998155 11069576 57 17405136821963328679 11227688 84 17756734161509056298 11315621 246 18339656559651180510 11552529 35 18272092686193064000 12107183 9 18269289022781618315 13009979 54 17914910952648681451 13103583 49 18129679542069552120 13911987 19 17248945663009037276 14117953 113 18342178860863678839 14429380 30 18264489662351692186 14659021 117 18261386784628972954 14844126 61 18262520286438142209 15196674 1 18116157671553334008 15250474 111 18188762835087734490 15803439 3 17537122915020592221 19141452 34 18341059544793079841 20621476 51 18412262856571532267 20775530 9 18265897045745740867 21065198 57 18263083215460448104 21133410 171 17540761361674020386 23379529 103 18269847423921580878 23559900 14 18191863428071721808 23598288 3 18261404294968109925 25019877 29 17974572386571354973 3246872 21 18338231669496146994 3383291 50 18267012857053583329 397830 11 18200858627519927058 4017518 198 17834671600103590879 4073 2 17750530473046530960 4214541 1 18044098952017878580 463206 1 18189341345153781259 484985 159 18336816512147015599 5104073 3 18189055288248741448 559249 180 17825951420907810240 56633871 153 18340498832612968075 7970288 3 18267301126089074183 9709674 26 18049444743112674844 > 491.66 11.98 6.76 1.13 14.04 3.79 -0.47 12.31 -0.26 -12.83 3.04 -1.11 0.37 -2.16 > 1037.415 > 278.3 > 2 5 10 $$$$