3122 -OEChem-03282406053D 30 29 0 1 0 0 0 0 0999 V2000 4.1936 0.3058 -0.1459 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -0.6486 -1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 -0.1617 0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 1.7657 -0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7839 1.4634 1.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 1.3506 -1.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -1.3441 -1.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -0.7346 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -0.4770 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -0.2114 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 -1.0115 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -0.3759 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -0.7092 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8129 0.7886 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -1.8124 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -0.2655 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -0.9544 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 0.6015 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 -0.7169 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 0.8530 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -2.0961 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2667 -0.5761 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 0.1205 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -1.4393 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 -1.0581 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -1.1958 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -2.3525 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -0.4745 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3288 0.1059 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 2.4303 1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 14 2 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 M END > 3122 > 0.8 > 3 44 29 72 73 1 70 2 60 5 43 62 19 33 31 66 12 54 37 17 8 65 21 69 67 46 23 34 35 59 45 11 6 61 40 64 39 52 24 27 15 10 47 68 22 20 63 16 7 18 58 51 4 30 71 55 26 28 14 42 9 41 53 48 36 38 32 57 49 50 56 13 25 > 14 1 1.24 13 0.33 14 0.66 2 -0.77 26 0.36 27 0.36 28 0.5 29 0.5 3 -0.77 30 0.5 4 -0.7 5 -0.65 6 -0.57 7 -0.99 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 5 6 14 anion 4 1 2 3 4 anion 4 8 9 10 11 hydrophobe > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00000C3200000003 > -23.2283 > 50.841 > 10014705 185 18260544516015009565 10680689 15 18273219724445919011 11543360 7 17988644154861785218 11987891 38 10952054459167539984 13237642 15 8069738568784117694 13675066 3 14273452578677924322 14123238 8 11600004353944989626 14123255 352 18113613461280083709 14123260 362 17967259688925622005 14252887 29 12035725397553125400 15239154 128 17894349990461318804 17834072 32 18115302264080811085 17834072 33 18410290354180480606 18186145 218 18186524319232640978 1986462 14 18060138756223446175 200 152 14117795804302683787 20300324 65 18341891931061626119 20645477 56 18187369801067729507 20645477 70 17560813104301352774 20828058 44 8142089766496301643 212847 35 17603305956065411452 22485316 2 16988844977703990750 23402539 116 18413100663320499342 23402655 69 18272092699542117492 23557571 272 17989492939631920599 23559900 14 18272938189872539446 23596394 208 17203333277965624734 42 15 9079125449034827858 49783359 22 8070028852570070720 53428517 29 17676206870504131294 633830 44 18407763642385125126 > 257.64 12.05 1.38 1.1 7.25 0.49 -0.17 2.59 -1.16 -0.86 -0.05 -0.18 -0.05 -0.33 > 470.26 > 163.4 > 2 5 10 $$$$