72676358 -OEChem-04232420583D 69 72 0 1 0 0 0 0 0999 V2000 -4.7776 -0.1441 1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 4.0288 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 1.7090 -1.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 -6.1341 -0.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 1.8322 0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 1.6338 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -1.8167 0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 1.0741 0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 0.5518 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.7167 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -0.6699 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 0.2766 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 0.9611 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 0.6581 0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1457 -0.5738 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.3975 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 2.0342 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 -2.0391 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 -2.7296 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 0.6613 2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 3.0353 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -2.7682 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 1.4898 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -4.1020 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 3.0882 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -4.1409 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -4.7974 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 4.4519 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 0.8743 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 4.5459 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 -0.5494 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 1.1940 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 -6.7490 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 1.5376 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.6740 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -0.6480 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 0.1220 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 1.3041 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 0.0779 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 0.6806 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 2.3369 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 1.1485 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 2.1976 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 2.9946 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -2.0313 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9268 1.6733 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 0.2771 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.2820 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 -4.5517 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 2.8834 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 2.3231 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -4.6918 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -0.1242 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 0.7538 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 5.2297 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 4.6844 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 1.5632 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2596 4.3608 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 3.8142 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 5.5438 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -1.2820 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -0.7639 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -0.7063 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1815 0.5353 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 2.2252 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 1.0782 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -6.3479 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -6.6907 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -7.8114 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 53 1 0 0 0 0 2 21 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 45 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 72676358 > 1 > 1 55 61 24 29 39 6 23 62 57 49 8 40 48 22 5 43 38 51 15 45 32 30 46 7 34 50 60 47 52 26 19 21 27 63 41 56 16 35 14 54 58 11 33 59 20 37 4 2 12 13 25 44 53 10 9 42 3 31 18 28 17 36 > 32 1 -0.68 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.69 24 -0.15 25 0.06 26 -0.15 27 0.08 29 0.3 3 -0.57 33 0.28 4 -0.36 45 0.27 48 0.15 49 0.15 5 -0.66 52 0.15 53 0.4 54 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 > 9.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 29 31 32 hydrophobe 5 7 11 15 18 19 rings 6 18 19 22 24 26 27 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454F40600000001 > 77.0319 > 71.222 > 10290309 65 18340779130800313730 10483366 6 18268132327700625303 11763715 3 17612611307148770604 12160290 23 17915724578204738411 13540713 4 17827655660305932433 14866123 147 18127702736264954683 15042514 8 18196097865449211467 15230672 131 18337956676584655662 15250474 111 18265335204600334454 15361156 5 18044387243550396992 15439362 3 17760645863278283365 15775530 1 17974867068740740169 16728300 4 17967807207051000194 16988056 13 17109302811282523157 19958102 18 18413110559125590206 20771845 38 18270975547893587194 21033648 29 18342444933729405264 21703447 108 17623006112154098192 23559900 14 18059867207633906416 23569943 247 14116418035563263124 24771750 20 18120665629949726063 255183 313 18199208328494736747 3103668 31 18265039414255157071 38695281 34 18338235951783113234 4015057 19 16630234892603093248 4017518 198 18266459802995086334 4409770 3 18337101367299586149 46194498 28 17540521432638286717 5080951 261 17846204605295142668 508706 21 18200045052817740150 5223283 242 17548117288349157343 5265222 85 18337126639435951252 6669772 16 18196369221662197749 70251023 43 17113258295910539027 7970288 3 17548696735345801606 9961470 85 18270391678278157250 9981440 41 18336548209771750001 > 635.72 11.66 8.56 1.47 21.72 15.89 -0.24 -15.4 0.5 -10.53 4.8 -1.06 -0.98 2.13 > 1344.591 > 354.6 > 2 5 10 $$$$