59755721 -OEChem-04262408093D 48 47 0 1 0 0 0 0 0999 V2000 -1.8571 -2.0638 2.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 2.6151 0.8514 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2521 2.4865 -1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 2.5142 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 2.5014 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 2.6153 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 2.4788 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 2.5653 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 1.6890 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 -3.1346 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 0.5534 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -2.1317 0.9283 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0876 -1.3389 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -3.1866 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 2.5367 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 -0.7507 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.3854 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -1.5924 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -2.4080 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 -1.5992 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -1.9645 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 3.3568 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 1.6005 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 3.3879 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 1.6272 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8212 1.8438 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 3.5732 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 1.5671 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 3.3283 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 3.3413 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5551 -4.1382 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -2.9298 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 1.8219 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -1.1297 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 0.7411 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 0.5018 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -1.2889 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -0.3707 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -3.9034 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -1.0087 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 -2.4792 -1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -2.5096 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 -3.3787 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5514 -0.6247 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -1.7960 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 -1.9465 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 -2.9614 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 -1.2408 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 45 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 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 15 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 30 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 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M CHG 1 2 -1 M END > 59755721 > 1.4 > 1 13 10 116 51 54 127 58 130 142 18 104 2 101 139 91 4 82 97 128 105 62 35 144 92 83 138 16 87 143 44 21 49 95 50 137 39 55 59 114 96 117 24 107 3 141 134 11 15 122 120 45 140 46 69 129 88 135 30 136 109 28 93 73 100 66 77 34 42 53 26 84 133 8 108 106 89 124 118 111 123 75 12 68 32 43 61 85 29 72 78 6 125 81 25 80 23 31 67 71 41 98 110 131 60 86 37 119 5 79 47 112 102 74 36 90 40 103 17 94 126 99 57 70 115 19 38 64 56 7 65 48 121 20 63 113 76 27 33 9 22 52 14 132 > 28 1 -0.68 10 0.14 11 0.28 12 0.42 13 0.28 14 -0.29 15 0.91 16 -0.29 17 -0.29 18 -0.29 19 -0.29 2 -0.9 20 -0.29 21 0.14 3 -0.9 30 0.15 33 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 6 0.14 7 -0.11 8 -0.29 9 -0.29 > 12 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 15 anion 5 4 5 6 7 8 hydrophobe > 21 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 038FCCC900000001 > 16.1921 > 35.577 > 1100329 8 18267019453880509888 11513181 2 18202008750319678254 12038231 1 18338517430685675348 13122387 1 17760935039014453552 14251764 38 18411412930025092868 14681490 219 18197482134278780455 15322534 239 18410008849523984527 17093844 170 18051118487436360888 19930381 70 17258491674569053767 20621476 13 17832143822886735309 20621476 7 18194141808487988346 20764821 26 18410294705003554424 23558518 356 18334860545379948977 3014063 31 18267861864223021476 3027735 51 18341331214454340617 3052486 1 18265032679202942530 338550 245 18335710454936397541 463206 1 18341048502116202612 > 414.56 8.62 5.62 1.29 2.28 1.35 0.16 1.93 -1.96 -3.03 0.48 -1.32 -0.64 -0.31 > 785.376 > 253.3 > 2 5 10 $$$$