60187315 -OEChem-05102406203D 69 72 0 1 0 0 0 0 0999 V2000 -4.7777 -0.1441 1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 4.0288 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 1.7089 -1.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 -6.1342 -0.7953 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 1.6337 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -1.8166 0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 1.0740 0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1317 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 0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1457 -0.5738 0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.3974 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 2.0341 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -2.0391 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6952 -2.7295 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6155 0.6614 2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 3.0353 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -2.7682 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 1.4897 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -4.1020 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 3.0883 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -4.1409 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -4.7974 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 4.4520 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 0.8742 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 4.5460 -1.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 1.1939 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6758 -0.5496 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -6.7487 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8629 1.5375 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 2.6740 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -0.6480 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 0.1219 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 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 0.6807 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 1.1484 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 2.3368 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 2.9945 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 2.1976 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 -2.0312 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 1.6734 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 0.2770 2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.2821 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -4.5516 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 2.8835 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 2.3232 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 -4.6919 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -0.1241 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 0.7537 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 5.2298 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 4.6845 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 1.5631 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 3.8144 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 5.5439 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2595 4.3610 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 1.0780 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2316 2.2250 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1816 0.5351 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -0.7065 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -0.7640 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -1.2821 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8141 -7.8112 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -6.3476 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -6.6903 0.2456 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 > 60187315 > 1 > 1 30 31 9 6 16 22 26 10 18 28 12 32 33 11 24 3 14 21 7 8 19 23 25 17 20 2 15 29 27 5 4 13 > 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 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039662B300000001 > 77.0372 > 71.222 > 10290309 65 18340779130800313730 10483366 6 18268132327700631799 11763715 3 17612611311433162412 12160290 23 17915724578204738411 13540713 4 17827655660300651185 14866123 147 18127702736264954683 15042514 8 18196097865449211467 15230672 131 18337956676584655662 15250474 111 18265335204600334454 15361156 5 18044387243550403488 15439362 3 17760644763771930365 15775530 1 17974867068746014921 16728300 4 17967807207051000194 16988056 13 17109302811282523157 19958102 18 18413110559125590206 20771845 38 18270975547898861946 21033648 29 18342444933729405264 21703447 108 17623006112154098200 23559900 14 18059867207633906424 23569943 247 14044360445815034220 24771750 20 18120665629949726063 255183 313 18199208328494736747 3103668 31 18265039414255157071 38695281 34 18338235947503944194 4015057 19 16630234892592543752 4017518 198 18266459802995086334 4409770 3 18337101367299586149 46194498 28 17540521432638293213 5080951 261 17846204605300410924 508706 21 18200045052823021398 5223283 242 17548118387866059847 5265222 85 18337126643741468044 6669772 16 18196369217377792941 70251023 43 17113258295910539027 7970288 3 17548696735345801606 9961470 85 18270391678272882498 9981440 41 18336548209766475249 > 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 > 1344.567 > 354.5 > 2 5 10 $$$$