5565651 -OEChem-12292200193D 56 55 0 1 0 0 0 0 0999 V2000 5.1470 0.0263 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 0.0360 -0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -0.0548 -1.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3271 -0.6132 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 -0.5715 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -1.6081 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 0.3914 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -1.6861 2.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0591 -0.3233 2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 1.8229 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 0.3449 -2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -2.6886 2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 0.4139 1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 -1.2938 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 1.6708 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 2.4075 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 3.8589 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 1.9252 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 0.5294 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -1.3106 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 -1.9770 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 -1.3003 -2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 0.3849 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -0.8940 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 -0.2531 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 -1.5885 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -2.6061 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -1.3392 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2553 -2.0869 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 0.3095 2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -0.4944 3.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 1.9471 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 2.1308 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 2.5260 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -0.6749 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 0.8784 -3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 0.8050 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -2.7630 3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -3.6867 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -2.4091 1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 -0.1112 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 -1.4699 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 -1.4358 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -2.0592 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 2.2009 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 4.3947 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 3.9515 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 4.3705 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 2.5724 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 -1.8910 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0268 -1.4327 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2492 -3.0138 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7681 -1.9673 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 -0.7097 -2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 -2.3147 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6349 -0.8382 -3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 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 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 5565651 > 1.2 > 2 34 6 87 40 79 90 23 9 115 49 13 106 51 61 59 75 68 48 63 29 55 111 89 112 14 101 69 39 7 76 91 95 53 86 82 8 35 103 118 66 117 46 98 80 45 93 81 21 44 17 57 42 65 31 16 36 58 1 83 4 110 37 116 50 96 11 99 25 94 64 67 107 104 109 78 22 27 56 47 52 32 85 97 84 72 62 114 70 113 10 18 30 5 38 12 33 100 54 92 20 60 77 26 41 19 88 71 73 105 43 74 3 24 102 15 108 28 > 16 1 -0.56 13 -0.29 14 0.28 15 -0.15 16 -0.14 17 0.14 18 -0.14 19 0.71 2 -0.43 20 0.28 3 -0.57 41 0.15 45 0.15 49 0.15 7 0.28 9 0.14 > 11 > 8 1 1 acceptor 1 12 hydrophobe 1 17 hydrophobe 1 3 acceptor 3 20 21 22 hydrophobe 3 4 5 6 hydrophobe 3 7 10 11 hydrophobe 3 8 9 13 hydrophobe > 22 > 1 > 0 > 2 > 0 > 0 > 1 > 1 > 0054ECD300000002 > 53.7894 > 40.674 > 11135609 12 11311240672263673492 11370993 144 11746935404411341480 11725454 13 14707195617889239351 11954058 11 15983681463813459863 12077114 3 13984672438032472264 12422481 6 10950957159506184327 12714826 92 17060330791140395621 12788726 201 18198330772550957585 13103583 49 12103562021843555999 13135754 10 15267079042176659307 13941219 33 8934736457195181660 14123250 116 18262526892039684401 14251732 17 13479401743580927718 14251740 57 17126179662798934839 14251764 3 15068611686771873687 14251764 30 16702023123086826911 14932701 244 18060415820221603136 15848702 105 17749380520510928027 17349148 13 18335420132738065714 17492 54 17023176171772121663 1813 80 14692577658005622912 19752476 56 14203332225728966815 20429585 67 18261964054298660475 21095088 737 18264219165437581324 212916 134 10953732262614440211 21591331 117 18272092738418616227 22907989 373 18045249221315613444 23419403 2 17759539041842016403 238 59 17023175003124090853 238918 7 10302723556896518595 2838139 119 15502362444039504191 469060 322 17631749243132459534 474 4 17823989926549911616 4921388 177 16988289646785292896 621550 5 16917062304575200091 > 435.14 10.75 3.14 2.57 7.84 2.19 0.17 -3.31 -8.75 -2.92 1.45 -0.79 -0.96 -1.93 > 831.919 > 268.6 > 2 5 10 $$$$