11099946 -OEChem-05082407083D 45 46 0 1 0 0 0 0 0999 V2000 0.0880 0.0533 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 -0.3284 -1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 -1.2201 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.7829 -1.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 2.4829 -0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 2.3189 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9674 1.8390 -0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 -0.4601 2.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.6388 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0255 -2.8798 -1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -1.1599 2.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -0.4663 -1.1472 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0452 0.6181 -1.5078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0362 0.6334 -0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5952 1.7732 -0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2708 1.2362 1.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9030 0.9867 -0.2946 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2972 0.1572 0.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6535 -0.9128 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4916 -0.2763 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7463 -1.6528 -0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6819 -1.9322 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 0.0458 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -0.8161 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 0.2662 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7725 1.0478 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 2.4783 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.8268 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 1.5478 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 0.6191 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -1.4568 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 -0.7622 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 -2.1194 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 -1.4480 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 -2.4645 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 0.4877 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 0.7293 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 2.4528 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7991 3.2822 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 2.5992 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 1.3508 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 -0.9592 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -2.1792 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -3.5141 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -1.7580 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 11099946 > 0.8 > 1 32 44 37 9 64 42 17 49 43 53 6 22 45 50 38 61 36 54 24 2 62 15 28 13 34 30 65 29 41 19 11 59 27 4 12 66 33 20 52 14 56 46 21 35 67 40 18 16 63 58 47 7 23 25 48 55 57 26 60 3 31 51 8 39 10 5 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 15 16 18 19 rings 6 3 12 13 17 20 21 rings > 23 > 9 > 1 > 0 > 0 > 0 > 1 > 1 > 00A95F2A00000001 > 66.7082 > 106.714 > 11132069 177 18272937128424500831 11578080 2 18193818544139630661 12173636 292 17772761476778474113 12202030 40 15141260826755504685 12363563 72 16660362571538239934 12553582 1 18338531840638570295 12633257 1 18131074856785165169 12892183 10 18058990853626511970 13134695 92 17240477044236391780 13224815 77 18334018301971404612 13544653 18 16226045544882292760 13583140 156 17631145573042426322 13693222 15 17894638062323140685 13764800 53 16988571164885483297 14081887 123 17989209261089236443 14178342 30 18341050709628620210 14289901 80 18343027683175150546 14341114 328 18129951185881913720 14787075 74 17694782217491481340 16945 1 18122628249662974116 17349148 13 18260824946877213534 18981168 100 16558758857973088649 192875 21 18040987479522585951 19433438 48 18408037394662354499 19784866 34 12319453337945350166 19862831 5 9727345797222593336 200 152 18040707112895318655 20645477 70 16371000841156088778 20871999 31 8142082108817383426 21069387 34 16515675658806543287 23419403 2 17342907616532055641 23503958 25 16917074373317575896 23557571 272 17703520951288572669 23559900 14 17488203541987127701 25 1 12319457727333049854 27216 239 16630519631448356659 2838139 119 14907314495973341746 392239 28 18128805533705261898 5262128 65 7853268952516195114 7064713 232 18343302539470056115 7097593 13 18267305322435022394 7615 1 18334580156750610524 > 408.77 8.15 2.59 1.85 3.47 0.44 -0.6 0.78 -3.9 -1.84 0.44 0.49 -0.36 -1.76 > 838.129 > 229.8 > 2 5 10 $$$$