20849235 -OEChem-05052415153D 54 54 0 1 0 0 0 0 0999 V2000 4.6031 0.8544 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -3.6224 2.3084 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8205 -2.4302 1.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 0.6256 0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6147 1.2358 -0.5708 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7345 1.4659 1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 0.4175 -1.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 1.5914 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 0.0904 -2.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 2.5053 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9754 2.6309 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 -1.1577 -2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 2.3536 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 2.5037 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 -1.4812 -2.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 2.1904 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -2.2135 -1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3804 2.2969 -1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -1.7571 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -2.4728 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -1.6544 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 -1.3769 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -2.5958 2.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -0.4003 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 2.2895 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 1.0438 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 2.4719 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1936 -0.5060 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 0.9747 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 0.8866 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 0.9312 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 3.2095 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 1.9529 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 3.6488 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -1.9963 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 3.0390 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 1.3392 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 1.8292 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 3.5260 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -0.5726 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -2.1218 -3.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 1.1774 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 2.8818 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -3.1642 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7804 1.5913 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 3.3070 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8341 2.0705 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 -0.8114 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -3.4501 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -2.6817 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -0.7010 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -2.2001 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -0.7017 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -0.8424 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 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 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 20849235 > 1.6 > 1 31 27 35 50 64 38 88 85 20 94 18 11 49 22 29 76 62 53 30 21 72 34 3 56 45 46 86 77 67 47 26 4 54 60 61 55 33 43 23 73 79 19 74 25 66 82 93 2 28 8 41 13 89 24 42 15 71 16 80 36 7 78 5 75 83 63 70 40 52 44 17 59 37 92 68 87 39 48 9 81 58 84 32 14 6 57 51 69 65 12 90 91 10 > 26 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.9 20 0.14 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 0 > 2 > 3 > 0 > 0 > 1 > 1 > 013E225300000001 > 7.3346 > 35.577 > 107951 10 18334850619652622641 10816530 23 16554488544143290241 12788726 201 17825689982116598247 13402501 40 17989203754814887493 14114207 22 17463398426969258842 14251757 17 17846495933306599373 15324115 91 17753338573846060269 20567600 347 18199461069728903373 238 59 17560524975892546076 35225 105 17681032627043903191 437795 51 18128833945679549337 > 455.72 7.17 4.46 3.23 1.74 0.76 0.01 -6.04 -3.53 3.27 1.47 -0.87 2.43 2.43 > 869.114 > 278.8 > 2 5 10 $$$$