15051724 -OEChem-04252402493D 55 58 0 1 0 0 0 0 0999 V2000 -1.1904 -0.5275 -1.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -1.0906 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -2.6862 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 3.5232 1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -0.5408 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -0.5743 -1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 3.1150 -1.7597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -4.8679 0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 1.5484 2.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 1.7449 -0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 0.4114 -1.7518 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3723 -4.3372 -2.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 1.1728 0.4842 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4387 2.1830 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2656 -0.2833 0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9264 1.7153 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -0.7228 0.8182 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2581 -0.0973 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 0.4522 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 2.5844 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -2.2517 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 -0.0416 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 1.0514 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 2.2093 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -1.1432 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 1.0965 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 0.5517 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 -2.0195 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 1.7327 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -4.0367 -0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 0.3855 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 -0.2571 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 1.4639 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 3.2046 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 2.4575 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 1.6102 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -0.3879 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -2.7332 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -2.5450 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.4778 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 3.0838 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 1.8590 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3562 1.4186 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.5929 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -3.0314 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 -2.0640 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 -1.6017 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 1.6319 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 1.2645 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 3.4941 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 -5.2924 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -3.6127 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -1.1059 4.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.4691 5.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -0.5797 4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 31 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 50 1 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 30 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 32 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 15051724 > 1 > 1 77 52 36 3 72 66 75 99 46 49 44 48 101 64 100 98 15 55 85 94 24 35 74 59 58 95 50 42 79 76 96 97 62 9 65 26 33 81 31 103 6 37 61 22 34 73 57 32 89 69 7 45 38 84 4 28 82 60 63 47 102 5 27 41 51 25 70 23 54 93 56 105 87 8 90 21 39 67 19 106 91 11 83 29 10 86 68 2 104 20 40 53 12 14 80 17 92 43 88 71 78 16 13 18 30 > 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.43 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 0.66 26 -0.14 27 -0.15 28 0.06 29 0.42 3 -0.43 30 0.78 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.15 44 0.15 5 -0.23 50 0.4 51 0.37 52 0.37 6 -0.57 7 -0.68 8 -0.57 9 -0.57 > 9.8 > 10 1 12 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 26 27 rings 7 1 10 11 13 14 15 16 rings > 32 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABCC00000001 > 110.5989 > 51.396 > 11578080 2 17627833801138593753 12160290 23 18120631759605943087 12633257 1 17823407202376889313 12788726 201 18122060076802792454 12930653 34 18129076988618567003 13140716 1 18114755836312254069 13583140 156 17560792191598776575 13965767 371 17823145531437072916 14955137 171 17460877277087453272 15219462 58 17988068973342684369 16945 1 18271521026109321519 17980427 23 17970882545189729072 20511986 3 17678164099975641541 20600515 1 17405940461292719599 21033648 29 17987491819752944680 23559900 14 18268146448814206375 23566358 27 18192441762080701719 2748010 2 16960961113462229053 34934 24 17679022857527832846 484985 159 14642123070825138202 5265222 85 18342463673314633022 > 590.78 7.66 4.48 2.82 2.88 4.79 2.8 -5.95 0.64 1.27 -1.91 -4.04 -0.18 -1.75 > 1277.685 > 318.5 > 2 5 10 $$$$