58715594 -OEChem-05102419043D 60 62 0 1 0 0 0 0 0999 V2000 5.5725 -0.7116 -1.4325 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 1.8982 -1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 2.4672 -1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 1.6996 1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -4.3665 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 1.1747 -0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 -1.0115 -1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -2.1162 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -1.9162 0.9093 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4608 -1.6987 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 -0.2800 2.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -0.8481 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 0.4705 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 0.8697 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 0.5468 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 1.5369 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 0.7587 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -1.2726 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.6312 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 1.8183 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 1.4317 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -3.3331 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1105 -0.4960 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 1.7050 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -3.2502 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 0.8300 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 -2.2314 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.9507 -2.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -2.1685 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 3.8907 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 1.2699 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 0.7509 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 -2.8785 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.3711 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.0182 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -0.3404 3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 0.2990 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -1.3500 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 0.4253 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -2.3444 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 2.6240 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -3.0055 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -4.2480 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 2.6537 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -2.4874 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -1.2364 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 1.4151 -3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 0.0620 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 0.6640 -2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -3.1493 -2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -1.9079 -2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 4.2594 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 4.2206 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 4.3048 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 1.7739 3.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 0.1789 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 1.5679 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5840 1.0263 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1592 1.2458 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 -0.3372 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 21 1 0 0 0 0 4 31 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 32 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 58715594 > 1 > 1 56 32 11 59 38 9 62 46 5 48 19 61 26 15 33 24 27 39 51 57 34 21 22 13 64 44 3 6 29 40 35 36 53 65 18 43 63 41 23 47 42 7 37 4 55 50 16 14 2 45 12 58 20 52 17 10 49 8 54 30 28 60 31 25 > 35 1 -0.19 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.57 23 0.54 24 -0.15 25 0.06 26 0.09 28 0.28 29 0.19 3 -0.36 30 0.28 31 0.28 32 0.28 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 44 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.73 9 0.44 > 9.6 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 13 14 16 17 20 21 rings 7 12 15 18 19 23 24 26 rings 7 9 10 11 12 13 14 15 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 037FEDCA00000001 > 134.6702 > 55.854 > 10816530 23 17978794841739173964 10930396 42 18266436782455702690 11370993 70 18199740500685822274 12422481 6 18048564119834416474 12467345 10 17632852010524820294 13402501 40 18412268299117789046 1361 2 18409454670078333118 14068700 675 17774162280398915914 14790565 3 16756075861959277104 14955137 171 17192663432693739993 17492 54 18262818263138321646 20691752 17 17894907382705992563 22182313 1 18337684120973202562 23559900 14 18342460365451349420 23598288 3 17755300415631690698 27425 322 16807029842488502004 350125 39 18054797187534929585 35225 105 17340974769452826598 404807 14 17196032344658713286 4340502 62 18131623504640006160 463206 1 18059852908638005031 5265222 85 17768524242775875344 59755656 215 18338232665927695829 > 630.28 10.35 3.97 2.34 8.4 1.97 0.63 -2.12 -3.1 -3.79 -0.93 -1.65 -0.25 1.09 > 1309.433 > 362.8 > 2 5 10 $$$$