9875011 -OEChem-05052418313D 70 73 0 1 0 0 0 0 0999 V2000 -2.0478 -2.8225 1.6640 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.4913 -0.5948 -1.1788 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.5724 -2.8194 -1.2424 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -1.7560 2.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 1.7438 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 0.5418 4.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 4.1934 2.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 1.5349 1.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8822 5.2406 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -2.4406 2.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 0.2473 -0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -2.5392 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -2.1182 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4307 -0.5838 0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 3.7464 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -4.4382 1.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 -0.5889 -0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 -2.1395 2.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 -0.0884 -2.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 -2.5161 -3.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 1.0879 -4.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -4.3989 -1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -2.3900 -2.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2897 0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 2.3928 -0.8426 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 -1.5456 -1.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 2.4224 -2.1649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 0.4456 3.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6400 3.7492 0.8748 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4088 0.5261 1.9311 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4852 3.9755 -0.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0700 -0.9748 3.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7361 2.2299 0.9042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0016 -0.8693 1.8380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5543 2.8290 0.2772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2465 -1.0872 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 1.6603 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -1.0998 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 2.9164 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -1.8826 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 1.4567 -1.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -2.3025 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 0.9953 -2.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 -2.1408 -2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 1.4915 -3.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 1.2270 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 4.2616 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 0.7327 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 3.9009 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -1.4209 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 1.8476 1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 -0.9356 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 3.0989 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.4847 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.7421 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 2.0294 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2456 1.9386 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 0.4472 5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 3.9926 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 1.4764 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 5.9141 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 -2.0114 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.0759 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 -1.4189 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 2.7844 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -2.7593 -2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 0.2623 -3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 -4.9097 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5267 0.2167 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -4.8375 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 1 18 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 2 19 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 3 23 2 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 6 58 1 0 0 0 0 7 29 1 0 0 0 0 7 59 1 0 0 0 0 8 30 1 0 0 0 0 8 60 1 0 0 0 0 9 31 1 0 0 0 0 9 61 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 14 38 2 0 0 0 0 15 39 2 0 0 0 0 16 68 1 0 0 0 0 17 69 1 0 0 0 0 20 44 2 0 0 0 0 21 45 2 0 0 0 0 22 70 1 0 0 0 0 24 34 1 0 0 0 0 24 38 1 0 0 0 0 24 40 1 0 0 0 0 25 35 1 0 0 0 0 25 39 1 0 0 0 0 25 41 1 0 0 0 0 26 38 1 0 0 0 0 26 44 1 0 0 0 0 26 64 1 0 0 0 0 27 39 1 0 0 0 0 27 45 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 31 35 1 0 0 0 0 31 49 1 0 0 0 0 32 36 1 0 0 0 0 32 50 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 40 42 2 0 0 0 0 40 62 1 0 0 0 0 41 43 2 0 0 0 0 41 63 1 0 0 0 0 42 44 1 0 0 0 0 42 66 1 0 0 0 0 43 45 1 0 0 0 0 43 67 1 0 0 0 0 M END > 9875011 > 1.8 > 1 32 84 72 9 106 95 77 5 4 86 100 50 82 14 63 96 16 49 70 3 53 109 107 40 17 88 102 80 62 90 6 55 79 34 89 92 2 91 11 67 108 97 39 60 73 30 46 66 87 24 105 52 104 15 98 94 22 26 10 41 101 7 83 74 78 65 25 68 51 81 103 27 56 8 93 59 57 23 69 18 64 44 31 45 19 35 47 75 37 61 85 12 20 54 21 76 99 38 28 48 58 71 13 36 42 43 33 29 > 58 1 1.51 10 -0.55 11 -0.55 12 -0.54 13 -0.54 14 -0.57 15 -0.57 16 -0.77 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 -0.57 22 -0.77 23 -0.7 24 -0.47 25 -0.47 26 -0.49 27 -0.49 28 0.28 29 0.28 3 1.51 30 0.28 31 0.28 32 0.28 33 0.28 34 0.58 35 0.58 36 0.28 37 0.28 38 0.69 39 0.69 4 -0.56 40 -0.04 41 -0.04 42 -0.14 43 -0.14 44 0.62 45 0.62 5 -0.56 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.15 63 0.15 64 0.37 65 0.37 66 0.15 67 0.15 68 0.5 69 0.5 7 -0.68 70 0.5 8 -0.68 9 -0.68 > 14 > 26 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 23 acceptor 1 26 donor 1 27 donor 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 5 4 28 30 32 34 rings 5 5 29 31 33 35 rings 6 24 26 38 40 42 44 rings 6 25 27 39 41 43 45 rings > 45 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0096AE4300000001 > 48.3212 > 132.049 > 12156800 1 14648755402193977314 15001296 14 18335710480785004733 15406563 42 18343013424379495866 161222 10 18261676956661184860 18603816 31 14503631781693315738 20600515 1 17826480483484480482 20764821 26 18262812889748917635 22121540 332 17844508089693734920 35225 105 17975383872705611659 463206 1 18334859480239005301 54131252 126 16692698350178337263 > 800.32 8.33 5.97 4.21 0.79 2.33 -0.38 -3.71 2.53 4.76 -0.19 -3.33 -0.73 -0.55 > 1646.547 > 461.3 > 2 5 10 $$$$