147523 -OEChem-03282410063D 31 31 0 1 0 0 0 0 0999 V2000 3.3598 2.6719 0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 2.6552 -1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 0.3626 2.1658 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -2.6607 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 -2.5454 0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 -1.7290 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 0.8273 0.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 0.5797 -1.6716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 1.1037 0.6806 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4611 -0.1531 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7895 -0.8600 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 2.2024 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 0.4746 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 0.1959 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 -2.1004 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -0.6563 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 0.7898 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 -0.8974 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3611 -0.2607 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 1.5219 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 0.1102 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.8713 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.1725 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -1.1629 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 0.8211 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -1.1440 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 1.4949 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 3.3943 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 -0.4085 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 -3.4548 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.7681 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 15 2 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 17 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 19 29 1 0 0 0 0 M END > 147523 > 0.8 > 1 27 78 57 66 50 62 77 74 17 64 47 2 56 4 54 70 67 39 14 36 83 45 20 75 30 43 53 33 81 24 40 52 12 72 71 18 32 3 79 55 76 69 60 61 80 11 82 63 58 16 44 26 73 29 65 42 68 59 49 8 37 51 21 23 15 25 28 35 6 48 22 46 10 13 41 5 9 7 38 19 31 34 > 25 1 -0.65 11 0.06 12 0.66 13 0.54 14 0.09 15 0.66 16 -0.15 17 0.16 18 0.08 19 0.16 2 -0.57 25 0.37 26 0.15 27 0.15 28 0.5 29 0.15 3 -0.57 30 0.5 31 0.45 4 -0.65 5 -0.57 6 -0.53 7 -0.73 8 -0.62 9 0.36 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 1 2 12 anion 3 4 5 15 anion 6 8 14 16 17 18 19 rings > 19 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0002404300000001 > 39.3312 > 55.941 > 10498660 4 12540708019378521927 11405975 8 18411699855600450737 12363563 72 18266464209262298718 12553582 1 18120950416652553586 13533116 47 18201441423994872779 13955234 65 18269838781877247176 14848160 33 18342174436477436990 15342816 4 18266466408549447894 15375462 189 17274822505927397097 15502722 9 18337673121814690372 1813 80 18058744485432754694 18186145 218 17967246494955244745 193927 3 18130510729953110518 20281475 54 18059852922108111707 20645477 70 18409728490801050843 20671657 53 18336827485666708370 20693207 138 18186526513961312455 21054139 6 17697869616267110524 23114952 82 18041287659271995836 23557571 272 17749667497551630709 23559900 14 18261101980852017257 23596394 208 18333456456272945500 23598288 3 17559970822253777593 312423 11 18271820011741674489 394222 165 15049452830070876010 4463277 69 18201716207064142670 474 4 8430015561042876590 5262128 65 18260268546659228445 5281201 14 18187081771670322941 6049 1 17604162496523532641 633830 44 18041267834187877173 9709674 26 18114461274965877027 > 345.83 9.59 2.73 1.42 4.63 0.01 0 6.08 -1.74 -4.74 -0.61 0.4 0.01 1.03 > 715.359 > 195.4 > 2 5 10 $$$$