5815889 -OEChem-04192419123D 59 58 0 1 0 0 0 0 0999 V2000 4.4967 -2.6242 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -0.0061 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 4.1321 0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 1.4066 -1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7894 1.4637 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -1.6489 -0.0698 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5187 -0.2681 -0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3838 -1.9558 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 -2.9951 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -2.7866 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -2.6041 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -1.7913 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 -3.1646 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -2.7822 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 0.8760 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 2.8741 0.8759 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1877 1.7161 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 2.7223 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2477 -2.9303 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 1.5822 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 2.6581 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 1.5526 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.6464 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 1.4845 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 1.4423 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 -1.7904 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 -0.2915 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -1.3024 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 -2.9828 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -4.0477 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -2.4061 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -3.3923 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -1.7376 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 -1.5668 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -3.2234 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -0.7998 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -2.5718 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -4.2192 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -3.7805 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8697 1.0091 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 2.9222 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 3.5864 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 1.8328 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 1.5717 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5752 2.4347 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 0.6777 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 -3.5318 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 -3.2066 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 -1.8768 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 -3.5017 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 3.4987 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 0.6912 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 2.4459 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 -0.0366 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 0.8057 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 0.5831 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 2.3640 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 4.8256 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3842 1.3915 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 50 1 0 0 0 0 2 7 1 0 0 0 0 2 54 1 0 0 0 0 3 16 1 0 0 0 0 3 58 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 5815889 > 1.8 > 2 40 42 89 85 101 52 53 59 12 62 76 73 82 46 88 68 31 67 19 58 74 64 36 95 103 49 43 44 102 100 55 75 29 97 33 35 41 90 83 78 13 37 87 81 32 79 91 8 48 25 92 45 15 14 105 98 57 63 27 6 70 56 104 34 96 10 26 21 80 7 109 94 84 51 66 20 11 4 108 72 1 107 50 86 3 99 39 60 30 24 16 61 65 28 106 18 17 69 47 54 77 93 22 71 9 38 5 23 > 30 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 36 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 5 -0.57 50 0.4 51 0.15 54 0.4 55 0.15 58 0.4 59 0.5 6 0.28 7 0.42 8 0.14 > 15 > 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe > 25 > 0 > 3 > 3 > 0 > 0 > 1 > 1 > 0058BE5100000002 > 14.2328 > 60.958 > 10316853 100 18409441475717266627 10864689 126 18193837037983229695 1100329 8 18338510850632390659 13402501 40 18409449163714059419 144659 178 18262804081014158517 14681490 219 17765135552002110479 14931854 50 18267871592899181204 15322687 12 18410003313005236841 15968369 153 18129925897726404283 16067689 134 17766850420827455273 17492 54 18262810566672679120 21279426 13 18411420617895506455 23559900 14 18410568505016541201 3014063 31 18267025136048694922 338550 245 18189619508699695813 4073 2 18340199820894728849 463206 1 18339641135875019520 484989 97 18408895039686706186 5047190 48 17113813553630300009 508706 21 18261672683654203963 > 485.14 13.59 5.6 1.13 10.04 0.64 -0.07 -0.37 -3.47 1.01 1.16 -0.01 -0.21 2.57 > 918.881 > 297.7 > 2 5 10 $$$$