70679742 -OEChem-05042414263D 61 63 0 1 0 0 0 0 0999 V2000 4.3033 2.5819 1.5003 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 1.5608 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9013 -1.8602 -0.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 2.2285 -0.2516 N 0 0 1 0 0 0 0 0 0 0 0 0 3.7026 0.0912 0.8145 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 1.4980 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 1.8873 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.0144 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 1.8570 -1.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 -0.4666 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2455 1.0226 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -0.8914 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 2.7289 -2.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 3.3561 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 2.6260 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 -1.3177 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 -2.7147 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 2.8013 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2573 -3.5534 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 1.3580 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -1.0990 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -2.0504 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 -1.3135 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -3.2162 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 -2.4794 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 -3.4308 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 -1.1900 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 1.7764 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 2.9431 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -0.3287 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 -0.2127 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 2.4414 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 0.9878 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 -0.6136 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 1.3232 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 1.2060 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 -0.8555 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 -1.9295 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2649 2.1062 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 3.4727 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 3.7425 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 4.1785 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 3.5341 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 1.8261 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0387 -0.8425 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -1.3778 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 -3.2354 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 -2.6493 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 3.0883 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 3.5843 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 -3.0931 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -4.5513 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -3.6691 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 0.0414 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -0.6241 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -3.9625 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.6531 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -4.3397 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -1.0931 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -0.1886 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -1.7710 -2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > 70679742 > 1.2 > 1 83 52 118 28 75 77 67 5 2 56 24 25 41 71 61 86 104 114 90 27 54 87 60 35 98 64 37 117 34 81 33 88 112 119 93 102 26 45 84 89 63 57 72 73 12 76 106 53 82 3 47 46 55 109 15 107 96 22 23 101 58 95 68 38 113 69 91 66 103 18 39 116 8 17 70 100 85 44 94 40 65 20 111 62 108 97 4 31 92 48 13 43 115 29 80 105 7 50 6 30 36 16 99 59 14 11 9 42 74 10 78 49 51 110 19 32 21 79 > 22 1 -0.38 14 0.27 15 0.27 18 0.28 2 -0.43 20 0.59 21 0.12 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 4 -0.81 5 -0.55 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 > 10.8 > 7 1 1 acceptor 1 19 hydrophobe 1 3 acceptor 1 4 cation 5 4 6 9 13 14 rings 6 21 22 23 24 25 26 rings 6 6 7 8 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04367CBE00000001 > 80.033 > 35.526 > 10439779 11 12143799126693254449 10764073 3 17697609797043896989 11513181 2 17699010904979199086 12156800 1 17615146802816930508 12553582 1 17696742269367972904 12623949 98 18199759196552231567 12892183 10 18130785711335116833 13135754 10 17201097888916015928 13402501 40 18337102479469236994 14251740 57 18268154321732262399 15064986 96 17274551940188723959 15927050 60 16897085535318940525 17909252 39 18201727198218308162 1813 80 17749386005563972877 1979834 28 18122906692582684547 20028762 73 17696185190308102951 20775438 99 17686571894216740223 20775530 9 18408885140119248891 21197605 99 17833830851976928051 21315759 227 18267293236739605138 23559900 14 18335136445236389485 3117164 225 18271259231543290817 3737641 26 18272089421917834824 373842 8 17399797597952785619 3886686 26 18199202685413825891 469060 322 18187657851212050584 484989 97 18341621391657661738 5309563 4 18412827997264060819 6287921 2 18196085766620900737 6823239 73 18341891862010074450 7399639 24 18338784693705268026 86090 222 18265330784245797555 > 537.8 11.34 5.24 1.69 6.85 0.95 -0.85 9.98 1.21 0.03 -0.32 -1.09 -1.23 3.52 > 1093.382 > 315.4 > 2 5 10 $$$$