5275520 -OEChem-03292404123D 28 27 0 0 0 0 0 0 0999 V2000 -3.5412 -1.8488 0.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 0.3024 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 0.9448 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -0.2493 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.7606 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 0.0186 -0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 -0.2212 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 1.9628 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -0.3536 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 0.0730 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -0.8468 1.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 -0.5424 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 1.1332 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 1.8412 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -0.4803 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -1.1539 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 0.4808 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.5694 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 2.5939 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 1.6964 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -1.2400 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 0.7837 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 -0.8461 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 0.5084 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -1.8616 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.2606 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -0.9035 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -2.0352 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 5275520 > 0.6 > 1 34 30 35 51 22 12 17 45 2 15 23 4 29 40 19 37 26 28 46 44 39 6 47 7 33 5 21 32 25 43 10 8 16 13 11 36 42 9 49 52 20 50 27 31 3 14 48 24 41 38 18 > 15 1 -0.65 10 0.14 11 0.14 12 0.71 17 0.15 2 -0.57 21 0.15 28 0.5 3 0.14 4 0.14 5 -0.28 6 -0.29 7 -0.28 8 0.14 9 -0.14 > 4 > 6 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 3 1 2 12 anion 3 7 10 11 hydrophobe 4 3 4 5 6 hydrophobe > 12 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00507F8000000001 > 19.4246 > 30.503 > 11062470 55 17458345238751603708 11132069 177 17203602718085152446 114248 4 14490193821103507630 11987891 27 17894344488602872790 12815109 37 18409728460778360709 12932764 1 17822861862185143628 14251717 144 17022900134440201354 14943859 89 8718826487765505900 177051 138 18408603630798533070 17834072 33 18260271867417508564 18186145 218 13551188913719533477 200 152 17312822675829208676 20279233 1 17632300064251036063 20281407 28 18130791169895034543 20528008 55 16702297957874915551 20645477 70 15213295288663813128 20828058 21 18131636656267605852 21061003 4 16774076284549394737 22485316 2 18113896065558769526 22959321 94 18411697711958180139 23402539 116 18411975871088029471 23402655 69 16588295060320670598 23532345 42 18340195384488320160 23557571 272 17988652830780599964 23559900 14 18129385895624938358 573450 72 18261947453664485864 5902787 121 18339922731126236051 > 235.22 9.09 1.39 0.91 3.48 0.19 0.17 -2.09 0.18 -1.5 0.3 0.69 -0.08 -0.44 > 445.049 > 146 > 2 5 10 $$$$