60067977 -OEChem-03292401073D 77 81 0 0 0 0 0 0 0999 V2000 -5.4606 0.6115 -0.6366 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0143 -0.9877 -0.5106 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -1.2127 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 1.0727 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -0.4324 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 -0.3097 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0895 -0.3633 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 1.0210 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 0.6972 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1283 -0.2098 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0967 -2.6282 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3642 -1.2351 2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 1.2040 1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 2.2302 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -0.8650 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.7229 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 1.6331 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -2.3010 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -0.3646 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 -0.3394 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3488 -0.4996 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 1.9716 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -1.6911 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 -1.6708 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 0.3795 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7470 1.6548 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 -0.4965 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5122 -0.0377 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 0.0719 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3185 0.4554 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0023 1.6801 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0197 1.5238 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4141 0.4564 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 1.3078 -2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 -3.3505 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 1.7468 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8863 -3.1412 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3945 -2.6163 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 -3.2372 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1522 -0.2241 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 -1.6835 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 -1.8137 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 1.3834 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 2.0496 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 0.3115 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 2.4341 -0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 2.0686 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 3.1702 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -1.8664 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -1.7043 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 2.6241 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8358 1.6431 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0514 -2.3517 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 -2.5378 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5833 -1.3230 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 2.9186 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -2.5263 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -1.8128 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -1.7749 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 -2.5019 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5426 2.4891 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8262 -1.4356 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 0.9306 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 1.0476 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3148 0.3725 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7476 2.4062 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7885 2.2562 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4754 0.2467 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9875 0.3214 -3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4390 1.3133 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 2.0471 -3.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1437 -3.1779 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3833 -3.3500 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3778 -4.3470 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 2.4471 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0129 2.1550 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 1.7319 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 22 2 0 0 0 0 9 26 2 0 0 0 0 10 27 2 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 28 2 0 0 0 0 15 49 1 0 0 0 0 16 29 1 0 0 0 0 16 50 1 0 0 0 0 17 34 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 35 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 29 2 0 0 0 0 21 30 1 0 0 0 0 21 55 1 0 0 0 0 22 31 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 36 1 0 0 0 0 26 32 1 0 0 0 0 26 61 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 M CHG 1 1 1 M END > 60067977 > 1 > 2 3 4 5 1 > 42 1 -0.04 10 0.1 15 -0.14 16 -0.15 17 0.35 18 0.37 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.2 30 -0.15 31 -0.15 32 -0.15 33 -0.15 36 0.14 4 0.28 49 0.15 5 0.32 50 0.15 55 0.15 56 0.15 6 -0.04 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.14 8 -0.14 9 0.3 > 6 > 8 1 2 cation 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 5 1 3 5 7 9 rings 5 19 20 23 24 25 rings 5 2 4 6 8 10 rings 6 7 9 21 26 30 32 rings 6 8 10 22 27 31 33 rings > 36 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 0394908900000002 > 126.4497 > 40.773 > 10 15 18334011696728499723 10533779 47 18336270055232124810 10580692 12 18410013247423010291 11135926 11 18131626777484499783 11315181 36 17489873744112326395 12089408 11 15626226805627688486 12522641 33 16630531721876358126 12664476 115 18408318891457150269 13811026 1 18408324384408500723 14118638 360 14620526579855290239 14856354 85 16877947166017847155 15183329 4 15195569008960261723 15247644 1 14634868656208431833 15301273 46 18333452027929742807 15419008 47 18333444339786205613 15510794 2 18335423469236999851 1577012 14 17632289090504379278 19315958 150 18413390947839773174 19841028 212 18261955151122321074 21792934 111 18130781227246075040 23576562 1 15122928738268693841 249057 3 13973959922503380473 335507 130 18041001773522017247 4017518 198 11887953247116626045 439807 62 18202846539831006608 44280117 145 18339644572719560999 44802255 64 15410898415282297389 45270241 37 18410299134296297084 504579 68 14979954774796128457 54039377 194 11819278871715045675 58083652 198 16988841704891316169 58902169 19 16128367216313947496 6086070 43 16415191338468389138 6691757 9 15051737525782912079 9953998 17 18186522116542249983 > 730.9 35.26 2.43 1.42 1.58 1.01 0.3 -7.44 -4.84 2.1 0.2 -2.23 -0.32 3.42 > 1590.411 > 405.7 > 2 5 10 $$$$