55646842 -OEChem-04262421393D 58 61 0 0 0 0 0 0 0999 V2000 2.9444 -2.8813 1.1611 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 2.2216 0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 1.6442 -1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 0.9725 1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -1.4523 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 0.0132 -2.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 -1.0478 0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 2.8870 1.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 0.7667 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -0.2874 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 0.0953 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 1.7230 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 1.5870 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -1.2980 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -0.7654 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 2.8591 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -3.3007 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -2.1869 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.9997 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -4.5268 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -2.3074 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 2.1570 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 2.3190 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 -4.6191 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -3.5251 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 1.7351 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 0.3492 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 -0.1397 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 0.6971 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 2.5900 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 2.0690 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 -1.3479 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7033 0.2320 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 -0.8122 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 0.8594 -2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -0.5354 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 2.1761 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 1.1498 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -0.1812 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -1.1916 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -1.5991 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 3.4755 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 3.5098 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 2.4829 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 3.8035 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 3.4645 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -5.3853 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -1.4615 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 3.1177 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 1.5611 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 3.8614 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -5.5595 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 -3.6189 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.3243 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 3.6680 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 2.7248 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 -1.8882 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6618 -1.8206 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 13 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 32 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 55646842 > 1.6 > 1 90 33 91 46 32 76 43 23 11 38 40 13 28 35 22 77 27 78 49 88 67 52 36 86 42 37 47 29 69 74 39 101 68 70 102 14 48 92 34 5 12 65 66 54 3 57 51 64 63 26 95 44 96 21 71 84 18 82 73 89 79 25 30 80 9 81 75 97 50 55 85 31 20 99 16 56 58 24 72 45 62 6 53 7 60 61 41 93 10 4 83 87 59 19 94 17 100 15 8 2 98 > 36 1 -0.08 10 0.18 13 0.66 14 0.2 17 0.04 18 0.23 19 0.34 2 -0.43 20 -0.15 21 -0.15 22 0.57 23 0.44 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.56 4 -0.57 47 0.15 48 0.15 5 -0.36 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 7 -0.57 8 -0.73 9 0.06 > 11.6 > 13 1 15 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 5 1 7 14 17 18 rings 5 5 6 28 29 32 rings 6 17 18 20 21 24 25 rings 6 26 27 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03511A7A00000001 > 64.6035 > 66.252 > 10319688 77 16598143145548197450 108634 29 18199754811495759868 1100329 8 18409446969402834266 11513181 2 17915184516016370222 12124843 1 18342171202535732821 12788726 201 18131354124264970144 14068700 675 17981312405655142050 14117953 113 16901017895990436141 14289585 56 17751374888954562884 14931854 50 18342172297704861437 15297060 5 17273412768949435955 15351339 4 18411128164919213795 16114785 44 15399011877581768336 161222 10 18197526002299658500 17138139 8 18130212856764552333 17627616 140 18337394811970738795 17909252 39 17131838608058794446 18603816 31 15476252174739054982 19319366 153 18338503193196838599 20028762 73 18198899211414846766 20764821 26 17979069719566470587 20775438 99 17125326432784743919 22393880 68 18343021043145642077 404807 78 17751923773217539683 463206 1 18269553828256711929 474144 1 18194114127719372211 > 623.09 11.4 5.61 1.81 4.19 5.3 -0.39 -5.99 -7.39 -1.12 1.99 0.13 -0.61 -2.03 > 1326.842 > 351.2 > 2 5 10 $$$$