58538893 -OEChem-04262409493D 69 72 0 1 0 0 0 0 0999 V2000 -4.9454 1.4275 -1.2980 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 3.9225 0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 -2.2970 -1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.1215 -0.2026 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1553 1.7306 1.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 -0.6185 -0.8722 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -0.9131 -1.2289 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6351 -1.0326 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 -0.1832 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 -1.3143 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -0.2781 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -0.6118 -2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 0.2831 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 1.6917 1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 0.7187 -2.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 1.9193 2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4593 2.7640 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 2.4117 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 0.7323 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 1.1030 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 1.7270 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 3.3830 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -1.5339 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 3.0433 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8956 -1.1337 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 -0.2483 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -2.1179 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 -2.4693 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -2.3094 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 -0.8092 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -3.0121 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -2.8521 2.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -3.2035 2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5106 -0.0412 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -1.8837 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -0.1101 -2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4569 -1.8340 -2.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -1.1251 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 0.5988 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7785 -1.3057 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -2.3164 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -0.5422 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 0.7009 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -0.6448 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -1.3979 -2.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -0.4772 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 0.1655 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 2.4298 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 1.8867 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 1.5435 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 0.9650 -3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 0.6985 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 2.9338 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 1.2170 3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 0.8113 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 0.3814 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 4.4074 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -1.0242 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -2.3688 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 3.8229 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -2.3270 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -2.0641 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3263 -1.8832 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 -3.2851 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 -3.0037 3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -3.6263 3.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0496 -0.4745 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1565 -0.1318 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3797 1.0176 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 26 30 2 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 58538893 > 1.4 > 1 36 28 54 110 109 50 72 35 111 104 122 120 90 118 37 133 61 116 86 127 22 70 59 108 83 11 78 69 97 96 62 55 113 95 16 132 135 71 93 2 85 29 129 47 67 12 45 65 137 57 80 134 128 46 92 73 101 13 5 100 20 68 41 121 38 21 98 14 105 102 106 52 40 30 58 42 103 82 76 27 8 130 60 33 74 24 107 79 3 136 77 26 84 126 114 6 81 131 99 117 124 7 9 53 23 19 112 32 10 48 88 51 4 66 125 75 63 64 119 34 89 115 49 15 25 43 94 91 87 31 56 39 18 44 17 123 > 38 1 -0.2 13 0.27 16 0.3 17 0.54 18 0.09 19 0.12 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 0.44 24 -0.15 25 0.62 26 0.12 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.29 31 -0.15 32 -0.15 33 -0.15 34 0.14 4 -0.81 5 -0.73 55 0.37 56 0.15 57 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.27 9 0.27 > 10.6 > 10 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 34 hydrophobe 1 4 cation 1 5 donor 6 1 6 19 21 25 26 rings 6 18 19 20 21 22 24 rings 6 27 28 29 31 32 33 rings 6 4 7 8 9 10 11 rings > 34 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 037D3B8D00000001 > 82.6731 > 50.763 > 10190108 129 18334586716220973025 11828532 37 18266459987030203415 12107698 1 18273491273858288222 12788726 201 18337952294736189154 13008946 113 17467914069938894357 13402501 40 18060696187318024212 13617811 41 17968088729805646533 13947947 73 16200154253492865005 14114211 68 17894632509120870627 14202776 33 14660491228548677059 14251757 17 17845930740989859116 14725015 67 18272923908778739074 14931854 50 18336539422115304814 15160629 131 18059565859136889191 15351339 4 18262508183156907715 15361156 5 18268148828221171092 15790856 291 18410003373388701367 17627616 140 18045776793301651658 19319366 153 17972881350408589315 20642791 35 18341881988444398995 21133410 32 17680182778603798410 21781051 124 17895482535400123315 21792965 78 18193850241357061686 23559900 14 18201428207700507940 3383291 50 18343016705212855247 354706 132 18116164276843472148 404807 14 16626899918858348151 4258327 124 16516549783736721366 437795 70 18342738520291356482 508706 21 18410300207252176418 563151 248 17702407090697534873 563151 40 18267594494378522737 563151 74 16198722822339420512 59755656 215 18339348709322158317 9981440 41 18339938003983332342 > 676.87 15.31 4.19 2.5 9.04 0.46 0.31 -1.92 -9.9 -2.62 3.25 2.03 -1.04 1.5 > 1417.275 > 382.5 > 2 5 10 $$$$