60191507 -OEChem-04252401033D 57 60 0 1 0 0 0 0 0999 V2000 -5.6589 0.0051 -1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -3.2212 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -1.4082 -2.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 0.8701 1.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -1.3515 0.2366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -0.6858 -0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -0.3121 -0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 -0.5564 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 0.4752 -0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7967 -0.4247 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9819 -1.0894 -1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -0.0814 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 1.9295 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8867 -1.0377 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -2.5603 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -0.8460 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 2.9489 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 2.2244 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 -3.0432 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 4.2633 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 3.5386 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -3.9210 2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 4.5581 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -0.2983 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 0.2861 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -0.8695 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.2996 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 -0.8561 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6264 -0.2715 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 1.4354 2.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 0.4864 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -0.0494 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -2.1687 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 -0.5549 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 0.9912 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 -0.5578 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5623 -1.6572 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 -1.6478 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 2.7301 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 1.4566 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -2.2047 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -3.6044 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3505 -0.4175 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1244 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 5.0568 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 3.7674 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -4.8247 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5008 -4.2360 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 -3.3907 3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3413 5.5810 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 0.7156 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -1.3403 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -1.3004 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7128 -0.2640 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 1.8438 3.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 0.6732 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 2.2711 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 60191507 > 1 > 2 34 36 25 19 21 43 12 14 18 44 30 29 37 28 26 22 23 38 42 40 11 33 35 27 32 8 17 7 24 13 31 10 16 15 20 9 41 39 5 3 6 1 4 > 40 1 -0.68 10 0.22 11 0.22 12 0.22 13 -0.11 14 0.28 15 0.57 16 0.69 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.28 39 0.15 4 -0.36 40 0.15 43 0.4 44 0.37 45 0.15 46 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.51 7 -0.55 8 0.22 9 0.11 > 9.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 4 6 8 11 12 rings 6 13 17 18 20 21 23 rings 6 24 25 26 27 28 29 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0396731300000002 > 97.892 > 55.953 > 10074138 170 18262252049014549721 10319926 262 18337669725170980778 10930396 42 18124570193081679034 12128747 34 18268713797373756758 12293681 160 18335969876036258413 12596602 18 17749666411288609384 12664476 115 17989486317125101440 12788726 201 18337383856157604083 13140716 1 18191888892668549423 14068700 675 17677616547474915723 14178342 30 18188788170593326862 14565420 104 17619928158059175505 14950920 106 16009902457930684300 15131766 46 16271073977381123232 15463212 79 18118405042839018945 15484559 13 14537823303799585000 17844677 252 18131634478787758468 18393751 57 18059576935762417759 21033648 29 17775273946826026160 21304303 282 18115573843689716141 21315764 268 17989198249215264256 21639891 77 18042693969789487395 21796203 349 17324690967538521195 22956985 138 17252590582830586803 23559900 14 18261110832674119479 283562 15 18337671902713631589 3380486 145 18058732553977066183 3418910 222 18116729606668549188 376196 1 17768245713349943405 469060 322 18117019727313842305 508706 21 18412263904838945136 5104073 3 18340769218189679850 7226269 152 18334857212854690071 7288768 16 17983312429953598185 7399639 24 17988933240837257735 90127 26 18060142020767908470 9981440 41 18271804562575752367 > 578.97 14.81 4.81 2.15 29.25 3.42 0.91 -0.74 3.19 -9.78 2.83 1.13 -0.71 3.4 > 1243.393 > 321.1 > 2 5 10 $$$$