55401520 -OEChem-03292411313D 63 65 0 1 0 0 0 0 0999 V2000 -2.3013 -2.3353 -1.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 2.0633 1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 1.4862 0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -1.8631 0.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -3.2050 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -2.0421 0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 -4.0734 -0.7526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -3.4561 -0.7939 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9653 -0.8609 0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1296 -0.8591 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 0.4867 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2327 0.1340 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 -2.2561 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 2.9641 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 1.1144 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6881 1.0977 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 4.2878 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 2.3531 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 2.3363 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -2.5189 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 4.2350 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 5.3957 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -3.5183 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -2.2461 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 -1.2866 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -0.0628 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -1.5760 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 0.8715 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 0.5822 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -0.6416 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 2.2806 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3738 1.1125 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 -1.1460 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 -0.5751 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 1.1636 0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0612 0.0933 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6346 -0.0897 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 -2.9814 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5938 -2.2382 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1224 -2.6217 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 -2.0272 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 0.6512 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 0.6211 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 4.5946 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 2.8238 -2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 2.7968 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 4.0160 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 3.4620 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3563 5.1949 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 5.2171 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 6.3688 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 5.4617 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 -4.5095 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -3.5747 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 0.1281 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 -2.5211 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -0.9342 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 3.2782 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 1.5706 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 2.2901 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 1.9478 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3434 0.9689 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 0.2424 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 24 2 0 0 0 0 7 8 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 55401520 > 1.4 > 2 21 119 83 18 73 118 114 75 120 68 43 78 97 117 38 91 99 50 47 76 29 94 8 57 24 63 93 58 39 33 52 59 84 112 71 92 61 12 74 1 87 103 3 44 30 6 69 42 55 70 13 88 31 113 65 106 105 51 34 101 95 7 16 28 4 80 67 19 27 109 35 116 107 54 11 41 40 115 46 72 81 86 56 64 36 104 102 82 66 98 25 60 5 89 62 79 100 48 23 108 90 110 53 17 45 96 77 49 32 22 9 14 37 85 10 20 26 111 15 > 35 1 -0.57 11 -0.14 14 -0.14 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.36 20 0.57 23 0.32 24 0.46 25 0.05 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.28 32 0.28 4 -0.73 41 0.37 42 0.15 43 0.15 45 0.15 46 0.15 5 0.58 55 0.15 56 0.15 57 0.15 6 -0.71 7 -0.42 8 -0.23 9 0.44 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 10 12 13 hydrophobe 3 17 21 22 hydrophobe 3 6 8 24 cation 5 5 6 7 8 24 rings 6 11 14 15 16 18 19 rings 6 25 26 27 28 29 30 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 034D5C3000000002 > 89.4091 > 50.75 > 100830 39 18409165511790225440 10439779 11 17326037461107237354 10842077 115 17978199709469001540 13122387 1 18124029027186415076 13402501 40 18412829109275326019 13561361 72 18339071717753260778 14117953 113 18410013273351102501 14279260 333 17560246809032261110 14394314 77 18410862087854127849 15001296 14 17825682311257950916 15419008 145 18262509309472365978 15961568 22 18409735083771282311 15975801 100 18261098665791815152 16067690 210 18043232721464523560 16992787 43 18338226052522423645 17899979 19 18335418006782008317 19611394 137 17753344346029328323 20398071 114 18049718512343316421 20764821 26 18194962065890463548 21796203 349 17827956066876043905 23536364 44 17841731607937828726 24771293 8 18343311366709296947 25019877 29 17417263155270354663 350125 39 18413392059608522826 354706 35 18049417293713579316 463206 1 18045225096173504157 469060 322 18336846242073818107 474144 1 17751098000501705964 50150288 127 16485299305322172457 508706 21 18121212082786154388 5309563 4 18335702780014403865 > 616.03 13.63 6.4 1.32 12.32 3.93 0.03 -0.15 3.1 -3.76 -2.3 -0.68 0.53 2.37 > 1294.428 > 348.4 > 2 5 10 $$$$