24825437 -OEChem-04242409473D 66 69 0 1 0 0 0 0 0999 V2000 1.7550 -0.5912 0.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 -0.8133 0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0563 -2.2219 0.5102 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6499 -0.8111 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.7888 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -2.0144 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 0.1059 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -1.6509 -1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.5541 1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -0.0298 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 1.5375 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.1974 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -0.5984 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 1.9822 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 2.4540 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 -0.3475 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -0.9895 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 1.0091 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 3.3433 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 3.8150 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5887 -0.9058 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -0.5748 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -2.2845 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 1.4238 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 4.2597 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 0.6318 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 -0.6311 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 -1.4033 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2163 -1.1544 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -2.9097 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 0.1776 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -1.3187 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -3.5991 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -3.2069 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -2.2347 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -2.6580 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3707 -2.0169 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -1.0739 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 -1.0384 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -0.2659 3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 1.0639 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 -1.6743 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7855 -0.1367 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 1.2850 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 2.1233 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -0.8190 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 0.7300 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 1.6548 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 3.6898 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 4.5285 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -1.9864 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 -0.4514 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 -3.0072 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -2.7924 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 -2.1049 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 2.3642 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 5.3195 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 0.9697 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -1.1041 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8078 0.4470 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -0.8690 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 -2.3239 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7436 -1.6486 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0180 -0.6747 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 -2.2363 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3847 -0.9485 -3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 20 2 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 M END > 24825437 > 1 > 1 26 32 87 62 76 34 82 59 108 91 8 73 61 51 101 17 40 49 93 57 109 47 77 50 44 96 79 39 94 99 54 83 29 45 75 110 41 84 27 58 104 52 103 35 9 19 13 3 68 69 89 64 66 86 36 88 90 60 71 33 55 46 72 107 14 74 85 56 111 22 28 38 6 30 105 80 70 100 11 95 25 42 24 106 65 48 102 97 78 53 10 81 16 92 12 37 67 7 98 2 15 63 43 18 21 23 5 20 31 4 > 29 1 -0.87 10 0.14 11 0.03 12 0.1 14 -0.15 15 -0.15 17 -0.14 18 -0.15 19 -0.15 2 0.51 20 -0.15 22 -0.14 23 0.14 24 -0.15 25 -0.15 26 -0.15 28 0.14 39 0.4 44 0.15 45 0.15 48 0.15 49 0.15 50 0.15 56 0.15 57 0.15 58 0.15 6 0.14 7 -0.17 9 -0.28 > 8.8 > 8 1 1 cation 1 1 donor 1 29 hydrophobe 5 10 13 16 21 27 hydrophobe 5 2 3 4 5 8 rings 5 2 3 6 7 9 rings 6 11 14 15 19 20 25 rings 6 12 17 18 22 24 26 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 017ACE5D00000001 > 93.4132 > 41.088 > 10930396 42 18195219283466952128 11578080 2 17534059958655689981 12107698 1 18335145250705043634 12788726 201 18261951856290911610 13134695 92 18336552715492954705 13583140 156 17972331865019729811 13726171 33 14491574709767968207 13911987 19 18334584567893059183 14289585 56 18266437915862617901 14787075 74 18333447629988538447 15439362 3 18122054571435804213 17349148 13 17774737457886845907 17492 54 18337392742202210029 17980427 23 17968676920822722525 18222031 100 18130785685285055907 20600515 1 17970943061505627097 20775438 99 17766528606931604767 21033648 29 17240762955861584137 23402539 116 18341903969480488763 23559900 14 17895202133763926650 283562 15 18264491693553893881 3493558 16 17240771687509187181 350125 39 18262533481152597208 5080951 261 17059186195842736094 5171179 24 18271515477344820225 6669772 16 18123176076999914873 > 591.83 12.17 3.83 1.85 3.4 4.66 -0.04 -7.06 6.24 0.27 0.01 2.17 -0.43 -0.98 > 1263.576 > 332.2 > 2 5 10 $$$$