57560615 -OEChem-04232405453D 67 71 0 0 0 0 0 0 0999 V2000 3.9070 0.7955 0.6937 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7023 -0.9421 1.4187 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 3.8694 -2.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5258 3.3387 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 0.0943 -0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 0.6418 -0.4647 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2116 -3.7009 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -3.2831 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 -2.6060 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8453 -3.9163 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -5.0303 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -1.8357 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 -1.2293 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -0.9184 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 -1.4839 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3881 -0.3345 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8928 -0.3462 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 1.3562 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.6021 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 -0.5801 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 1.8911 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7451 0.3030 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6175 2.0916 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 0.0900 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 3.1254 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 -1.4371 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 0.2818 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6751 3.3369 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 3.8495 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 -0.6081 1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0084 1.5591 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6639 0.7253 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5244 -1.0902 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8268 0.2471 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7568 -0.6461 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 2.9937 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 -3.9431 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -3.4371 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -2.9401 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -2.5698 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -4.1988 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -4.7198 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -3.0200 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -5.3609 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -4.9335 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -5.8228 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 0.0620 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -2.2178 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.6487 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -1.5583 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 -1.2255 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8835 0.1185 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 1.2722 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5066 1.7289 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 3.5263 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 -1.9674 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4555 -2.1838 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -0.8325 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5962 3.9131 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6255 4.8183 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 1.3288 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 1.4458 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7513 1.4222 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4783 -1.7853 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7971 0.5767 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6746 -1.0042 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 4.7987 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 30 1 0 0 0 0 3 36 1 0 0 0 0 3 67 1 0 0 0 0 4 36 2 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 24 2 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 31 36 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M CHG 1 6 1 M END > 57560615 > 1 > 1 13 22 19 7 9 18 4 21 2 20 24 10 15 6 14 12 8 5 23 11 17 16 3 > 46 1 -0.2 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 0.2 18 0.1 19 -0.15 2 -0.08 20 0.37 21 0.1 22 -0.11 23 -0.15 24 0.33 25 -0.15 27 0.33 28 -0.15 29 -0.15 3 -0.65 30 0.04 31 0.57 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.66 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.18 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.5 8 0.14 9 0.14 > 7 > 10 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 36 anion 3 7 10 11 hydrophobe 5 1 5 17 18 21 rings 5 2 6 24 27 30 rings 6 18 21 23 25 28 29 rings 6 27 30 32 33 34 35 rings 6 7 8 9 12 13 14 rings > 36 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 036E4E2700000001 > 118.1011 > 50.94 > 10 15 18260265278378520323 10369192 42 18336260227877004685 10625338 131 18410568453550644336 11062273 19 17908707224767585430 11181472 205 17701266824668282145 11456790 92 18335692799174799786 12013929 29 17912648995433176209 12144603 126 17703799090230826619 12522641 24 18114175290775094962 12925494 130 18127690655270316424 13811026 1 18334011696528526805 14068700 686 18336263423412008517 14118638 360 18261956233463933431 14565420 104 18335417972169627522 150020 25 18408325467183435959 15183329 4 14908191871101348528 15289351 153 18337666413518600010 15890870 6 18340487863419494256 16758388 162 18334850590289926834 19301679 30 10737552926634212026 19302320 297 18262794203201521448 19315958 150 18341333405447408728 21033648 29 18263078967916594842 21521721 280 18343306984766898115 23522609 53 16987737726977918363 23569914 2 17391307950234938981 23729417 116 16761719689990070806 34797466 226 17988929942054421687 437795 51 18341895207615225651 4403749 210 18265337390016716619 5109719 28 18411985771198649873 6695519 79 18266764483205824819 6697151 62 17469295077490567063 > 726.86 29.14 5.23 1.36 16.58 1.36 -0.13 -21.26 3.96 -6.25 -0.28 1.37 -0.52 5.5 > 1554.41 > 405.9 > 2 5 10 $$$$