69226318 -OEChem-04252421063D 55 56 0 0 0 0 0 0 0999 V2000 6.2294 0.7273 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 3.1734 -0.4559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 -4.5352 0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 2.5210 1.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 2.5579 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -3.4562 -0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1026 -1.5887 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -2.2435 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -0.3210 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 -0.3766 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 0.9064 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 0.7952 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -4.6981 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 -3.4988 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 2.0225 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 2.0782 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 -2.1880 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -0.9111 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 -2.1442 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 0.2376 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -0.8923 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7711 1.4053 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 1.4240 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4170 0.2753 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8304 -0.5662 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 4.3859 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 2.4176 1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9451 2.4922 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 -1.3690 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -2.2947 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -1.5365 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -2.5078 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 -1.3592 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 0.9603 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -4.8537 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -5.5580 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -4.6203 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 2.9946 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.3028 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -3.0567 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 0.1892 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 -1.7786 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3404 0.2163 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 -0.4324 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3896 -1.2188 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 -1.0169 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 5.1987 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 4.5945 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 4.3930 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 3.3977 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 2.2065 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7014 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7610 2.2950 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6484 1.7779 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4141 3.4797 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 14 2 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 3 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 24 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 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 69226318 > 1 > 3 51 73 206 81 11 203 168 121 148 27 1 100 47 13 76 131 39 156 41 109 99 56 215 174 189 177 22 14 62 196 85 90 180 191 169 63 117 198 46 197 202 78 53 209 137 212 66 18 187 205 48 36 32 93 179 175 147 114 183 64 97 61 200 65 146 24 88 127 8 192 149 152 125 122 195 12 213 19 26 193 108 43 92 173 28 25 162 138 15 139 171 129 103 50 87 75 184 204 91 155 111 6 17 172 79 118 132 167 58 201 20 115 142 98 57 23 52 34 42 113 144 120 158 194 7 210 54 16 84 128 77 123 29 102 38 207 49 59 44 164 143 60 107 153 71 163 211 31 72 45 161 96 181 182 150 188 9 178 68 145 30 151 70 141 165 89 21 104 37 186 35 86 83 124 110 157 119 105 130 170 80 166 67 40 69 140 154 126 208 190 136 5 94 95 106 2 116 82 74 159 199 33 133 112 134 214 55 135 4 10 160 176 101 185 > 36 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 0.3 14 0.62 15 0.08 16 -0.15 17 -0.14 18 0.03 19 -0.18 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 3 -0.57 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.66 7 0.14 8 0.3 9 -0.14 > 10 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 18 20 21 22 23 24 rings 6 9 10 11 12 15 16 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 04204F4E00000003 > 114.3736 > 35.533 > 10483366 6 18267877082247784430 10937287 8 18410008883430470762 11273773 38 18408885118454534308 12107183 9 18262503867633004282 12788726 201 17560239103328565737 13590594 115 17401776215680174474 13944108 23 18265330595251385812 14117953 113 18337667508329669956 14251757 5 18196374951021716416 14251764 75 18411425007753146009 14289585 56 17894630319135838948 14790565 3 18337391646874896660 14931854 50 18130223749039206061 14932702 115 17984712365874797040 15052358 14 18340502110100276510 15183329 4 18412831261903266974 15198563 99 17765429134238876111 15274700 147 16093781244617774365 15320467 1 18338234856055555269 16087824 20 18336827473415147028 16993438 75 18190185778810972299 20028762 73 18272652303990471556 20775438 99 16260628792937888839 23559900 14 18130495427354257937 245318 6 18041573536389523964 2838139 119 18409726300436574518 474 4 18338230441403947739 6328613 192 18261962959467147916 6371009 1 18340476786276533088 7288768 16 18113336414584084059 9981440 41 18409728495434180907 > 541.9 15.96 5.89 0.96 0.97 3.44 0.19 -15 -4.97 -1.67 -0.03 0.71 -0.46 -0.41 > 1129.526 > 309.2 > 2 5 10 $$$$