5311211 -OEChem-03282406413D 51 51 0 1 0 0 0 0 0999 V2000 3.8738 -3.3495 -0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 1.9280 -1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 1.1680 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -0.0362 -0.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5122 0.5085 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -1.5033 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.0549 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -2.1625 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -1.7904 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.1199 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 1.9615 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -1.1472 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -2.1728 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -1.5626 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 -1.3839 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 2.8772 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 3.0069 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 -1.5371 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -2.2123 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 3.6099 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 3.4986 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2227 -0.7139 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 2.0782 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 0.5211 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.0513 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 0.3180 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 0.9902 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -1.3925 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -2.8690 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.3008 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 2.1786 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -0.0698 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 -1.5606 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -3.2513 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -0.4839 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -1.9715 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 -2.4598 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 -0.9911 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 1.8331 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 3.3012 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 4.0079 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -0.4595 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -3.2949 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 3.2121 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 4.6724 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 3.9297 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.0717 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0903 0.3687 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5541 -1.1051 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0166 -0.8969 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 1.0136 -1.2009 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 > 5311211 > 1.2 > 1 10 29 87 63 86 61 17 27 70 26 72 55 2 13 40 25 31 34 47 80 24 92 38 66 60 68 81 19 65 89 41 49 15 52 3 44 76 58 71 9 82 21 20 69 64 88 36 48 32 11 23 57 30 12 16 56 37 7 90 59 42 8 62 46 83 33 43 75 39 54 91 6 51 4 73 78 14 28 50 22 84 79 45 5 18 53 74 85 35 77 67 > 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 > 3 > 00510AEB00000001 > 18.1024 > 40.655 > 10064457 181 17758966917870339492 108634 29 18124312710441318182 10864689 126 18119515545799607221 12293681 4 17838895928441458950 12788726 201 18041000613527374146 13075007 39 17533510177826132163 13402501 40 18336260227750377761 13533116 47 18129945701926361361 13965767 371 17766535217234374656 15003188 3 18042401494826252473 15081414 286 18336550529349131289 15210252 30 17896047701018560316 15420108 30 17695050490329177952 17357779 13 18335698364518595431 1979834 28 18123185968483521985 221357 26 18411703153576411575 23352939 185 18341901787885087307 3014063 31 18408884040528317817 3524813 1 18410571807698088314 513532 50 17914628377817315421 > 455.72 11.36 4.76 1.33 19.92 3.5 -0.14 -7.89 0.78 -2.25 0.5 -0.45 0.71 2.62 > 900.747 > 270.6 > 2 5 10 $$$$