49837903 -OEChem-04162417423D 60 63 0 1 0 0 0 0 0999 V2000 5.6313 -4.2638 1.3736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 1.4083 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -0.1208 -1.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -2.2024 -1.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 1.0404 1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -0.3896 -0.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 0.0547 -0.8907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 0.8241 -0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 -0.0743 -1.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 -1.7933 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 -1.2257 1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 -0.9197 -0.8022 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4146 -2.1898 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8504 0.0783 1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 0.1423 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -0.4131 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -1.0864 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 1.0762 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -0.0178 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -0.9104 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 -1.0342 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 2.2841 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -1.0240 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 0.9621 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 2.2291 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -2.0413 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 3.5146 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 0.8889 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 -2.0339 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 -3.0393 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 3.4046 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 4.6902 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -3.0351 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 4.6352 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 0.5819 2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3934 -2.0796 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 -2.7314 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 -0.9967 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 -1.5663 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1723 -1.7570 3.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 -3.1228 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4814 -2.4378 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 0.8875 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8001 0.4165 3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 -0.0471 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 0.5239 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3378 -1.8298 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 1.7561 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.0724 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 3.5761 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 1.6249 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 -2.0400 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 2.0591 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -3.8059 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 3.3696 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 5.6483 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 5.5504 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -0.3768 3.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 0.4332 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 1.2917 3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 25 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 23 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 31 2 0 0 0 0 26 30 2 0 0 0 0 26 49 1 0 0 0 0 27 32 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 33 2 0 0 0 0 29 52 1 0 0 0 0 30 33 1 0 0 0 0 30 54 1 0 0 0 0 31 34 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 49837903 > 1 > 1 123 96 30 37 13 105 126 9 113 51 5 107 46 24 63 59 3 79 26 121 49 98 85 109 119 76 57 125 52 50 39 23 66 115 124 93 58 72 16 84 10 91 69 95 73 71 64 127 15 90 78 81 75 54 25 118 104 103 108 7 77 83 4 53 40 20 61 38 106 101 97 80 117 99 6 8 92 110 45 35 32 116 55 14 65 29 47 28 18 68 33 42 86 48 27 112 88 94 89 100 31 21 122 43 19 22 67 120 44 62 87 82 12 2 114 60 56 70 36 102 17 111 74 34 41 11 > 42 1 -0.18 12 0.36 15 0.66 16 0.14 17 0.72 18 0.13 19 -0.02 2 -0.65 20 -0.3 22 0.05 23 0.31 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 0.28 4 -0.57 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.5 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 0.33 8 -0.57 9 -0.62 > 9 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 9 acceptor 3 11 13 14 hydrophobe 3 2 3 15 anion 3 7 8 18 cation 5 7 8 16 18 20 rings 6 21 23 26 29 30 33 rings 6 22 25 27 31 32 34 rings 6 9 19 21 23 24 28 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 02F8774F00000001 > 115.9476 > 66.064 > 10675989 125 17914059960798826960 11421498 54 18337963290290459466 11456790 92 18338241445626761241 12788726 201 18267309725272334198 13009979 54 18193834843846032030 133893 2 17484481824429961476 13583140 156 18335987562442837175 14068700 675 17988914536428769177 14950920 106 18198366103105032931 15439362 3 17837768199301457244 17980427 26 18053924424004131140 19319366 153 18263089967291008310 20642791 105 17977091371799269476 21639891 77 17770764733703137784 23559900 14 17894911854399755903 244849 19 18115871965706406561 24941158 1 18191594248694291299 3411729 13 17416386866087901848 376196 1 16910587465346968760 4058900 60 17836082651890884996 4073 2 17240492420151213303 42626532 9 17967823747445394905 513532 50 18041268980421860915 57527293 21 16771791478861975686 5895379 119 14619702001747266787 6086070 43 18272922822389520341 79837 15 17261032121912486528 9841814 1 18201726175561943436 9896288 288 17621872098901292962 > 678.75 14.56 5.1 2.35 21.91 4.04 -1.24 -12.91 -0.37 -7.31 -2.95 1.31 -0.16 0.39 > 1471.753 > 371.3 > 2 5 10 $$$$