44039354 -OEChem-04262402453D 59 61 0 0 0 0 0 0 0999 V2000 -6.4598 -0.3478 0.3784 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -2.5529 -1.9453 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -0.7852 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 -0.7287 -2.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -0.9990 2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -0.7215 1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 3.0404 -1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3861 1.1220 -0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 -1.6424 -0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 -1.6147 0.4424 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 1.6375 0.9334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -1.0177 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -0.8623 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 -0.8323 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -0.9700 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -0.9100 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -1.0476 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -1.1017 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 -1.9861 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -1.7912 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -1.8680 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 0.9352 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.9944 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3062 -2.5145 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 1.2328 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 2.3799 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 1.9604 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6163 2.6975 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3952 2.7313 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 2.3120 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -2.0153 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 0.5874 -2.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 0.2538 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 3.4244 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 -0.8458 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 -1.1367 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0966 -2.6722 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 -1.7073 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -1.9680 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1195 0.6353 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 1.8513 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 -2.8698 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 1.6907 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 2.4088 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.6693 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 3.0186 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 2.2815 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -2.6482 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 -2.5449 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3032 -1.7887 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 1.0786 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 1.1835 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.5068 -3.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 0.8985 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 0.7515 3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 0.0659 3.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 2.5995 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 3.6620 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 4.3319 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 33 1 0 0 0 0 6 18 2 0 0 0 0 7 28 1 0 0 0 0 7 34 1 0 0 0 0 8 25 2 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 39 1 0 0 0 0 10 19 1 0 0 0 0 10 21 2 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 11 43 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 42 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 44039354 > 1.2 > 1 27 76 51 53 68 79 42 33 62 66 46 19 80 47 58 15 55 14 75 5 29 65 83 13 67 37 31 9 71 12 84 78 56 45 77 36 23 39 64 54 72 57 73 20 69 10 43 81 4 22 50 70 49 8 35 2 32 48 74 38 6 82 11 3 21 44 30 34 59 61 17 18 7 60 85 52 16 26 24 63 41 40 28 25 > 43 1 -0.46 10 -0.57 11 -0.55 12 0.09 13 0.08 14 0.08 15 0.08 16 -0.15 17 -0.15 18 0.54 19 0.05 2 -0.08 20 0.41 21 0.44 22 0.29 23 0.12 24 -0.11 25 0.57 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 33 0.28 34 0.28 35 0.15 36 0.15 39 0.37 4 -0.36 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.36 8 -0.57 9 -0.49 > 13 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 10 19 21 24 rings 6 12 13 14 15 16 17 rings 6 23 26 27 28 29 30 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 029FFCBA00000001 > 123.8021 > 55.834 > 10369192 42 16843586413947726144 1100329 8 18411704283637827801 11513181 2 17915181440650559038 11578080 2 17060058193897931240 12107698 1 18334579071120903835 12166972 35 17676204650538932126 12422481 6 18201431514840474625 13140716 1 18410574015923247129 13782708 43 17489304119115290606 14705955 166 16700902561718857969 14910302 57 17916030062143774422 15001296 14 18338240487374494985 17349148 13 17603581885954824882 1813 80 18341608273804205479 18336668 15 18260553316244964677 20691752 17 17676761076020552653 21033648 29 17561358461989679819 21421861 104 18265895937359075001 23557571 272 18272090483223325062 23559900 14 17988936556230009548 3052486 1 18410291398073895766 460360 51 17968641818097307677 469060 322 18114185203010357099 57527293 21 17987494036262458938 > 657.24 13.22 3.7 2.19 1.91 2.21 0.02 -6.58 -2.22 0.85 0.98 -2.92 -0.13 -1.08 > 1368.53 > 377.6 > 2 5 10 $$$$