70679172 -OEChem-05092412173D 78 80 0 1 0 0 0 0 0999 V2000 -0.4718 0.9838 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -0.4552 -0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 0.3983 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8212 1.5711 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -0.1490 -0.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 -1.9869 -0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 0.6129 -2.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0621 2.0037 2.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 1.5355 1.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7087 1.1462 1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 3.4490 1.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0154 -1.0850 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 4.3153 -1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 -0.5193 -3.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -2.9715 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -3.1323 0.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -2.7136 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -1.0676 1.5718 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.2724 0.3879 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0058 -1.3735 -0.2322 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3755 -1.1892 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9983 -0.3336 0.2769 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7152 1.1953 0.8936 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1765 0.4917 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4263 -0.2464 0.4197 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5292 1.4181 -1.2433 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1210 0.8083 0.4376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6915 2.3409 -0.8540 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5529 0.7512 0.7241 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3131 0.9293 1.3896 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5983 1.2155 0.6136 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0825 2.6697 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7805 0.2208 -0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5148 0.1883 -1.3972 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1636 3.2198 -2.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 -0.8456 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -3.3944 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -2.4445 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -4.7757 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 -3.0539 2.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 0.5365 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -1.2577 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -1.5501 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -0.5185 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 0.9955 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 1.1133 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 -0.9061 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 1.9952 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 1.7833 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 2.9896 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4699 0.1975 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 0.0233 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 2.2389 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 2.9371 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 2.9145 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 0.4941 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -3.1464 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 1.1792 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 -0.6021 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 -1.6663 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 2.6742 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 3.6244 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 1.1975 -3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -1.8551 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 -0.8304 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 2.8185 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0634 1.8166 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5116 1.3220 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 4.3826 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3032 -1.6561 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -4.7547 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 -5.1591 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -5.4380 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 4.8633 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7203 -1.1885 -4.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -3.0011 3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -4.1007 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 -2.5191 3.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 27 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 63 1 0 0 0 0 8 30 1 0 0 0 0 8 66 1 0 0 0 0 9 29 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 68 1 0 0 0 0 11 32 1 0 0 0 0 11 69 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 74 1 0 0 0 0 14 36 1 0 0 0 0 14 75 1 0 0 0 0 15 37 2 0 0 0 0 16 38 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 57 1 0 0 0 0 18 25 1 0 0 0 0 18 38 1 0 0 0 0 18 59 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 32 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 35 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 58 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 70679172 > 1.2 > 1 11 21 23 6 7 17 12 10 26 4 25 9 8 15 28 14 24 27 19 16 29 13 18 20 5 3 22 2 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.3 21 0.28 22 0.56 23 0.28 24 0.28 25 0.3 26 0.28 27 0.56 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 57 0.37 59 0.37 6 -0.68 60 0.4 63 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 74 0.4 75 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 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 1 19 20 21 22 23 rings 6 4 24 25 26 28 29 rings 6 5 27 30 31 33 34 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 04367A8400000001 > 104.3668 > 152.477 > 10290309 65 18262805043355689147 105312 117 18408878525436973447 10864689 126 18341334379581493564 13782708 43 18263372553952332258 14202776 33 17822866380279613071 14747281 78 17911808964465110605 14856354 85 17313391161948307515 14955137 171 18339931531572625096 15183329 4 15913330191346587732 21033648 29 18410291389251807556 23522609 53 16516268265920724468 23569914 152 16764226584499893180 23569943 247 16915674583462747806 249057 25 16588307237106803734 4058900 60 18118967984307740705 508706 21 18339641260545336727 > 719.31 18.1 4.53 2.33 20.81 1.96 0.73 -8.44 0.07 -8.71 0.55 0.67 0.13 4.78 > 1479.164 > 403.2 > 2 5 10 $$$$