54693348 -OEChem-03292404053D 38 40 0 0 0 0 0 0 0999 V2000 2.0501 -0.9765 1.7943 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -3.5584 0.5055 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4373 0.6494 -2.1201 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 1.7743 2.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 3.2622 -1.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -2.8052 -0.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 1.1098 -1.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -1.3128 1.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -2.1448 -3.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 0.1213 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 0.3799 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -1.1902 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -1.9001 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 1.6266 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 2.5877 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2531 2.3589 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -3.3566 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -0.2621 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -2.4672 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 1.8090 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -0.3212 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 0.8325 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 0.7143 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 1.8682 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -1.7175 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 2.9185 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 0.9017 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 3.5641 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 -2.9715 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -4.3352 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -1.1846 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -1.1326 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 0.8913 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 2.7152 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 3.4889 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9668 2.5205 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 3.6098 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 2.6750 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 31 1 0 0 0 0 9 25 3 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 24 34 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 M END > 54693348 > 0.8 > 6 134 225 37 223 190 88 165 156 2 48 169 81 27 188 194 76 183 174 54 162 189 55 94 13 28 130 220 224 79 112 91 176 99 232 14 196 163 107 139 228 47 240 234 198 78 38 138 201 62 121 199 11 126 193 5 83 96 214 239 15 50 140 56 18 177 59 233 71 53 133 73 66 1 33 87 119 200 77 135 40 238 10 19 22 213 4 80 32 142 161 219 155 45 167 29 137 192 90 43 235 204 181 95 197 17 26 186 7 215 104 116 64 120 108 123 31 175 159 178 3 152 236 35 9 149 100 147 41 153 216 136 39 89 151 145 60 61 111 65 195 12 143 160 72 70 127 206 185 16 34 8 125 44 58 222 132 182 24 117 67 144 218 84 170 21 57 98 150 101 191 63 148 25 49 211 86 105 227 157 229 166 205 103 184 51 208 230 179 168 241 42 172 146 36 131 93 207 23 129 92 226 171 180 74 187 237 110 20 203 30 102 158 231 114 173 210 46 124 164 118 141 154 106 97 209 85 115 113 202 69 122 52 217 221 75 82 128 68 109 212 > 33 1 -0.08 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 -0.14 16 0.62 17 0.29 18 0.12 19 0.57 2 -0.29 20 -0.14 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.54 26 0.14 27 0.37 28 0.15 3 -0.19 31 0.37 32 0.15 33 0.15 34 0.15 38 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.56 > 5 > 9 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 11 12 13 rings 6 18 20 21 22 23 24 rings 6 7 10 11 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 03428DE400000006 > 56.235 > 45.742 > 10165383 225 17612081123421852219 10928967 22 10303813224275291669 11221954 11 18341622554464800682 11640471 11 18115293596303726554 12156800 1 12166814834040314018 12633257 1 17532067510616408968 12788726 201 17975406129701198531 13134695 92 17684083587259887035 13965767 371 17530964683046722172 14957384 54 17822566209252253040 150020 26 13407899330096516017 151778 21 18262254226199296441 15210252 30 17618536206038359676 17974551 9 14709700215083111005 17980427 23 17699531832935627378 20567600 299 17762321523435749873 21860390 5 18198053677781610046 22749437 52 18410567392640578137 238 59 17346603010129215478 469060 322 17829345914240649075 474 4 18263922151316101513 5048184 11 18334580191126419777 5252454 2 18269014113754277449 550186 7 17615997811973995300 6328613 192 18335134320176871040 7808743 9 18046359783746704952 9981440 41 18267568264538375875 > 502.94 8.65 4.45 2.34 10.09 0.94 -0.73 -8.69 -1.54 -2.31 -0.04 -1.46 0.08 0.54 > 1067.228 > 283.8 > 2 5 10 $$$$