53262917 -OEChem-04252400493D 48 52 0 1 0 0 0 0 0999 V2000 -4.8644 -0.9916 -1.4339 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 2.2218 1.7292 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 -2.1555 -1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2160 -0.7569 -1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 0.0050 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 -1.2389 -1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 0.4062 -1.6672 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3284 0.4941 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 0.4903 0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5534 1.7293 -1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 2.6746 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2638 1.7195 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 0.4237 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 2.0035 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -0.6133 -1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 0.9605 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.0498 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -0.3376 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 1.2201 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 -0.4029 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 -1.7392 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 2.1997 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 -0.4454 2.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9868 -1.7818 2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0159 -1.1348 3.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.9355 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -0.5440 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -0.7779 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 -1.6790 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7833 -1.4343 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6776 -0.4009 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 1.6642 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 2.1015 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 3.3159 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 3.2936 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 3.0268 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -1.6139 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -1.1505 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 0.1341 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -2.2824 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 2.8840 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8017 0.0566 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 -2.3252 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 -1.1698 4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.9828 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 -2.4217 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6918 -1.9469 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3895 0.1318 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 27 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 8 26 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 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 16 2 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 30 31 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M END > 53262917 > 0.8 > 1 133 97 125 157 143 117 7 72 70 162 150 95 135 50 75 10 61 71 171 43 145 103 74 147 87 13 167 159 155 104 76 107 9 129 153 94 57 99 80 19 108 132 122 105 96 46 54 176 156 109 83 175 59 92 2 106 144 124 148 120 170 37 78 33 60 91 141 160 100 31 20 169 116 48 113 177 123 154 63 101 28 42 66 45 163 16 128 168 158 41 68 164 131 173 166 165 121 47 27 161 130 142 152 81 136 134 55 49 93 77 178 79 44 118 3 139 140 126 137 22 102 98 110 179 64 114 53 86 90 151 56 174 111 82 11 85 52 84 65 119 12 146 127 4 67 6 62 23 89 73 24 5 25 112 35 21 69 58 88 38 26 51 115 40 39 138 34 14 32 15 36 172 8 29 30 17 18 149 > 44 1 1.45 10 0.36 11 0.14 12 -0.14 13 0.2 14 -0.15 15 -0.15 16 0.05 17 -0.01 18 -0.15 19 0.17 2 -0.08 20 -0.15 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.44 27 0.71 28 0.05 29 -0.15 3 -0.65 30 -0.15 31 -0.01 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.28 6 -0.57 7 -0.69 8 -0.57 9 -0.49 > 6.6 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 2 8 19 22 26 rings 5 5 28 29 30 31 rings 5 7 10 11 12 13 rings 6 12 13 14 15 16 18 rings 6 17 20 21 23 24 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032CBA4500000001 > 70.5215 > 50.852 > 10 15 12823298996217254830 11315621 246 16515687775162597091 11477941 20 14201113531333626591 12082328 90 17748827389427413862 12107183 9 17489597761464941907 12760667 363 18343301474460513338 12895837 130 13118267154419092935 13631057 29 16877946074774205995 13673619 4 18410854361265952252 13685833 64 18060695092470466348 13690498 29 15864352488968919139 13782708 43 18411132559176743626 14040221 310 13840557305812491969 14767858 380 13551191117232928426 14856354 85 17240767285410385359 14950920 106 16773228625798843849 15021287 119 17847066596552020088 15064986 266 18339371764954977512 15183329 4 18411972538868738142 15352257 5 18186805764398197874 15361156 5 18336264668640950231 15444296 121 17603588496358257021 15669420 48 9007052432212874705 1577012 14 13695580053934812888 15799311 1 18130515239636720564 16112460 7 17345748724349745698 17780758 139 16630525146255033759 18608769 82 18259708921353288490 18927931 339 18187361047955957471 21130935 74 17417521527817731166 21150785 3 14707211024153071744 21267235 1 18343575257077288468 21682296 61 18273210910924926077 21792961 116 18410014291854372170 22149856 69 16702025241586871658 22288116 15 15719684220510543138 2260408 40 15913337871017333628 23522609 53 17630064864492192712 23559900 14 17749948989734785925 23569943 247 18201995482992068510 3004659 81 18340195320686387092 3383291 50 18342733027466762266 3504750 166 16343410800233386965 4107672 100 16298382466076127935 445580 160 17749393684448436363 44802255 64 15285624475428831615 44880168 125 17897460595220393851 4938544 92 13254793521054311273 5104073 3 16988559164625545912 5109719 28 18269825571645022088 54039377 194 15285655326041139401 5470011 282 17895202095874566942 54728670 133 17487909903642832840 58083652 198 16988265531055811304 999808 66 18410015425092579722 > 607.24 23 2.41 2.22 48.72 0.8 0.84 -13.69 -1.16 -2.05 0.48 -3.86 -0.73 3.62 > 1323.229 > 331.9 > 2 5 10 $$$$