447545 -OEChem-05102404533D 81 87 0 1 0 0 0 0 0999 V2000 5.7812 -1.4270 2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 3.5022 1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 2.2325 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 -0.6908 -1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 5.8736 -2.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 6.1613 0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -2.8617 -1.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -1.0748 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -1.3956 -3.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 -1.5182 -2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0177 -4.3569 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2393 0.6059 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 2.9986 -2.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8575 -0.9418 0.9536 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8775 -0.0037 2.1731 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5385 3.7075 -1.2154 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1321 -1.2996 0.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6655 4.9693 -1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2136 2.7893 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7914 5.6526 0.1977 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4982 4.6463 1.3184 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1709 0.9481 0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1351 -0.1084 -0.6355 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2534 -2.7620 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5988 0.6793 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6121 -1.0197 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -0.3250 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -0.7624 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 5.2316 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 0.6891 2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -0.8031 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 1.2926 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -1.6287 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 2.0994 -2.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0605 2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -1.7080 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 -2.6869 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 -2.3217 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -3.9923 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 -3.2943 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 -1.0125 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -4.9488 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1489 -2.9291 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -4.6033 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 -0.6672 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6098 -1.6238 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0841 -3.9081 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 1.5356 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8093 0.4680 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 4.0394 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9989 -0.9634 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 4.7078 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 1.9877 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1169 6.5136 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 4.3106 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4968 0.8621 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 0.3612 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7309 -3.4200 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2991 -3.0802 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 3.6749 -3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -1.5164 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 5.4954 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 4.4909 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 6.1213 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 6.6627 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 2.0150 2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 5.4190 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.3251 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 1.5845 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 2.6464 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 -0.2864 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -5.9693 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -5.3831 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6094 -1.3397 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 -4.7377 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 -4.2969 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -3.4495 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -5.2979 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8651 2.4984 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 1.2465 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 1.6909 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 65 1 0 0 0 0 6 20 1 0 0 0 0 6 67 1 0 0 0 0 7 24 1 0 0 0 0 7 33 1 0 0 0 0 8 23 1 0 0 0 0 8 36 1 0 0 0 0 9 33 2 0 0 0 0 10 36 2 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 45 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 30 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 28 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 31 3 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 35 3 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 45 2 0 0 0 0 41 71 1 0 0 0 0 42 44 2 0 0 0 0 42 72 1 0 0 0 0 43 46 2 0 0 0 0 43 47 1 0 0 0 0 44 73 1 0 0 0 0 45 46 1 0 0 0 0 46 74 1 0 0 0 0 47 75 1 0 0 0 0 47 76 1 0 0 0 0 47 77 1 0 0 0 0 48 79 1 0 0 0 0 48 80 1 0 0 0 0 48 81 1 0 0 0 0 M END > 447545 > 1.2 > 1 45 21 31 35 55 30 49 28 20 50 38 25 19 41 17 7 33 54 43 46 26 47 6 36 51 12 9 40 29 37 22 56 4 8 52 59 15 57 60 34 32 5 11 23 18 10 53 3 14 58 44 48 42 39 13 2 16 27 24 > 56 1 -0.3 10 -0.57 11 -0.53 12 -0.36 13 -0.9 14 0.16 15 0.15 16 0.27 17 0.38 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.42 23 0.42 24 0.28 25 -0.14 26 -0.1 27 0.06 28 -0.29 3 -0.56 30 -0.1 31 -0.06 32 -0.09 33 0.87 34 0.27 35 -0.06 36 0.63 37 0.09 39 0.08 4 -0.43 41 -0.15 42 -0.15 43 -0.14 44 -0.15 45 0.08 46 -0.15 47 0.14 48 0.28 49 0.1 5 -0.68 6 -0.68 60 0.36 61 0.15 65 0.4 66 0.15 67 0.4 7 -0.43 71 0.15 72 0.15 73 0.15 74 0.15 78 0.45 8 -0.43 9 -0.57 > 10.6 > 17 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 acceptor 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 5 22 23 25 27 28 rings 5 4 7 17 24 33 rings 6 2 16 18 19 20 21 rings 6 37 38 39 40 42 44 rings 6 38 40 41 43 45 46 rings > 48 > 10 > 0 > 1 > 0 > 0 > 1 > 4 > 0006D43900000001 > 146.7304 > 86.356 > 10010297 198 17544479012988478271 10290309 65 17473259877918641209 10653451 467 18343295955960320397 11062273 23 18339635625431874937 11331351 85 18130510833195368979 11991303 11 18120373147241230804 12422481 6 17846491590873305150 12786520 15 17274820319789712844 14068700 675 18113336422999237164 15131766 46 15767778053500706058 15328829 1 17458635471430485902 15361156 5 18130496514185828510 15444296 121 18261684739822589411 21716022 299 17897742074180562564 25223398 141 18266173942529718492 4058900 60 17407119859929885816 4144715 1 18192427696094579523 504843 32 17975408010501242156 6058803 2 17408526594900651167 > 912.4 17.97 8.83 2.38 16.44 12.76 -0.35 -25.79 2.35 -9.52 -0.06 2.72 1.56 4.04 > 2009.421 > 487.9 > 2 5 10 $$$$