69125773 -OEChem-04162408333D 74 77 0 1 0 0 0 0 0999 V2000 2.8905 -2.8005 -1.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 -4.3315 2.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -2.2550 2.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -0.5179 -2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 0.8366 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 -0.7965 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 -1.3249 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 3.6546 -0.8712 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 -2.7287 0.8128 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6695 -3.5926 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -3.3828 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 -2.1863 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -0.1690 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -3.0883 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 0.4418 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 -0.5891 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -4.1668 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -2.4032 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -2.9922 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -3.0443 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -0.0744 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 0.7605 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -3.9715 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 -2.2080 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 1.0763 3.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -1.2144 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 1.3471 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 1.4848 -1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 1.4427 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8095 -0.4901 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 0.8595 -1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 2.8723 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 1.7428 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 2.3331 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 3.4780 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 3.6032 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 3.0933 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 4.0012 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 4.8147 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 4.9399 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 5.5456 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 -2.9497 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -3.3996 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -4.6550 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -2.3772 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 -2.4047 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 -0.9310 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 0.5946 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.8798 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -2.9145 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -4.1364 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 -0.3359 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.1937 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 -4.9455 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -1.7887 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -4.6242 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -1.4435 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 1.4887 3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3661 0.3377 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 1.8896 3.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 -2.2602 -0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 2.4753 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6566 -0.9788 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1916 1.4116 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 1.0075 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 -4.5349 3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 2.0879 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 2.9304 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 3.2005 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 3.4254 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 5.0661 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 5.2857 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 5.5000 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 6.5837 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 66 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 49 1 0 0 0 0 8 34 1 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 25 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 22 1 0 0 0 0 16 26 2 0 0 0 0 17 23 1 0 0 0 0 17 54 1 0 0 0 0 18 24 2 0 0 0 0 18 55 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 27 33 1 0 0 0 0 27 34 2 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 67 1 0 0 0 0 35 39 1 0 0 0 0 35 68 1 0 0 0 0 36 40 2 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > 69125773 > 1.6 > 1 38 115 94 144 188 153 109 171 128 136 66 102 159 46 20 193 67 83 146 8 194 85 17 90 156 82 166 88 163 9 103 18 108 167 172 42 123 96 89 187 64 28 190 2 93 70 180 164 152 79 29 13 179 137 43 84 55 170 140 186 48 57 36 117 30 110 119 191 148 62 97 173 44 31 32 195 80 81 91 184 53 116 151 138 92 69 130 178 145 59 192 118 177 133 125 139 149 58 183 157 16 121 15 185 111 162 131 14 141 147 127 105 75 124 106 24 71 100 78 174 175 114 99 158 68 135 160 45 181 129 132 26 107 150 112 134 47 40 21 39 126 154 19 182 113 101 168 165 25 51 34 72 120 196 65 3 50 143 63 155 74 73 95 49 37 23 86 122 76 161 5 12 7 54 169 56 35 4 61 22 189 10 87 104 6 98 11 176 33 52 77 41 142 27 60 > 58 1 -0.36 10 0.14 11 -0.14 12 0.3 13 0.3 14 0.28 16 0.1 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 0.66 21 0.54 22 0.09 23 -0.15 24 -0.15 26 -0.15 27 0.09 28 -0.15 29 0.4 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 -0.15 34 0.16 35 -0.15 36 -0.15 37 -0.15 38 0.16 39 -0.15 4 -0.57 40 -0.15 41 -0.15 49 0.4 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.5 67 0.15 68 0.15 69 0.15 7 -0.87 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.62 9 0.43 > 15 > 14 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 2 3 20 anion 6 11 17 18 19 23 24 rings 6 16 22 26 28 30 31 rings 6 32 35 36 39 40 41 rings 6 8 27 33 34 37 38 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 041EC68D00000001 > 146.8897 > 71.108 > 10439779 11 18267015051792707042 11204353 107 17617656996269305124 12788726 201 18193000537494521208 12925494 130 18123751946399689377 13617811 41 18341315774105349445 14251764 38 18339084795760131606 14950920 106 17314778823306914994 15264996 55 17538548925176561411 15320291 9 18409451396902459540 15320467 1 18411707616237258460 15721738 15 18266719377607033301 15968369 153 18201148957500629998 16112460 7 18047759191391798543 16628084 112 18338238159798074485 16708801 149 18336543824430519988 20764821 26 18268154325631201134 23398203 216 18121242908225503761 25265897 201 16982113570124318309 325973 47 18411703175145979252 3493558 16 18334860519404378367 354706 109 18053069910190675728 373842 8 18410005555152147606 437795 96 17189246635380286869 50080093 196 17832429696157922633 56638632 10 17546744002108841191 6036956 94 18409455816603246349 6371009 1 18338784642007262204 9961470 85 18053654781388422824 > 799.47 13.38 8.32 2.21 7.77 4.44 1.28 5.12 -1.16 -4.4 2.77 0.84 -0.43 -0.3 > 1719.401 > 436.3 > 2 5 10 $$$$