53394641 -OEChem-05042402043D 55 55 0 1 0 0 0 0 0999 V2000 -1.7205 3.7024 -1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 -1.3114 -1.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -0.6296 0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 2.5705 -0.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6144 2.8877 -1.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8856 2.9310 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 2.1305 -2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 1.8345 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 0.7264 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 1.9082 2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -0.4080 -2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.8159 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -1.8100 -2.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.3320 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -2.8988 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 -3.6941 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -1.7633 1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -2.6576 -1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -2.8581 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -0.2522 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -0.9794 2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 0.1679 2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -0.7445 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 1.7422 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 3.2829 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 3.1999 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 3.8344 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 2.6755 -3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 2.1144 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 0.9375 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 0.6410 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 2.8078 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1036 -0.3168 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 1.1958 3.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -0.0418 2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -1.8066 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -2.2586 -3.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -0.4248 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8795 1.1645 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -3.5870 2.3484 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -2.4876 2.0554 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.3365 -1.0729 0.5925 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -2.1767 0.9264 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.2995 -4.1559 -0.0586 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -4.5155 0.6305 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -3.1046 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 -2.4035 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -1.6492 3.3633 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -0.5846 3.0487 H 1 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.0985 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 0.5042 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 0.8747 1.6277 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.2198 0.7120 3.2746 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.9620 -0.2015 1.9500 H 1 0 0 0 0 0 0 0 0 0 0 0 4.6050 -1.6176 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 3 0 0 0 8 30 1 0 0 0 0 9 11 2 3 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 3 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M ISO 8 40 2 41 2 42 2 43 2 44 2 45 2 48 2 49 2 M ISO 3 52 2 53 2 54 2 M END > 53394641 > 1.6 > 1 57 50 76 100 40 11 42 43 70 69 47 59 49 22 61 13 33 37 64 20 60 56 32 97 5 89 46 75 28 29 30 10 87 84 83 62 51 41 52 93 14 17 73 48 31 66 23 45 65 92 91 98 39 34 88 2 85 8 35 67 26 95 82 72 55 7 80 25 12 21 15 90 38 19 99 36 94 74 18 54 63 78 79 96 24 68 58 4 16 77 3 86 71 53 81 6 27 9 44 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 0.14 18 -0.29 19 -0.29 2 -0.65 20 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 46 0.15 47 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 20 hydrophobe 5 15 16 17 19 21 hydrophobe > 23 > 0 > 2 > 0 > 3 > 11 > 1 > 1 > 032EBCD100000001 > 6.6801 > 35.58 > 11112662 9 16084448113574141653 11244481 83 16522408170387984166 12156800 1 17389697127129072487 12717326 25 13541925507720174484 13615921 28 13027329128222138208 15003188 3 17252251821490372975 20600515 1 18193588685678144475 35225 105 18042665244093351383 5283178 26 18201453470897856635 539174 4 16909458279567956006 > 455.72 5.93 4.78 4.17 6.31 1.35 -1.64 -4.29 4.56 -2.32 -1.5 -1.96 0.76 0.9 > 867.581 > 279.1 > 2 5 10 $$$$