51743382 -OEChem-04182410343D 76 78 0 1 0 0 0 0 0999 V2000 0.9198 0.7896 -2.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -3.2692 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 -2.2621 0.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 1.9502 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -1.0792 -0.5048 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 2.7953 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 4.1592 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8843 2.1074 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 4.0752 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 2.0269 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 3.3973 1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.2974 -0.0341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7793 1.0105 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 -1.7408 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4638 -2.1038 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -2.6338 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.0108 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 -1.8262 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -1.3010 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -2.4833 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 0.9346 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 1.7544 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -3.3707 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 -3.2337 2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -1.6169 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 1.6021 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1654 2.4218 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 2.3455 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 0.1446 2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -3.2010 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 -1.3873 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3501 3.0587 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 -1.9259 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -2.4464 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 2.9579 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 4.8432 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 4.5969 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 1.0984 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 2.6712 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 5.0851 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 3.5273 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 1.3422 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 1.6047 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 3.2929 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 4.0334 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 2.0264 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1109 0.3138 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -0.7216 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 -2.3983 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 -3.6910 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -1.1337 2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 -1.5226 3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -0.5056 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -2.1959 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -1.4349 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 -2.7441 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 1.8442 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4303 -4.4221 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 -3.1216 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 -3.5865 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -3.2325 3.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -3.9551 2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 1.5444 1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 2.9951 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 -0.8565 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.6746 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 0.0153 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 -3.4723 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -3.8438 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7236 -2.1654 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.8926 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 2.3874 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 3.4156 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 3.9363 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -1.9323 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -2.9514 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 30 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 31 2 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 34 2 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 51743382 > 1.2 > 2 4 19 29 15 30 18 27 34 11 13 33 8 28 26 31 7 17 9 1 20 21 16 10 32 24 25 14 22 23 12 5 3 6 > 30 1 -0.57 12 0.5 13 0.57 14 0.06 15 0.57 17 -0.14 19 0.48 2 -0.57 21 -0.14 22 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 31 -0.15 32 0.14 33 -0.15 34 -0.01 4 -0.73 46 0.37 5 -0.66 57 0.15 6 0.3 63 0.15 64 0.15 71 0.15 75 0.15 76 0.15 > 14.2 > 10 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 donor 5 14 16 18 20 23 hydrophobe 5 3 25 31 33 34 rings 6 17 21 22 26 27 28 rings 6 6 7 8 9 10 11 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9600000002 > 67.1891 > 50.747 > 10006869 2 18343586253142969373 10032420 55 17677332693249814270 1100329 8 18266179426828038637 11513181 2 18272644701107665094 11578080 2 18342458149559539497 12788726 201 17904205080574666333 13140716 1 18337666425707331917 13583140 156 17824838754274741689 14955137 171 18123486989555670390 15775530 1 18044681886601945274 17349148 13 17096641196438851293 17980427 23 18125410078590120047 20600515 1 17841998784466815288 20642791 35 18119247268476863368 21033648 29 17267759007276628961 23559900 14 18199178508146279715 283562 15 18121209051072162125 3027735 51 18264767843156422073 460360 51 18408046208077443558 469060 322 18046356494387247385 508706 21 18115036302520107552 5171179 24 18410581681902150954 6287921 2 18271796969574772018 7226269 152 17832134296675977805 9981440 41 17981040040245355218 > 672.13 10.19 6.07 1.98 0.46 1.88 0.82 1.28 -1.85 6.12 0.67 0.82 -1.07 2.06 > 1393.226 > 381.8 > 2 5 10 $$$$