60410896 -OEChem-05032422003D 53 55 0 0 0 0 0 0 0999 V2000 0.3380 -2.4219 1.4809 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 2.0923 -2.6427 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 0.0734 1.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 1.6505 2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.6288 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 -1.2465 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 1.2385 -0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -2.4225 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 -2.4166 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -2.4136 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 0.9954 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 1.3576 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -0.0809 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 1.6066 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 1.5989 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 1.8056 -2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 1.6250 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 1.5959 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 1.6323 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 1.6217 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 1.6036 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -2.4097 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.3976 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 -2.4124 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -2.3883 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 -2.4029 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -2.3907 -1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.6604 3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 1.6170 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 -1.5474 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3681 -3.3146 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8478 -3.2875 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 -2.4781 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -1.5120 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -3.3046 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 1.8914 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 0.6447 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 -1.2913 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 1.9734 -3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.6357 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 1.5523 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 1.5866 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 -2.3930 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -2.4195 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -2.3771 -3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 -2.4025 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -2.3816 -2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 2.5694 3.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 0.7483 3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6727 4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 1.6255 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 2.5188 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 0.6988 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 20 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 9 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 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 60410896 > 1.2 > 3 85 125 182 23 84 27 163 93 6 134 143 140 148 199 99 142 4 171 181 15 158 100 119 40 189 126 211 11 13 30 130 5 188 104 111 172 72 209 214 109 175 138 45 149 9 201 195 77 161 200 103 114 98 220 135 81 12 39 63 67 90 44 34 157 217 136 150 102 43 173 153 1 141 219 170 113 76 207 91 108 124 160 145 96 107 174 117 73 156 10 78 165 29 164 198 21 216 223 185 208 193 2 213 105 122 49 152 17 58 53 48 7 177 180 18 22 204 144 197 94 79 215 190 33 167 50 112 20 131 147 129 168 110 137 59 41 183 155 25 36 120 57 194 192 154 60 212 101 47 42 146 70 24 19 186 65 132 89 178 225 179 184 69 203 121 82 166 95 221 37 205 123 71 128 35 66 55 31 139 54 191 187 26 118 51 116 88 218 222 176 210 151 46 75 32 196 202 8 97 159 52 68 115 169 87 133 74 64 206 106 83 127 28 16 224 80 38 14 162 92 86 61 62 56 > 38 1 -0.33 10 0.23 11 0.24 12 0.05 13 0.57 14 0.05 15 0.33 16 -0.11 17 -0.15 18 -0.15 19 0.08 2 -0.08 20 0.08 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.57 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.73 7 -0.57 9 0.3 > 11 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 7 12 15 16 rings 6 14 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0399CC1000000003 > 78.3567 > 40.602 > 12422481 6 18338498825404411882 13149001 5 18266172829595118486 13165054 49 11975114733258167808 13402501 40 18408887347215480758 13583140 156 17632576093700254201 13615921 28 17845095069572394017 13617811 41 17386286459967971581 14040221 97 18337680840941936980 14251757 17 18262521377296368922 144659 39 18118091828344037784 14659021 117 16613088764571965982 17093844 170 18261396675664134052 20600515 1 17618483403805446602 20691752 17 17821734957208649843 20764821 26 18040985225044765079 20905425 154 18335982059824963222 21421861 104 17560530486457165368 22182313 1 18114457877820728317 23419403 2 18342188738976872166 238918 7 18267582592860374338 3052486 1 17530963566413539430 35225 105 16832570474961490025 4093350 32 17917429779406217031 469060 322 17029712656456001883 508706 21 18186515510497751855 5265222 85 17979081806164065564 59755656 215 18408322193985885356 6823239 73 18114460050916047565 > 576.94 8.62 4.18 2.74 4.19 2.15 0.97 -0.02 -0.16 -1.42 -0.49 -0.63 -1.02 3.56 > 1193.181 > 332.9 > 2 5 10 $$$$