60187717 -OEChem-04262405083D 73 76 0 1 0 0 0 0 0999 V2000 1.6104 1.6252 -3.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 0.8613 -0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -3.2916 2.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 -0.4621 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -2.3012 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -0.3229 1.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -2.6161 -1.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 -1.4299 -0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 0.6575 0.2614 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0550 -0.0426 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -1.7703 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -1.4255 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 1.5446 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 0.4683 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 -2.2723 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -1.6662 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -0.2605 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 0.7450 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -3.0980 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -1.2918 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 -3.6799 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -1.9032 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -2.4903 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 1.8793 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 -1.4153 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0122 -3.1701 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 2.5240 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 2.5988 2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 3.8883 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4553 -2.6330 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -1.3478 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 3.9631 2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 4.6078 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 4.5614 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1315 4.1175 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1658 4.8486 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 1.2325 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 -2.4012 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -2.2341 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 2.0342 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 2.3694 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -3.3477 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -0.0369 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 0.2926 -2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3378 -3.9063 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 -2.4355 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 -0.5027 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -0.8357 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 -4.4307 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 -4.1916 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 -1.0949 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4444 -2.5839 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -2.3247 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 -0.5173 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 -3.8973 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9621 -3.6640 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2405 -2.3717 -3.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 1.9362 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 2.1146 2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 1.0936 -4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0907 -3.5643 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2106 -2.6631 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5457 -2.6116 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -2.2170 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -0.4526 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 -1.3166 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 4.5227 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 5.6718 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 5.5111 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 3.1901 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7737 5.0884 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 5.7827 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0536 4.2207 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 60 1 0 0 0 0 2 17 2 0 0 0 0 3 23 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 60187717 > 1.2 > 1 35 25 21 26 20 33 12 31 36 28 9 10 27 34 24 18 17 14 22 29 23 4 30 19 32 8 7 16 13 11 5 3 15 6 2 > 41 1 -0.68 10 -0.14 11 0.44 12 -0.14 14 0.31 15 -0.15 16 0.4 17 0.69 18 0.28 19 0.3 2 -0.57 20 0.3 21 0.27 22 0.27 23 0.54 25 0.3 26 0.27 27 -0.15 28 -0.15 29 0.03 3 -0.57 32 -0.15 33 -0.15 34 -0.18 35 -0.29 36 0.14 4 -0.66 42 0.15 5 -0.66 53 0.37 58 0.15 59 0.15 6 -0.62 60 0.4 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 8 -0.73 9 0.44 > 10.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 6 acceptor 1 7 cation 1 8 donor 3 25 30 31 hydrophobe 5 4 9 10 11 12 rings 6 24 27 28 29 32 33 rings 6 5 7 19 20 21 22 rings 6 6 10 12 14 15 16 rings > 36 > 1 > 0 > 1 > 0 > 0 > 1 > 2 > 0396644500000001 > 92.1517 > 66.055 > 10930396 42 17979604014062492560 11115154 58 18341041983125642991 11297750 10 18342171215009534777 11331351 85 17559139685910222643 11991303 11 18119537535214439580 1200032 147 15503479462697946551 12160290 23 17979394947042787929 12166972 35 18188216519236500278 12440605 4 18118412734867406514 12633046 712 17974302215832405251 12788726 201 18337668611967323915 13782708 43 17561090190043383138 14068700 675 18410576197661092894 14289585 56 18271229630175376335 14556957 393 18262537964918794990 15264996 19 18191853545378238037 15420108 30 17757273678637823784 15439362 3 17695058199732573665 15927050 60 17907024980476975130 16988056 13 17976526541003658733 17138139 8 17838863011997121837 1813 80 17630628896802920839 18365409 1 18266179427103053741 19301676 85 16902171296563508398 19319366 153 17618477919549415101 21703447 108 18341606062750097392 21857420 4 17973143305081180677 23536364 44 18408595964039355847 23559900 14 17898000481025368043 23929065 36 18269259210927716394 24771750 20 17109884989751338772 255183 313 17983602743946468441 3388396 114 17827669111637414028 3493558 16 17750517458283398252 4066623 53 18192135196126814917 4409770 3 18338802187349950393 5080951 261 18059851710494895690 5081480 168 17980215393961588781 5171179 24 18058721532811429769 5969126 39 18343301466192858322 > 698.35 13.66 7.17 2.38 21.17 6.88 -1.07 -15.91 -8.72 -13.24 0.23 -1.52 0.88 0.55 > 1481.732 > 391.8 > 2 5 10 $$$$