4037244 -OEChem-05072407453D 53 55 0 0 0 0 0 0 0999 V2000 3.0596 -1.6301 -0.2260 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -1.8779 -1.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -2.1820 0.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 3.9697 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -2.0483 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 1.9938 -0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -2.3650 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -3.0430 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -2.3757 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -3.0622 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -3.3535 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 0.1176 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 0.8507 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 0.7349 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 2.1150 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 2.2309 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 0.2045 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 2.8630 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 2.7749 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 2.5171 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 1.4735 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 1.3081 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 0.6838 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 -0.4580 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 0.3387 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -0.2855 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 -1.4948 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.6034 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -3.3388 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -4.0348 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -2.7634 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.3683 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -2.6441 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 -3.8163 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -2.0901 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -4.3800 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -3.2835 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 0.1733 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 2.8282 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1662 0.9514 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 -0.3190 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 -0.4843 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 3.9387 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 1.0445 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 2.9179 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 3.3695 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 1.9222 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 0.8084 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 0.2147 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -0.8997 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0503 -2.3523 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 -1.8771 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1836 -1.0714 0.3285 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 5 1 0 0 0 0 1 12 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 4037244 > 0.8 > 1 164 127 9 196 195 35 34 145 25 98 88 120 200 8 110 136 106 49 206 116 162 158 18 208 56 95 167 124 109 132 99 44 149 83 55 113 198 100 122 161 142 53 112 184 205 2 175 185 202 213 30 73 178 105 188 144 24 181 20 102 173 79 26 194 97 146 45 190 134 121 86 60 119 94 151 140 214 212 159 84 4 76 156 85 126 123 93 143 65 3 117 166 203 193 168 201 7 148 207 70 115 59 155 174 33 150 81 58 182 129 169 19 176 108 92 57 160 154 23 36 165 66 91 131 87 22 209 180 133 28 42 130 187 192 139 204 71 125 103 78 39 101 157 89 10 111 5 82 137 67 152 135 172 51 141 43 6 17 16 41 63 69 104 163 96 211 114 61 170 32 191 38 31 183 138 40 46 72 54 77 37 177 14 68 90 107 52 29 118 75 186 179 197 153 147 47 171 12 15 199 21 128 80 50 74 11 189 210 62 27 64 48 13 > 32 1 1.45 12 -0.01 13 -0.14 14 -0.15 15 0.09 16 -0.15 17 0.14 18 -0.15 19 0.54 2 -0.65 20 0.44 21 -0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 3 -0.65 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.85 50 0.15 6 -0.73 7 0.36 8 0.36 > 7.2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 12 13 14 15 16 18 rings 6 21 22 23 24 25 26 rings 6 5 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003D9A7C00000001 > 58.6668 > 35.54 > 10675989 125 15884595193520895148 108634 29 18335147487866313018 10864689 126 18263930947562682671 11513181 2 17988088922933506087 11578080 2 17129563907843022906 12553582 1 17834673794979415813 12978246 48 18411696621273584521 13122387 1 18410853235567237133 13140716 1 18050282862772938072 13402501 40 18334295383629146659 1361 2 18339082691859055331 14725015 67 18262230015563373651 14765038 42 18200326505655021209 14790565 3 17181942580054040364 19591789 44 18337388249355285756 19930381 70 18409451350010610331 20028762 73 18272650194486536535 20764821 26 18193279821605244967 21133410 90 17201084948469541843 21197605 99 18195250138090233347 21673915 165 18413106156367587913 22113638 7 18265892634655825029 338550 245 18190462860098902957 373842 8 17904206180793163163 392239 28 18408605855533615859 463206 1 18267583683982209153 508706 21 17894352168531730427 5309563 4 18408887322031343373 6287921 2 18059576832920449431 > 531.93 10.98 4.76 1.22 8.61 0.41 -0.03 -0.46 2.19 -1.76 -0.67 0.42 0.54 0.52 > 1112.61 > 302 > 2 5 10 $$$$