60188469 -OEChem-05072411533D 62 65 0 1 0 0 0 0 0999 V2000 -3.0422 2.3478 0.8607 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -1.8079 -3.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 3.2865 1.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 1.7055 1.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -1.0708 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0258 -0.2818 -2.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -2.1608 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 1.1531 0.0652 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0456 0.6755 -1.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -1.6645 0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 0.7216 -2.1178 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0674 1.6264 -0.8783 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8734 -0.5423 -1.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8575 0.0264 -0.5735 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2653 0.4915 -2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 1.3255 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -1.3329 -2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -0.9443 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 1.5875 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 0.2696 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 3.1533 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 0.5612 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 1.1859 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 -2.6851 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 0.1530 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -2.1233 2.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -1.1860 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 1.1298 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0120 -1.4773 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 -1.5480 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 0.7678 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 -0.5711 1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 -2.7719 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.1923 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 2.6798 -1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -1.1969 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 0.3833 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 -0.4904 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 1.2594 -3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2726 -0.7142 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 -2.1963 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 2.0891 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 3.9153 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 3.6524 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 2.4478 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 1.4058 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -1.4796 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 -2.3092 -4.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 -3.1704 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3268 -3.4358 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 -2.9346 2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 -1.3812 2.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9822 2.1803 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7464 -0.6047 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5504 -2.1876 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6949 -1.1418 2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -2.5889 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2894 1.5285 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 -0.8530 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -3.3034 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -2.0287 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 -3.4947 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 27 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 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 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 60188469 > 1 > 1 34 10 20 4 32 5 28 35 36 13 25 23 8 18 33 24 17 31 15 14 22 26 30 6 29 19 27 21 12 3 11 2 16 9 7 > 37 1 1.33 10 -0.73 12 0.49 14 0.42 15 0.3 16 -0.03 17 0.28 18 0.57 19 -0.15 2 -0.68 20 0.62 21 0.11 22 -0.01 23 -0.15 24 0.3 25 0.03 27 0.08 28 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.65 42 0.15 46 0.15 47 0.37 48 0.4 5 -0.57 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.36 8 -0.85 9 -0.47 > 8.8 > 13 1 10 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 11 12 13 14 rings 5 9 11 12 15 16 rings 6 25 27 28 30 31 32 rings 6 9 16 19 20 22 23 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396673500000001 > 92.3237 > 66.492 > 10 15 17703793647647698472 10076449 9 12468648222876972041 11135609 12 17821723970386874942 12633257 1 17060057107197397587 12988421 55 16630528414540672967 13103583 49 17632009874796621102 13402501 40 18040714800908488626 13583140 156 18343011186258942832 14068700 675 18042129911312218099 14904525 67 14189003570705794986 15064986 96 17559117571039725846 15513586 35 16412353576519289808 17349148 13 13479419306504236184 19784866 240 17458347485246313779 20775438 99 15362212305663447619 21033648 29 16988017011262597569 21756936 100 13398632770413637556 2838139 119 11671788143422438218 376196 1 17266944230411418845 3886686 26 17903928751495952987 392239 28 18271240646375911282 463206 1 18044662142199702099 469060 322 16660363658065278250 484985 159 17895183381947476003 497634 4 17894910741375796876 5104073 3 18340758261801662456 6009941 240 18337103454606557248 9981440 41 17487616325922436881 > 632.82 15.06 3.09 2.53 9.46 0.3 2.31 9.63 -9.6 -3.78 -1.4 -2.26 0.08 0.55 > 1345.476 > 356.1 > 2 5 10 $$$$