20885163 -OEChem-04232409273D 61 64 0 0 0 0 0 0 0999 V2000 -3.0371 2.1619 1.3440 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 2.3258 1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 1.8594 -2.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 -1.3240 -0.7609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -2.6959 -0.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 1.3554 -0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 1.9889 -1.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -2.1812 -1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -1.7917 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -2.2300 -1.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 -1.8393 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 -1.2798 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -2.7381 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -0.0718 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 -3.6847 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 1.2501 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -3.7632 1.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 1.8933 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 1.9073 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 1.9510 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 1.9339 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 1.8727 2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 1.9422 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4566 1.9030 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 0.5784 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 0.7482 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 1.5568 -1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 -0.5516 -1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3656 -0.2198 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6688 -1.5117 -0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8743 -1.3456 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -1.7835 -2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -3.1987 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -1.1211 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.7881 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -2.9158 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -1.2372 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -0.8293 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 -2.2235 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 -1.1725 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -2.2044 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -1.7372 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -3.1276 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -0.1447 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -0.0725 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 -3.3617 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -4.6902 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3901 2.0835 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.3588 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -2.7878 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -4.0947 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -4.4744 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 0.9487 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 2.0090 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 1.8361 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 1.9130 3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 2.3553 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 -0.7008 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 -0.1109 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -2.3861 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -2.0900 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 18 2 0 0 0 0 3 27 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 53 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 20885163 > 1.2 > 2 28 61 42 17 32 24 87 6 83 60 4 78 59 64 37 97 58 86 67 34 9 65 18 95 66 15 68 94 47 21 99 70 74 82 75 71 1 85 7 81 26 20 54 96 3 10 45 49 69 57 23 101 90 52 48 16 19 33 102 91 88 25 35 92 5 43 22 40 27 62 56 100 30 98 76 36 53 29 50 12 63 77 13 51 80 8 38 44 14 79 41 39 84 11 93 46 72 89 31 73 55 > 37 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.27 16 0.3 18 0.54 19 0.09 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 0.1 24 -0.15 25 0.09 26 0.1 27 0.54 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.81 5 -0.81 53 0.37 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.55 8 0.27 9 0.27 > 9.6 > 11 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 19 20 21 22 23 24 rings 6 25 26 28 29 30 31 rings 6 4 5 8 9 10 11 rings 7 1 7 21 23 25 26 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 013EAEAB00000002 > 84.7122 > 55.837 > 10675989 125 16104433751791642196 108634 29 18410587184203773606 11285246 1 17264717732271342630 12156800 1 17541126562773620052 12422481 6 17830481692667348099 13402501 40 18337676416023139735 14251757 17 18335142002839492514 14279260 333 17984712121599880894 14787075 74 18413109459086766638 15721738 202 17774441715414315215 20764821 26 18119260699003329563 25265897 201 13335307373448868417 3052486 1 17751363008842789354 35225 105 16831445687815063393 354706 132 18117018631527015510 392239 28 18411708655402962155 463206 1 18271815643701795393 469060 322 17751388130423040539 508706 21 18188203307985611111 6287921 2 17703790284498537975 > 610.15 10.02 4.36 2.13 3.13 2.8 0.31 0.75 2.79 -0.16 -1.64 -1.26 -0.41 1.65 > 1281.772 > 343.8 > 2 5 10 $$$$