70611559 -OEChem-03292400583D 56 57 0 1 0 0 0 0 0999 V2000 -2.3455 1.4460 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -1.3346 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 -1.4802 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -0.3779 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 1.0112 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -0.7404 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 1.1048 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 -0.6399 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6312 0.7357 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -0.4837 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 0.3378 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 -1.4022 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 -0.6780 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 0.2406 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -1.4995 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -0.7799 1.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1752 0.5381 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.2426 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 2.6618 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 -1.7448 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 3.5849 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 -1.7955 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 2.9774 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3753 -0.4391 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -1.1071 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 1.7958 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 1.2250 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 -1.7596 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 -0.0771 -1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 0.4350 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5794 2.1219 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -0.8431 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6016 -1.4098 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 1.4898 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 0.7510 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 1.0580 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -2.0490 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 0.8836 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -2.2202 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -1.5475 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 0.9970 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1597 0.3233 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 2.4599 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 3.1407 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 -2.7401 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 -1.0337 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5138 4.5427 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 3.7840 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 -2.1485 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -2.5080 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 2.0508 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 2.7550 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 3.6766 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8223 -0.0853 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2757 0.3087 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4330 -0.5001 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 70611559 > 1 > 7 35 26 53 57 36 11 38 32 65 42 49 43 34 41 60 58 39 16 24 59 63 64 1 40 46 31 48 21 50 62 5 12 54 37 56 61 25 66 52 17 22 20 29 13 27 45 2 47 51 33 6 30 18 28 44 14 55 15 9 19 23 8 3 10 4 > 19 1 -0.56 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 17 0.28 18 0.66 19 0.28 2 -0.43 20 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 > 11.2 > 6 1 1 acceptor 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0435726700000007 > 37.8205 > 30.447 > 12236239 1 18409726270593343011 12788726 201 18336538357543813675 13540713 5 18043799901501996627 14294032 229 18267592304283026017 15348495 7 7925623393772615934 15575132 122 18410291398163384967 16994733 274 16154254050070518517 17780758 139 9223227434112158012 22122407 14 14923950063292601406 221357 26 18272651281392694160 22224240 67 10809612698647833831 22393880 68 18341890762667069472 22907989 373 18129931275020314129 23557571 272 18060142045946829632 23559900 14 17274252980136770970 25147074 1 17968648303529462818 34797466 226 17703512194514920240 4098825 35 18271530788691636046 4340502 62 12107774208029511754 445580 37 18333453131530642604 46194498 28 17988362684755145760 465052 167 14620521172502072606 497634 4 17489317394579218337 59755656 215 17346886636832242639 59755656 520 17416421870065771459 6086070 43 18339916031663407712 633830 44 17895202048171010058 7164475 11 18337658721163964915 7237137 82 18411695470401924557 > 476.3 15.88 2.81 1.45 10.22 2.97 0 0.71 -6.4 -5.22 -0.4 0.29 -0.19 -0.33 > 962.468 > 276.7 > 2 5 10 $$$$