54639620 -OEChem-05062405143D 64 67 0 1 0 0 0 0 0999 V2000 -5.3931 -2.8536 -1.7242 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 -3.1198 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -4.6728 2.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 -1.2231 1.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -0.4879 0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 -2.1699 -0.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 -0.3777 -0.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -1.8131 -0.4993 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -3.2503 0.5042 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5349 -1.9741 -0.1111 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1650 -3.0774 -0.7434 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2935 -1.5506 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -2.0710 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -3.4813 1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -2.7369 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 -1.3844 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 -1.3966 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1462 1.0118 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.7385 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 -1.2902 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 2.1005 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 2.0509 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4183 3.0874 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 2.7750 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 2.7254 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 3.7877 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5236 -1.8330 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 -0.2285 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 5.1821 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 3.0688 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7915 -1.3143 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 0.2904 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 -0.2526 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 5.8576 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 3.7443 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 5.1387 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -4.1398 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -1.1481 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -4.0736 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -0.8113 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -1.7771 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1803 -2.7771 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -3.4765 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -3.5856 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9591 -2.6614 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -2.8875 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -0.6094 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -4.7984 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 1.4739 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 1.0741 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -2.5853 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 1.8611 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 1.7730 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 3.0492 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 2.9606 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 0.2460 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 5.7579 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.9831 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -1.7372 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 1.1177 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9272 0.1514 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 6.9433 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 3.1842 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 5.6645 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 54639620 > 1.2 > 2 80 20 49 64 21 10 12 42 103 95 82 90 97 1 36 45 47 67 8 124 126 28 19 58 30 31 39 26 73 94 121 77 92 68 91 107 108 46 38 29 5 102 114 113 34 117 127 89 101 59 118 62 79 100 78 51 44 86 55 13 41 99 32 17 96 93 37 18 112 120 105 9 119 85 53 60 56 11 74 71 7 115 22 3 69 63 123 88 33 72 16 27 110 109 48 84 116 70 81 25 35 14 52 76 104 75 61 125 87 83 24 4 57 66 15 54 111 40 106 65 50 122 23 43 98 6 > 53 1 -0.19 10 0.44 11 0.42 12 -0.29 13 -0.29 14 0.28 15 0.06 16 0.57 17 0.69 18 0.44 19 -0.14 2 -0.56 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.15 41 0.15 46 0.37 47 0.37 48 0.4 5 -0.57 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.55 9 0.28 > 11.8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 2 9 10 11 12 13 rings 6 20 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0341BC0400000002 > 87.377 > 60.955 > 10439779 11 17763448914012515328 10675989 125 18265900331596207820 12156800 1 18048571761129576496 12788726 201 18337121133187501364 13347071 3 18269558243509771109 1361 2 18196650924388219217 14040222 75 18052556644825460852 14394314 77 18341338872297451937 14681490 219 18411139134323495381 14725015 67 18411410705648758914 15320467 1 18268149936481027837 15351339 4 18335132090281832961 15400415 2 17331678459161133577 15420108 30 17770531667361264969 15483637 11 18122629353295911293 15781502 589 17979634538152672199 15927050 60 18050860922605962044 15968369 153 18058150765901562612 20764821 26 18337122158872711156 21344244 78 18044630067605462410 24771293 8 18201708609272491882 463206 1 18338238292134179111 50080093 196 18336836273349229339 513532 50 17988373675507579924 57527573 199 18051686939875871560 653340 110 18268993081542476096 > 695.17 13.1 8.24 1.41 17.72 9.43 -0.23 -8.79 1.96 -0.63 -1.8 -0.55 -1.26 -1.69 > 1493.533 > 381.9 > 2 5 10 $$$$