71490546 -OEChem-04262415023D 54 55 0 1 0 0 0 0 0999 V2000 -0.7567 0.9728 -1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 1.9275 0.6045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -0.5660 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -1.5558 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 0.8429 0.8261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 0.0554 -2.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 1.6807 0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -1.7972 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 4.4270 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -2.0537 2.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -3.2686 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.3807 -0.6875 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 0.8282 -0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2254 -0.3335 -0.7133 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5872 -0.4160 -0.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2059 2.1219 -0.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9629 0.7476 -0.2855 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1493 0.9334 -1.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2695 0.9556 0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4793 0.6144 -0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4141 -0.7047 0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1328 -0.8018 1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4448 3.2787 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 -2.1729 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -2.7261 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 1.8981 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -3.5070 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.5924 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 -0.2399 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 -0.7744 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 2.4215 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 1.4868 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 1.9585 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.2690 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 0.5462 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 -0.7998 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 -0.0360 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 3.0563 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 3.5038 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 -1.0572 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -2.9053 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 -2.5374 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -1.6488 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 0.2080 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6922 1.4623 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 -1.7387 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 5.1491 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 1.7843 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 2.8710 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7071 1.8484 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -2.9367 3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 -2.9984 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -3.6077 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -4.5016 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 23 1 0 0 0 0 9 47 1 0 0 0 0 10 24 1 0 0 0 0 10 51 1 0 0 0 0 11 25 2 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 71490546 > 1 > 1 53 9 27 14 37 31 40 42 58 56 33 68 13 25 3 67 22 63 34 64 26 62 38 49 12 41 52 36 54 43 55 10 30 45 60 57 24 44 29 46 66 5 51 16 39 6 11 23 32 35 59 19 2 4 61 28 18 48 21 7 17 8 15 65 50 20 47 69 > 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.3 16 0.28 17 0.56 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.57 26 0.28 27 0.06 3 -0.56 4 -0.68 40 0.37 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.56 51 0.4 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 9.4 > 20 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 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 13 14 15 16 19 rings 6 3 17 18 20 21 22 rings > 27 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 0442DBF200000001 > 73.8284 > 101.632 > 10366900 7 18189055459392668239 11370993 144 18410300177229538065 12107183 9 17913217451402068217 12236239 1 17060339655963671565 12363563 72 18269844116195174990 12553582 1 18121777223194261802 12596602 18 16845011341618708562 12633257 1 18261400009060305921 12788726 201 17831865650872023762 13140716 1 18055638317676519128 13402501 40 18187927334429249866 13533116 47 18339084891077450415 13544592 145 18187650150504578263 13583140 156 18339926034183070095 14251757 17 18187081711203138370 14790565 3 18051131699077809068 14866123 147 17475237898987668401 14955137 171 18339367491220035292 20028762 73 17841427347869644294 20600515 1 17458347463365640101 20645477 70 18343017762048954638 20693207 138 18188213083151764294 20832881 197 18119527639978963497 21033650 10 16661494987169252140 21279426 13 18191862328275147325 23526113 38 18335136501112668603 23558518 356 18050009896474593864 23559900 14 18114472171403570990 3421961 26 18342455886027046702 5104073 3 18411422774216905347 9709674 26 18334579074772376987 > 486.1 10.3 4.14 1.47 0.45 0.56 -0.35 -2.78 0.17 -4.75 -0.67 1.35 -0.87 2.41 > 988.7 > 276.4 > 2 5 10 $$$$