60184248 -OEChem-03192403083D 69 72 0 1 0 0 0 0 0999 V2000 -4.9133 1.0477 -1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 4.2083 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.0109 -1.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -5.8742 0.7946 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 2.2031 -0.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.8032 -0.8126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 -1.1473 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 0.7510 0.4053 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 0.3785 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 1.7408 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 -0.5593 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -0.1904 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 0.5944 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 1.3181 -0.3994 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2664 -0.0929 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 0.6368 -2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 1.3698 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -1.9644 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -2.3004 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 1.5311 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 3.4496 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -2.9909 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 0.4867 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -3.6014 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 3.8606 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -4.2964 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -4.5963 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 5.2301 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 0.4870 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 5.7277 2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8187 -0.9193 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 -6.1171 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 -1.1853 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 2.5211 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 1.6315 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -0.2627 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -1.2097 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -0.3829 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 1.1035 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 1.5314 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.6378 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 0.1540 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 1.3801 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1338 2.4155 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0835 -1.0865 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.0126 -2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 2.5971 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 -2.7871 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 -3.7674 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 3.1288 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 3.8827 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -5.0781 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 1.1973 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 1.1890 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5659 5.2041 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 5.9651 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9337 1.2331 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0723 0.6339 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 5.8122 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 6.7143 2.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 5.0443 3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 -1.6610 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -1.0616 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 -7.1839 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1261 -5.9160 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -5.5711 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 -2.1824 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 -1.1436 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -0.4545 3.1951 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 32 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 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 33 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 > 60184248 > 1 > 1 20 25 16 15 9 6 24 7 17 10 18 4 13 19 26 23 8 14 22 27 21 12 3 11 2 5 > 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 32 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 > 10.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 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 > 039656B800000001 > 72.4412 > 71.222 > 10074138 170 18412825767943939144 10622 236 17750219478581051994 1100329 8 18194980758199811915 11049842 53 18048623451156039830 11135609 149 17258476268648575023 11136131 41 17903363602735132081 11297750 10 17832699446385546879 12293681 160 18268407115323481341 12988421 55 18050280376119119260 13140716 1 18196664101295246181 13540713 5 17480845439125185397 13955234 65 17330294774572860785 140371 6 18341908414703685765 14565420 104 17695642753039905697 14844126 61 18261951950601045290 14866123 147 18263078967658775083 15042514 8 18263645224203946142 15361156 5 18130510825186118876 15878777 1 17541987424496511117 15927050 60 17909283390270910117 19319366 153 17837785425966563729 20642791 105 18115022026070220335 21639891 77 18266177421463543763 283562 15 18341326683475515549 3383291 50 18336822000825264098 3633792 109 17972858285980711381 4144715 1 18342177766026767672 4409770 3 18260823843571557943 463206 1 17610622291073813250 6058803 2 18114758130774668316 6679774 75 17537465941174381098 6697151 62 17837479018789102775 70251023 43 17538845093489975163 7970288 3 17755860076073745106 79837 15 18338240358203417490 9981440 41 18263082111336907049 > 635.72 11.02 8.74 1.81 25.9 6.28 -0.19 -3.09 -4.01 -16.9 -6.76 0.69 -1.42 -1.75 > 1342.25 > 354.5 > 2 5 10 $$$$