519187 -OEChem-03282405213D 49 49 0 0 0 0 0 0 0999 V2000 2.4164 -1.3878 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 0.3721 1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 2.0387 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0577 -0.4948 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 0.0575 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2560 0.3888 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 -0.8235 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5785 -0.1218 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -0.2482 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8016 0.7674 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -1.1286 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1007 0.1815 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 -0.5352 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2811 1.1043 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -0.7966 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9705 0.3445 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -1.3454 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 0.9451 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7766 -0.7450 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 0.4003 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4149 1.0266 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -1.4977 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 -0.6083 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 1.0402 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 0.2299 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0746 1.4046 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.4623 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -1.7944 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -1.0250 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4587 -0.2548 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7780 -1.1189 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -0.1008 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 0.7435 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9104 0.9315 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6223 1.7505 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -1.2595 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -2.1347 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2944 -0.7937 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0029 0.0169 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -0.4554 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 0.4666 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2000 0.6675 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4234 1.2641 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1308 2.0785 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.7831 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 -2.2374 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.8332 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 -1.2022 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0438 0.8024 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 2 49 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 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 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 M END > 519187 > 1 > 1 34 98 208 32 154 160 171 39 188 80 27 210 139 29 111 14 54 169 78 89 181 168 97 123 180 104 134 59 127 198 68 112 25 100 76 65 165 119 17 60 3 31 115 74 150 201 15 35 99 185 148 141 163 145 162 50 155 142 6 167 88 152 184 64 102 173 51 84 194 67 70 48 177 159 19 132 92 161 13 110 20 175 170 118 207 37 52 53 87 156 30 42 63 186 81 190 199 24 96 122 129 95 5 143 172 8 26 16 164 209 128 83 114 197 85 72 79 212 133 176 126 211 149 47 137 189 107 58 49 94 146 103 73 200 106 61 178 183 124 33 213 205 151 153 77 147 174 12 131 191 108 193 140 179 55 187 71 203 38 182 196 136 66 75 109 192 120 36 23 138 22 158 82 93 101 206 135 28 130 204 40 21 121 166 56 9 86 157 202 195 43 44 117 45 18 116 46 41 2 57 91 10 90 7 113 105 4 62 11 144 69 125 > 16 1 -0.36 13 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.09 21 0.63 3 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 > 12 > 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 21 anion 6 15 16 17 18 19 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0007EC1300000001 > 36.9683 > 30.504 > 10 15 18408041810432105615 106641 1 18259705606181490691 11315181 36 17632581544810032723 11638347 137 16370722617058184338 12592606 108 8574710200663162925 13668630 136 8214150668244415064 14026016 60 13470143856319406092 14202775 3 8214136375121794769 14216079 64 11025792098388160320 14251764 18 18334293188457844343 14251764 46 15213020445153543067 14344974 52 15913318131146830027 14428016 248 17560806524838411385 15061470 23 18410573952517245289 15247644 1 12829208871824005777 155225 1 17989205957948311872 15690457 1 12324240576985932729 15773216 30 14404638562695179589 1754911 235 14476958979019803897 1818759 1 10881403128160182041 20735858 18 16226045591441501123 20812841 46 18333728006102649970 21095123 145 16917347070515341783 21130991 4 10303552584860134924 21150785 3 14836405839192158711 21267235 1 8286201648006755759 21362267 313 18267584603458703867 221357 26 12967134917599984162 22224240 67 18040714779196125379 246663 6 10953458522926583727 28498 318 9223232940750835283 33684 2 13045944604307025203 5758199 1 17989208127845916487 59521099 67 10015575117451804178 59682541 35 18113903771505480761 67123 10 18342176670741080423 8209 1 12391510880701996935 > 414.56 37.78 1.31 0.91 76.19 0.17 -0.05 17 -10.84 -1.93 -0.01 -0.89 -0.01 -0.51 > 813.047 > 249.1 > 2 5 10 $$$$