26133 -OEChem-05072406093D 67 70 0 1 0 0 0 0 0999 V2000 2.6536 -0.6367 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 2.3024 -1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 2.1151 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 1.9341 -2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7393 -2.3135 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -0.6481 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 1.1066 0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1703 0.2422 1.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3434 0.5033 1.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9179 0.1921 -0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3892 0.6397 0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4015 0.7547 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 0.3259 -0.3237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1299 0.9198 -1.3871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9602 0.4339 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.5235 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -0.3750 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 2.6318 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -0.4618 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -0.2058 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -0.2648 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 1.7826 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 1.5416 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4570 -0.5668 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 -1.3146 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 -1.4870 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 1.7008 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -1.1715 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -2.5163 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 -3.1614 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -4.5267 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -0.8181 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 1.5488 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -0.8783 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -0.2865 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 1.3822 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.4967 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 -0.3990 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 1.3533 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 1.3899 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -0.3663 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.1167 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 -1.4307 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 2.9423 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 3.2165 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 2.9597 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 0.8128 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.8771 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -1.2006 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 0.4166 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 2.3299 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 2.3431 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 1.8212 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 -1.0631 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0603 0.3439 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 2.6909 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -1.8614 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 2.5575 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 0.8050 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -3.1647 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -2.3704 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 1.1330 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 -2.5129 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -3.2692 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -4.9695 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -5.2085 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -4.4483 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 62 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > 26133 > 1 > 1 5 4 2 3 > 21 1 -0.43 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.68 5 -0.57 56 0.4 57 0.15 6 -0.57 62 0.4 > 7.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 31 > 7 > 0 > 0 > 0 > 0 > 1 > 15 > 0000661500000001 > 94.1079 > 60.998 > 10319926 262 15051464764297682231 10498660 4 16370721552101778625 11595378 159 16415482627434152856 12107183 9 17914064101061806737 12236239 1 17417541314162527265 12422481 6 14764068900391596022 12596602 18 17203326732124261994 12633257 1 14476665442962452059 13224815 77 17095238146518604889 13533116 47 18201717383611225995 13583140 156 17274525565011109665 13782708 43 18410291376325161931 13911987 19 18048054140283134924 15219462 58 18198085705653462704 15324884 4 17097521879661634208 15361156 5 18115883909636014204 15475509 35 17846207890866541922 15799311 1 18270974538771229743 16728300 4 17560233614349928847 17349148 13 17346607408402456245 1813 80 17917713513151298276 18393751 57 17838313531035079160 18608769 82 15792293838927913905 19319366 153 17773022271498073808 20645477 70 18334011696649482458 20775438 99 18261674887052249698 21033650 10 17023744490323887093 21267235 1 15051195465880745372 21344244 181 18113901580893760731 21792934 111 14764083276818695715 22182313 1 16661227951630017000 22393880 68 16950277429821735419 23559900 14 17531253850826993172 23569914 152 17613124422913349847 239999 70 17749382698370186736 29717793 49 18186514419470206245 34797466 226 17530965830166921981 38570 142 11314604065036766050 3886686 26 15835393297765319519 460360 51 17416976032004804453 46194498 28 18113896061838783334 474113 269 17131255880345250407 5104073 3 16487253283645551899 70251023 43 18336828585421104714 7970288 3 18128255576150340670 > 602.75 13.81 3.2 2.08 4.4 2.99 0.52 12.06 -4.05 -5.88 -1.24 0.66 -0.52 0.02 > 1284.63 > 330 > 2 5 10 $$$$