70234986 -OEChem-04182404133D 81 85 0 1 0 0 0 0 0999 V2000 -3.3122 -0.6365 4.5320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -0.3551 -1.6674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 0.6663 -0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -1.9985 -1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 1.6917 1.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6582 -0.3040 -0.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6183 -0.3512 0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 2.1400 -1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 4.5734 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 -2.4864 -0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 2.1123 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -3.9285 -0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6396 -4.1618 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -4.8249 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -2.0327 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -4.3179 1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 -2.9161 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -1.6462 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -5.6625 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -3.6654 -1.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -3.3932 -2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 -0.7255 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -0.2633 -0.1049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2673 0.1645 -0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3928 0.3738 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -2.4744 3.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 -0.3065 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 -1.1711 3.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 1.3241 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 1.4498 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 1.6034 -0.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8340 1.8814 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5370 3.1674 0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 2.6559 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9733 2.8806 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.1763 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 2.5605 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 0.2231 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 2.2648 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 3.6490 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 3.5012 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6618 1.7628 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 5.7996 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0024 -4.2371 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4052 -5.8468 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -4.9019 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 -4.3174 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -4.9722 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -6.0749 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -6.2509 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -5.8372 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 -4.2657 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -2.6263 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -3.7112 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -3.6777 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -2.3323 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 -3.7505 -3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -0.4209 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -0.4507 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 0.8214 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -0.3792 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 -3.1540 3.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 0.6980 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 1.6275 -1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 2.7953 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 1.0687 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 4.1117 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 3.2714 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 3.6048 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8760 2.3670 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 1.9925 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 3.7161 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 2.6996 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 4.5768 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7787 -1.2054 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5329 1.6094 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8925 2.5593 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 0.8312 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1439 6.5424 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 6.1715 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 5.7158 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 36 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 30 2 0 0 0 0 6 38 1 0 0 0 0 6 75 1 0 0 0 0 7 38 2 0 0 0 0 8 39 1 0 0 0 0 8 42 1 0 0 0 0 9 41 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 22 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 26 1 0 0 0 0 18 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 24 29 1 0 0 0 0 24 59 1 0 0 0 0 25 30 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 29 36 2 0 0 0 0 29 37 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 38 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 73 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 70234986 > 1.2 > 1 12 46 15 27 51 58 30 42 55 53 38 50 31 35 4 59 49 16 10 39 17 13 45 44 29 23 33 34 61 22 52 41 56 40 5 14 60 19 57 9 21 2 48 43 36 62 25 37 26 8 32 28 11 54 47 24 7 20 6 18 3 > 41 1 -0.18 10 -0.48 11 -0.66 12 0.3 15 0.12 16 0.14 17 -0.14 18 0.57 2 -0.18 22 -0.14 23 0.34 24 0.57 25 0.06 26 -0.15 27 -0.15 28 0.18 29 -0.14 3 -0.56 30 0.57 31 0.06 32 0.3 33 0.3 36 0.18 37 -0.15 38 0.66 39 0.08 4 -0.57 40 -0.15 41 0.08 42 0.28 43 0.28 5 -0.57 6 -0.65 62 0.15 63 0.15 7 -0.57 73 0.15 74 0.15 75 0.5 8 -0.36 9 -0.36 > 10.4 > 14 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 38 anion 4 13 19 20 21 hydrophobe 6 10 12 14 15 16 17 rings 6 11 31 32 33 34 35 rings 6 15 17 22 26 27 28 rings 6 29 36 37 39 40 41 rings 7 3 10 15 18 22 23 24 rings > 43 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 042FB36A00000001 > 176.6249 > 71.164 > 10319688 77 17619065474483790334 10675989 125 17907019478481619248 11763715 3 17615702060409857260 11991303 11 18261106409137269502 12788726 201 18047729766465709115 13150687 139 18411974745848783463 14068700 686 18338232653565572885 14674994 50 17913492617024061891 15200665 1 18339356495507203936 15361156 5 18047200923860032436 15664445 248 17548412605603976927 15775530 1 18048066023744875523 16114785 44 18189047762817088050 16993438 75 18339079405676278164 21033648 144 17986956452385907036 21133665 82 18337390432148160174 23559900 14 17337571373170203221 3380486 145 17978237376099858299 3383291 50 18189891092593505809 376196 1 18190737540300278949 4058900 60 18262800635991340225 4409770 3 18261397814057470513 5080951 261 18058449992399847306 9981440 41 18409449167777249649 > 837.61 13.53 7.92 2.95 26.51 2.35 -2.95 -19.49 2.11 -8.3 2.8 -3.77 3.31 3 > 1789.891 > 464.3 > 2 5 10 $$$$