70253599 -OEChem-05032421113D 86 89 0 1 0 0 0 0 0999 V2000 3.3925 3.9740 -3.4920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 0.1880 -0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 0.2531 -1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9399 -2.7616 1.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -2.9937 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6309 -0.8598 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0691 -1.1945 -0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 2.5255 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 4.7702 1.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -3.1598 3.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 -1.3242 -1.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -1.5101 -1.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 -1.6321 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 -0.3441 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -2.3392 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -0.6243 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -2.5777 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3772 -1.3320 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -2.4991 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -0.9161 -0.8986 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4496 -2.5190 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -1.6061 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -0.8045 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.9034 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3843 0.7714 0.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6716 -0.1752 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 0.9562 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -2.7515 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 -1.1507 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.6130 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7545 -1.1306 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 2.0126 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 0.0195 -2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 2.2318 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 1.2960 -3.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 2.3990 -2.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 2.8302 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 2.3281 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.9634 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 3.4614 2.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 -2.9779 3.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 4.2791 2.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -2.9616 4.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 3.4941 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 5.9082 2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7951 -2.3123 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 0.3782 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7894 0.1264 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 -3.2990 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6936 -1.7266 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 0.3153 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 -1.2636 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 -3.2694 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 -3.0484 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4428 -2.1827 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0919 -0.4420 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -0.5537 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -2.4802 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -3.5058 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -2.5995 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 -1.7003 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 0.0660 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -3.7176 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 -1.9629 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 -0.9019 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 -1.1925 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 -0.3289 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 -3.4686 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -3.6337 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -4.5988 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 -0.7988 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 3.1185 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 1.4095 -4.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 1.7019 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5414 -0.7226 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 3.7065 3.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 5.1419 3.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3624 -3.7563 3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 -3.1361 5.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1506 -1.9860 4.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 2.9642 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 4.1858 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 4.0513 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 6.4352 2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 6.6084 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 5.6167 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 41 1 0 0 0 0 5 24 2 0 0 0 0 6 31 1 0 0 0 0 6 75 1 0 0 0 0 7 31 2 0 0 0 0 8 37 1 0 0 0 0 8 44 1 0 0 0 0 9 39 1 0 0 0 0 9 45 1 0 0 0 0 10 41 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 31 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 74 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M END > 70253599 > 1.4 > 3 46 41 51 14 42 25 49 30 52 27 53 32 29 44 33 48 6 37 22 36 28 47 10 35 40 5 50 39 15 18 45 38 24 19 11 34 31 23 7 21 43 20 9 13 26 17 16 8 12 2 4 1 > 46 1 -0.18 10 -0.57 11 -0.66 12 -0.48 16 0.3 17 0.3 18 0.06 2 -0.56 20 0.34 21 0.3 22 0.06 23 0.57 24 0.57 25 0.57 26 0.12 27 -0.14 28 0.28 3 -0.57 31 0.66 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.18 37 0.08 38 -0.15 39 0.08 4 -0.43 40 -0.15 41 0.66 42 -0.15 43 0.06 44 0.28 45 0.28 5 -0.57 6 -0.65 7 -0.57 71 0.15 72 0.15 73 0.15 74 0.15 75 0.5 76 0.15 77 0.15 8 -0.36 9 -0.36 > 15 > 14 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 19 29 30 hydrophobe 3 6 7 31 anion 6 11 13 14 15 16 17 rings 6 26 27 33 34 35 36 rings 6 32 37 38 39 40 42 rings 7 2 12 20 24 25 26 27 rings > 45 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 042FFC1F00000003 > 152.5779 > 71.146 > 10675989 125 18117851112454095828 11377469 6 18262803943817583966 11456790 92 18339092519171717739 12788726 201 18199770092920860404 13560911 43 18040435464598306558 18365409 1 17624989231002653317 19301679 30 18057051198350080534 21792938 324 17988630858192027721 3552219 110 18263067861352935074 376196 1 16337504425506284320 4112364 45 13829841439860990147 42626532 9 17485356782567917578 6086070 43 18057901314834104519 70251023 43 17168141213400299612 > 865.16 17.1 6.88 3.96 52.15 8.38 -1.7 -20.13 -3.38 -6.44 -5.53 -7.68 1.6 -4.66 > 1818.855 > 485.7 > 2 5 10 $$$$