5063 -OEChem-05102404363D 62 63 0 0 0 0 0 0 0999 V2000 -4.2448 -0.4320 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -0.4605 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 -1.1548 2.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -1.1757 -2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 0.7609 0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 0.7279 -0.9056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -2.5383 0.5141 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -2.5563 -0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 3.7640 -1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 3.7266 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 4.0391 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 2.3525 -2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 2.3218 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 4.0043 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 3.0086 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 1.2891 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 1.2484 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 2.9637 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 1.6230 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 1.5840 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -3.7088 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -3.7567 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -3.7427 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -3.7327 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -3.7092 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -3.7198 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -1.3520 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -1.3743 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 3.8891 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 4.4985 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 3.8368 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 4.4692 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 4.0237 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 5.0428 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 2.1772 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 2.2723 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 2.1439 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.2570 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 4.0040 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 5.0028 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4562 3.0991 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 3.1585 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 0.3110 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.2943 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 1.2385 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 0.2758 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 3.1169 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 3.0388 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -2.7968 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -4.5603 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -2.9037 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -4.6630 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -4.6505 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -2.8878 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -2.8512 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -4.6105 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 -3.7454 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 -4.5803 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -4.5969 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -3.7599 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -2.5802 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 -2.5997 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 27 1 0 0 0 0 2 6 1 0 0 0 0 2 28 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 61 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 8 62 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 M END > 5063 > 1.4 > 2 57 28 31 4 29 46 56 1 8 48 51 36 53 61 18 34 24 30 40 22 35 33 39 59 21 26 5 16 47 42 55 20 13 43 52 15 11 19 37 60 54 45 58 41 6 44 62 38 14 25 50 27 12 10 23 32 9 7 17 63 3 49 > 20 1 -0.09 15 0.06 16 0.06 17 0.06 18 0.06 19 0.33 2 -0.09 20 0.33 25 0.3 26 0.3 27 0.78 28 0.78 3 -0.57 4 -0.57 5 -0.51 6 -0.51 61 0.37 62 0.37 7 -0.73 8 -0.73 > 15 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 4 21 22 23 24 hydrophobe 6 10 13 14 17 18 20 rings 6 9 11 12 15 16 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000013C700000002 > 24.0883 > 45.702 > 10838868 217 18342162355499162074 11374522 34 18267583696514703081 11399510 152 17604733100283301939 12173638 102 15972408355065979720 133061 13 18338230565371923494 14040221 275 18120063287590955424 15320291 9 18410854352032484812 15721738 15 18200585904552786224 16067690 210 17613426066998213386 16708801 149 18338781382127467608 16992828 155 17622444261226748454 1768 210 18337099095689284959 21388113 180 18410572885756140916 22864921 10 18192439786659483140 376196 1 18410577249417410211 437795 171 18338515365081212776 437795 96 18408885161272487909 4573279 150 9654457136557776279 46848820 73 18125692708592508193 5047190 47 17761205523809047557 550186 83 16371302004051882110 6201320 221 7850136384894315577 9982175 69 18335686274476055093 > 532.83 17.47 8.22 2.15 0.6 2.15 0 -21.5 -0.13 -0.23 0.05 0.01 -0.44 7.34 > 1055.883 > 311.9 > 2 5 10 $$$$