70602859 -OEChem-05082402393D 57 57 0 1 0 0 0 0 0999 V2000 -4.2983 2.9310 -0.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 1.4538 -1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -0.2063 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.0633 -0.2425 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8425 -1.0188 -2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 0.4751 -2.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 1.3529 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -1.2201 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 1.7542 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 1.4777 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -2.5473 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -2.5096 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 1.7530 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 2.8598 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -2.1857 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -2.1689 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 -1.8792 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -1.8355 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 -0.7633 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 0.6574 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 1.6828 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 -0.2489 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -0.1254 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -1.4577 -2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 -1.6088 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 0.8898 -2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 1.0318 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 2.0891 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -0.9285 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -1.4157 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 2.7733 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 1.1047 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 0.7536 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 1.2370 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -3.2982 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 -2.9063 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 -3.4978 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -1.8040 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 2.2880 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 2.2522 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 0.7402 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 3.0722 2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 2.9180 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 3.6409 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 -1.2079 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 -2.9295 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -3.1343 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 -1.4054 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 -0.9400 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 -2.6639 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -2.8158 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 -1.6812 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9965 -0.9785 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -0.8321 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 0.7600 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 0.8852 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 3.6208 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 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 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 M END > 70602859 > 1.4 > 4 86 66 63 98 3 104 73 39 75 74 84 14 60 21 101 56 5 20 45 70 58 31 35 1 49 36 69 22 30 97 42 62 95 90 28 40 79 67 33 6 7 59 77 100 96 85 78 72 61 43 57 99 16 94 80 47 81 9 37 89 12 54 83 17 18 88 51 53 71 26 10 92 25 8 13 50 29 105 38 48 27 41 2 93 55 65 11 15 76 34 91 32 87 24 82 46 103 64 19 23 68 44 52 102 > 14 1 -0.65 2 -0.57 20 0.06 21 0.66 22 0.1 24 0.1 25 0.1 26 0.1 27 0.1 3 -0.19 4 0.09 5 -0.2 57 0.5 6 -0.2 > 14.6 > 5 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 3 1 2 21 anion > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0435506B00000004 > 22.7193 > 25.429 > 10670039 82 18041292039964480367 10764073 3 18267840880025585352 11135609 149 17201655350439569950 11595378 159 15719391716173984367 12633257 1 16226034626395321426 14251757 17 18343588451332554425 14347329 18 18041293122448959494 14363568 33 17395047634562930313 14848178 96 18041279851327302895 15210252 30 17896054268081617380 15238133 3 17822006558034188282 17093844 170 18263070050747135792 17868525 174 17751913619181628906 20645477 70 17775287183372068992 21388113 180 18198895001708606560 221357 26 18340777013428727671 22182313 1 18341619273172713680 22393880 68 18413393146087769879 23503958 25 18262811790274356035 3052486 1 18113899390095740628 341906 21 17968093148894301347 508706 21 18334857277136975867 633830 44 17489322883716630371 > 420.43 11.49 3.62 2.04 11.09 0.53 0.79 4.76 3.03 0.87 -1.1 -2.44 0.65 3.8 > 790.95 > 261.5 > 2 5 10 $$$$