52907912 -OEChem-04262403003D 44 46 0 0 0 0 0 0 0999 V2000 -4.0867 -2.8699 0.0984 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 -3.0318 -0.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -3.5754 1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6751 3.6002 -0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 3.2414 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 -1.0630 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -1.1976 0.3452 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 1.4834 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 1.4476 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 1.1666 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -0.8498 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -0.3107 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 0.6064 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 1.1441 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 2.5997 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -3.2085 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 2.5934 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 3.6850 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 1.8923 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -0.2345 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -0.7263 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3485 -1.9181 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 0.0054 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -2.3785 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -0.4548 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6421 -1.6468 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6909 -0.9865 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 -1.4880 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -0.5531 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 -0.4423 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 0.8974 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 0.7504 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 1.3170 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 1.8049 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -3.0875 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -2.5776 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -4.2533 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 4.7512 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 1.7515 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -2.5006 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 0.9196 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 -3.3061 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 0.1104 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -2.0059 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 4 15 2 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 52907912 > 0.8 > 1 14 131 101 96 150 171 152 120 155 140 149 164 12 64 61 146 180 141 51 124 157 98 126 39 32 162 167 15 175 183 28 48 42 55 88 18 95 94 49 58 145 135 181 192 26 161 160 66 56 119 190 166 137 133 109 163 9 117 22 62 85 79 139 123 143 87 178 159 104 169 81 76 132 80 136 185 156 158 182 187 174 24 86 176 46 128 111 153 6 106 93 170 134 179 74 4 54 177 63 184 11 105 67 13 33 108 45 129 118 110 188 23 75 130 165 68 172 102 30 78 154 7 173 3 57 73 82 52 107 20 97 125 27 127 148 194 10 43 60 69 2 71 19 16 77 41 91 40 36 37 31 34 193 122 5 138 100 25 114 151 147 17 103 35 115 59 84 144 50 29 65 90 121 21 168 99 83 70 53 47 191 8 72 186 89 116 44 189 113 112 92 38 142 > 33 1 1.33 10 -0.49 11 0.36 12 0.36 13 0.3 14 0.3 15 0.72 16 0.11 17 0.14 18 -0.01 19 0.54 2 -0.65 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.28 6 -0.57 7 -0.85 8 -0.66 9 -0.57 > 7.2 > 8 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 5 5 9 17 18 19 rings 6 21 22 23 24 25 26 rings 6 7 8 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03274F8800000001 > 57.8823 > 40.615 > 10483366 6 18338218385952318671 10622 236 17269178859215082383 10693767 8 17767669922331303487 10940486 97 18188779331551132356 11014199 57 18125434465362368118 11056379 131 18051135796402613620 11186622 123 18189895314842393546 11315621 246 18265344906772999870 12107183 9 18270134482661101721 12990986 174 18409732867499182934 13989917 61 17761775469995317835 14114206 34 17312818269013707481 14117953 113 18342740694072381455 14168556 18 18339921636938555192 14429380 30 18336267950212794138 14461889 52 18271511024148718082 14659021 117 18334007302607860056 14844126 61 18263649476369067889 14866123 147 18412268303555096705 14950920 106 16415196831636388251 152267 14 18269832180539283055 15250474 111 18043805386776867082 15352361 1 18411136956590277938 15728490 83 18261121746382074931 15803439 3 17392166579138402941 15927050 60 17405144029150975285 16110190 28 18342184366330711113 16120349 21 18341344327379859739 17138139 8 17749103405374188922 17492 89 18194682807428334579 18608769 82 18341891867275387786 20775530 9 18341889753149489891 23379529 103 18338518646150948563 23428019 142 17385726902189465842 23559900 14 18411127061128968937 3383291 50 18337393747678134267 4073 2 18268429041194395200 4280585 95 18334849511556484504 437795 96 18057048995369429070 445580 160 18269841917878840238 4616759 239 17916009171796906632 463206 1 18408610248936740219 56633871 153 18340780325011998195 6431902 208 18411415129112158798 7970288 3 18339078306028149943 9709674 26 18118121600867266729 > 489.65 14.24 4.98 0.94 18.24 0.75 0.13 -13.26 -0.07 -5.73 -0.55 -0.49 -0.39 0.9 > 1027.492 > 276.7 > 2 5 10 $$$$