35026233 -OEChem-05102404313D 51 51 0 1 0 0 0 0 0999 V2000 0.0396 -3.8261 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 4.6272 -1.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 3.1500 -1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -1.6007 -0.5761 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0008 -0.2705 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 -1.9417 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -2.7521 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 -3.2262 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 -0.5358 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -3.6660 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.1239 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -0.2433 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -1.2754 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -1.5338 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 0.7766 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 1.9050 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 0.8134 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -1.7335 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 -1.0616 -1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 3.1768 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 4.3022 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 1.1029 2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 3.9367 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 -1.5993 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.5398 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -0.1243 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -2.8370 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 0.4022 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 -0.9348 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -4.5708 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 -0.8418 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 -1.1742 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 0.1488 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 -0.3420 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -2.5009 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -1.7002 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 0.3857 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 1.7002 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 2.1570 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 1.5407 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 0.8092 3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 -2.6494 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 -0.1274 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 3.5505 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 2.9282 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 5.1862 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 4.5736 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 1.5292 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7884 0.2054 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4619 1.8317 3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 4.4056 -2.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 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 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 2 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 35026233 > 1.2 > 1 76 62 91 52 99 9 11 30 96 23 87 61 49 77 10 37 54 32 19 89 101 46 94 38 69 2 6 75 103 67 24 70 14 45 86 71 78 35 51 109 85 34 25 93 57 12 8 102 3 72 21 50 16 4 33 90 44 95 83 100 56 26 59 13 107 27 68 79 29 106 60 108 36 92 73 105 40 18 81 98 7 88 47 65 17 63 28 20 97 43 66 22 5 39 55 15 82 84 74 41 42 64 53 58 31 48 80 104 > 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 46 > 0216753900000001 > 22.3712 > 40.655 > 10688039 33 18047760299435286515 11059048 146 17834687362839217149 11421498 54 18044953263672608186 13583140 156 18338521829566097779 15210252 30 18408895040097805756 15475509 84 17544471956051412003 16993438 75 17401480447352514925 20739085 24 18342460287857068919 4409770 3 17333361307964718966 474 4 18124856087785796303 > 455.72 7.93 6.45 2.08 14.19 6.35 -0.4 -2.33 -3.33 -5.66 1.88 1.53 1.39 -1.7 > 903.703 > 270 > 2 5 10 $$$$