9651191 -OEChem-04242419013D 68 70 0 0 0 0 0 0 0999 V2000 -4.5235 0.1157 -1.6305 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 3.2047 0.3203 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 0.6648 2.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -3.2534 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 1.3672 -2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 -0.9635 -2.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 0.4589 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -2.0047 0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 0.7682 -0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7972 2.5979 -0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 1.7886 -0.3129 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 1.4510 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 -0.7317 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 -1.4883 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -0.5013 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -2.0854 1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -3.0100 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4177 1.8287 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 -0.2621 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -0.1359 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 -2.1695 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -3.0466 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 0.3700 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -2.3595 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -1.8660 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9891 -0.1776 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 0.7385 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 1.3693 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -1.4237 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1095 0.6081 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 2.1152 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 2.2998 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 3.7327 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 1.0069 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 2.3489 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 -1.4211 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 -1.2483 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -2.9800 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 -1.2113 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -3.9930 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -2.7819 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 2.5123 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3328 2.3322 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 0.2091 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7691 -1.1137 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -2.3441 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 -1.2360 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -2.1170 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 -3.8709 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 1.4093 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4613 -3.4249 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 -2.5626 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3425 -0.4993 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 0.2968 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 1.5386 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 0.1692 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 1.9501 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 0.5901 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -1.9906 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -2.0825 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3475 -1.1750 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 0.0235 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 1.5492 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8806 0.8327 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 3.5677 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 4.4064 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 3.9029 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 3.9523 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 31 2 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 65 1 0 0 0 0 11 32 2 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 32 33 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 9651191 > 1.2 > 1 23 16 14 5 17 26 33 24 31 12 22 29 2 10 19 28 32 6 7 25 30 13 21 18 4 9 11 15 3 27 8 20 > 34 1 1.45 10 -0.37 11 -0.51 12 0.36 13 0.36 14 0.1 15 -0.01 16 0.37 17 0.37 18 0.28 19 0.28 2 -0.38 20 0.12 21 0.28 22 0.28 23 -0.15 24 -0.15 25 -0.15 28 0.06 3 -0.56 31 0.5 32 0.33 33 0.06 4 -0.56 5 -0.65 50 0.15 51 0.15 52 0.15 54 0.37 6 -0.65 65 0.37 7 -0.85 8 -0.84 9 -0.55 > 12.4 > 13 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 26 29 30 hydrophobe 6 14 15 20 23 24 25 rings 6 3 7 12 13 18 19 rings 6 4 8 16 17 21 22 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 009343F700000001 > 95.8098 > 66.037 > 10674148 151 18131357423728235696 14028597 1 18131079211840104112 14394314 77 18272655605977154785 14790565 3 18413110571366946005 14955137 171 17385726945344899413 15001296 14 18262787584355607960 15160629 131 18059859407620012630 15183329 4 18411694418092830316 15297060 5 17989205950054924106 15328829 1 17918003741017384801 15400415 2 17904757032082271876 20721686 56 18334854966486560965 21033650 10 15698001834490275831 21298829 104 18272652359898730360 21756936 100 17775291573598622925 23559900 14 18268137851055246444 3004659 81 18188479286000346972 3178227 256 18333454253234583336 3459 83 18341893017451274100 3680242 22 18334285458329192290 4093350 32 17131560449260988614 437795 51 17967536765903697586 444769 64 18412827979899464832 460360 51 18189332377609979989 59755656 215 18335127679782592686 6138700 20 18408877448223017182 > 638.44 17.96 4.05 1.76 10.66 0.26 0.32 4.34 3.43 4.15 0.37 -3.66 -0.18 -1.65 > 1282.084 > 376.6 > 2 5 10 $$$$