24983205 -OEChem-04252411003D 49 51 0 0 0 0 0 0 0999 V2000 1.6782 -2.0216 0.3628 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -2.2913 -1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -3.1054 1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -1.5525 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 1.0340 1.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -3.9950 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 4.4815 -1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 -0.6073 3.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -2.4505 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -3.6350 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 -0.6441 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6275 -0.8877 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 0.4967 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 -1.8999 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 0.6535 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 -0.8548 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 -3.3666 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 1.4158 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 1.5297 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 1.7402 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0368 0.2322 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 0.9553 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -1.2226 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 2.7498 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 3.1854 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 2.2898 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 -0.2645 2.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 2.6920 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 5.3429 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -2.6940 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0835 -1.5637 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -3.9135 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -4.5092 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -1.4910 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 -2.7696 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 0.8388 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -1.8570 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 2.7463 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1082 0.0554 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 0.2955 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -2.2360 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 3.3899 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 2.6225 -3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6731 3.0391 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 2.4226 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 3.5223 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 6.3343 -0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3598 5.0203 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 5.4516 0.4432 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 9 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 5 18 1 0 0 0 0 5 27 1 0 0 0 0 6 17 2 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 27 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 37 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 24983205 > 1.4 > 2 61 66 50 8 12 20 55 35 80 9 44 43 13 28 19 14 57 65 21 16 48 74 64 7 53 15 6 29 75 41 39 56 76 73 79 49 22 67 42 47 10 51 59 34 1 70 4 33 58 37 26 69 45 72 5 54 27 60 11 38 40 24 71 18 77 23 62 17 81 32 30 63 31 78 36 3 68 46 52 25 > 37 1 1.2 10 0.06 11 -0.01 12 -0.17 13 0.03 14 0.42 15 -0.15 16 -0.15 17 0.66 18 0.08 19 -0.14 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.08 26 -0.15 27 0.71 28 0.14 29 0.28 3 -0.65 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 5 -0.23 6 -0.57 7 -0.36 8 -0.57 9 0.11 > 8 > 8 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 11 15 16 19 20 21 rings 6 13 18 22 24 25 26 rings 6 5 12 13 18 23 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017D36A500000002 > 75.0164 > 40.644 > 1100329 8 17762336212091877679 11221954 11 17903915561118078125 12156800 1 15815844298750120596 12539773 59 17630882914006119039 13583140 156 17970065552511707162 1361 2 18339912720053880797 13761468 95 18272379659345377508 14028597 1 16326003611336793587 14068700 675 17484794158577966583 14142880 1 18199191857184444643 14251751 93 18411128143971722142 14468879 13 18191580848676044529 14840074 17 18265065793200295049 15021287 119 18040426721189317844 17492 54 18048566460892565335 17974551 9 16954794021435598146 19930381 70 17764015875212501741 20642791 239 17906706427005406767 21796203 349 17610371554840228600 238 59 17906988717671657349 25019877 29 16986611993820913606 35225 105 17631999931809882143 469060 322 18119524598846849242 5081480 168 16984922861014579718 6287921 2 18126313928445205494 9981440 41 18122604081634047040 > 559.57 7.77 6.09 1.95 12.28 3.48 0.87 2.95 2.33 -1.85 -2.38 -2.52 -0.41 0.35 > 1188.276 > 312 > 2 5 10 $$$$