60187694 -OEChem-04252413413D 73 75 0 1 0 0 0 0 0999 V2000 -8.3769 -2.8189 0.1372 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -3.1380 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 1.1642 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 2.1757 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 0.6378 -2.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -1.5116 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -0.5229 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.7937 0.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 -1.6671 -0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 1.6728 -0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7945 1.2015 -0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -1.4036 1.5098 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5735 -2.1033 0.1593 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1165 -0.4813 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 1.8102 1.4623 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1545 -2.6926 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 -2.4017 2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 2.2958 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 2.9911 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 1.1175 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 -1.0763 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 -1.2286 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 0.2364 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 0.1091 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 1.3730 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -3.3700 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 0.3255 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 2.6035 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 1.5636 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 2.6956 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5765 -0.2299 -3.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 0.6571 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 0.5312 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0957 -0.8406 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2139 1.2421 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3240 -1.5016 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4421 0.5811 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4973 -0.7907 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 -0.7910 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -1.3328 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -1.0277 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4675 -0.2040 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 1.3216 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -3.4808 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 -3.1686 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 -1.8723 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -3.0693 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 -3.0169 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 3.0146 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 2.7846 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 3.5805 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 2.6405 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 3.6614 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -0.5367 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -0.7295 -1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -2.0991 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8084 -0.8402 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2036 -0.0093 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -4.0185 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 -2.4567 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 -3.9013 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -0.5931 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 3.5070 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 3.6647 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 2.6077 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 0.2391 -4.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -1.1909 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4978 -0.3803 -2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 2.1999 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 -1.4606 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1849 2.3112 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3557 1.1343 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4535 -1.3056 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 20 2 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 21 2 0 0 0 0 7 32 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 10 65 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 60187694 > 1 > 1 85 62 65 18 16 77 91 41 75 81 57 67 17 82 53 90 15 76 89 25 56 27 32 28 19 44 87 84 37 60 69 24 51 33 86 96 48 88 52 55 47 26 31 10 38 70 94 36 42 14 5 9 54 78 45 72 59 68 58 98 63 80 61 74 4 43 11 40 29 46 93 39 97 8 34 49 83 66 12 35 20 73 21 71 30 64 7 23 50 3 13 79 95 6 22 92 2 > 44 1 -0.19 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 0.28 2 -0.56 20 0.57 21 0.54 22 0.3 23 0.09 24 0.34 25 0.08 26 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.28 32 0.69 33 0.12 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 5 -0.56 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.37 69 0.37 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.66 > 9.8 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 23 25 27 28 29 30 rings 6 33 34 35 36 37 38 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0396642E00000001 > 130.9697 > 50.817 > 10050765 1 18268425738217741633 11719270 70 18411695504808921411 11963148 33 18335410314290515259 12522641 24 17703501186097458225 13383665 225 17895204234135830317 13617811 41 18259705610192550876 13782708 43 18041269973176529587 13811026 1 18409164398418217931 150020 25 18343305881613995517 15721738 202 17989485204306208913 20771845 171 17168145620479791424 21057603 40 16845302613500809918 21197605 99 18411411843113647698 21781051 124 18342744030787333270 22149856 69 18059013878866765987 22899556 105 18057338206140622822 27425 322 15792595083544297748 4073 2 18040714827252798683 437795 163 18187927348147939283 44426699 60 18334012805336386304 513532 50 17632572722598787032 59755656 215 18410857663462559701 9831232 110 18127127476908467103 > 719.61 26.35 3.5 1.86 65.54 0.82 -0.45 5.27 -9.35 -3.91 0.58 -5.83 0.5 0.86 > 1500.215 > 408.1 > 2 5 10 $$$$