60157089 -OEChem-04192400423D 77 80 0 1 0 0 0 0 0999 V2000 2.6988 -2.9493 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -0.2935 -0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 -0.9577 1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 -1.7673 -2.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -0.3707 0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 1.6194 1.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 -1.6463 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.2404 1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 0.3424 -1.9391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 -2.5444 -0.1811 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0476 -3.2045 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -3.6061 -0.2237 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3448 -1.8070 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2261 -2.2648 -0.1736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1102 -1.4413 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -2.4296 1.3586 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5133 -1.7699 1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -1.5146 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 -1.3315 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -4.3461 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 -0.4209 2.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 -1.4496 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 -0.9276 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 1.0351 2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 0.7794 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 1.9469 2.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 0.9813 -2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 0.5882 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 3.1702 2.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 2.9185 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 1.7974 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 1.7006 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 2.9318 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 1.6239 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 2.8113 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 3.7641 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 2.6581 -2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 3.8455 -0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 3.7690 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 -3.6361 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -4.0451 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 -4.3634 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 -2.9266 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -3.2656 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -1.2847 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 -0.4321 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -1.8269 -2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -3.7154 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -4.8030 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -5.1550 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -0.7882 3.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 -0.5048 3.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -1.9498 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 -1.0759 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 0.8595 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 1.6969 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 0.9025 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 0.5829 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 1.7553 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 1.6231 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 0.2133 -2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 0.1145 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 0.9849 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 4.1161 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8512 3.5246 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 1.1391 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8255 2.2150 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7427 3.5812 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 2.5256 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 0.7621 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3619 2.8809 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2911 4.2172 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 4.5693 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 3.1498 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 2.5978 -3.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 4.7093 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 4.5737 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 23 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 27 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 20 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 26 2 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 29 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 37 1 0 0 0 0 34 70 1 0 0 0 0 35 38 2 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > 60157089 > 1.4 > 3 42 31 22 17 57 34 12 47 49 45 38 10 58 28 24 20 53 52 11 21 23 54 40 32 1 7 15 29 26 9 13 56 51 8 41 44 18 43 5 36 19 14 25 50 33 37 16 48 6 46 39 27 2 35 30 55 4 > 44 1 -0.56 10 0.2 12 0.28 13 -0.03 14 0.06 15 0.57 16 0.42 17 -0.29 18 0.66 19 0.06 2 -0.43 21 0.48 22 0.28 23 0.57 24 -0.04 25 0.28 26 -0.15 27 0.3 28 0.42 29 -0.15 3 -0.57 30 -0.01 32 -0.14 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 45 0.15 5 -0.56 55 0.37 59 0.15 6 -0.28 64 0.15 65 0.15 7 -0.57 70 0.15 71 0.15 75 0.15 76 0.15 77 0.15 8 -0.47 9 -0.73 > 15.2 > 12 1 1 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 6 24 26 29 30 rings 6 1 10 12 13 16 17 rings 6 32 34 35 37 38 39 rings 6 8 10 11 13 14 15 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395ECA100000003 > 85.287 > 60.925 > 10673678 19 18409441514403867615 11513181 2 17193491343438117248 11578080 2 17096390391638484866 12156800 1 17060058086323769521 13761468 95 17324124732277691756 14295345 954 18341885248350944338 14932702 115 18201434843503842177 15064981 113 18058469745608648220 15163728 17 18408606984814615799 15210252 30 18122893236413105667 20764821 26 18199727246596543105 21987440 362 17908098279608328441 3493558 16 18337102363405075021 35225 105 18051159139660338248 4394409 98 18412258476263721752 9831354 38 17840339673155613500 > 751.55 10.34 5.81 3 7.78 0.82 -0.78 9.79 6.2 -2.18 1.18 -0.16 1.35 -2.49 > 1590.994 > 416.7 > 2 5 10 $$$$