67874336 -OEChem-04262417423D 62 64 0 0 0 0 0 0 0999 V2000 3.2047 2.3904 -0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 3.1896 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -2.3541 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -3.9839 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 -1.2981 0.7392 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -0.7463 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 -2.6891 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 0.6128 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 0.8563 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5204 0.1344 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 -0.0080 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 -0.3375 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -3.6096 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3576 -1.1388 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 1.2957 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8046 -0.9745 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 -1.3401 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4828 1.4208 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 2.1489 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 1.1531 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 -3.1953 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 2.2121 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -0.5190 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7293 0.8404 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6109 -2.2423 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8519 2.3318 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 1.2355 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 3.2486 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 1.2954 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 3.3085 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -3.2376 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -3.0172 1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -2.7447 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4861 0.4155 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 0.9552 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -0.8142 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 -0.2951 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -0.5865 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 -4.6305 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 -3.6393 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 -1.9513 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -1.4418 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8079 2.1043 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 1.6105 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8236 -0.7250 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2761 -0.1434 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 -2.3970 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 2.4816 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 0.3453 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 0.8949 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -2.1905 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 -3.8817 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9193 -0.9488 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 1.4585 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1808 -3.0886 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6413 -2.1055 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6382 -2.4964 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8306 0.4411 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 4.0162 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 0.5365 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 4.1173 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -2.3857 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 19 2 0 0 0 0 3 31 1 0 0 0 0 3 62 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 20 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 31 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 67874336 > 1.2 > 1 88 35 71 107 85 102 56 100 95 60 75 73 96 55 15 98 103 5 26 36 61 44 48 89 72 49 86 80 46 106 69 65 47 68 97 52 31 17 105 51 9 108 12 76 99 4 64 79 90 38 62 78 13 91 53 10 74 101 93 37 92 70 83 66 94 50 43 20 25 16 18 109 63 33 39 22 41 7 104 14 84 2 81 40 29 87 30 34 28 67 23 32 82 42 54 19 11 77 3 24 8 59 27 21 45 6 57 58 > 33 1 -0.36 12 -0.3 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 0.28 21 0.06 22 0.09 23 -0.15 24 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 38 0.15 4 -0.57 47 0.15 48 0.15 5 0.05 53 0.15 54 0.15 58 0.15 59 0.15 6 -0.15 60 0.15 61 0.15 62 0.5 7 0.26 9 -0.09 > 13 > 11 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 31 anion 5 10 11 14 15 16 hydrophobe 5 5 6 8 9 12 rings 6 22 26 27 28 29 30 rings 6 6 8 17 18 23 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040BAE2000000001 > 61.4395 > 55.97 > 10254770 206 18411974776525769274 10391435 84 18337102471644505072 107951 10 17604427531109161619 11135609 99 18410575094392776156 11524674 6 17988644120480935599 11756154 67 18409169897026103676 12202916 173 18131350812950466125 12643181 29 18408602565504043480 12838863 1 18272083946246333743 13383668 90 16950280694007527199 13974486 27 17333375602450493142 14117953 113 18410572881698511829 14178184 131 18272366495518853654 14866123 147 18411136978514027150 15230672 131 18187357722965682586 15274700 208 16486116458317328264 15439362 3 17687459067063013557 15890870 6 18335416859757104399 15927050 60 17909840838609485265 18603816 31 17917137386189968053 20721686 56 18411142390125568150 21304304 249 18411982477196214556 23559900 14 18266738176715914593 3004659 81 18113334245303839432 32027 91 18270681003468433736 3298306 158 18411135879524067247 3383291 50 18413110580020736394 5085150 59 18343299279642885767 559249 180 18334858346531033033 59521270 166 18041558027373822940 6138700 20 18410012148080025081 9896288 288 18057044597802608056 > 609.51 23.97 4.84 0.9 73.4 2.14 0 13.05 -0.85 -1.67 -0.39 -0.31 0.12 -0.42 > 1281.352 > 344 > 2 5 10 $$$$