70173002 -OEChem-04242404303D 49 51 0 1 0 0 0 0 0999 V2000 5.4414 2.0070 -0.8468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 1.7070 1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 -1.1609 1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.9005 -0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 1.1601 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 0.1550 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 -0.0343 -0.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8849 -0.3313 0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 0.5069 -0.5302 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1754 1.0983 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -0.0766 0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2455 -1.2864 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 1.1807 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 0.5471 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 1.8091 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -0.4589 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 0.8234 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 -0.3879 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4840 -0.5839 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 0.3659 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -1.7106 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7399 -0.4206 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8574 -0.2030 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 -2.2797 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0104 -1.5259 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 0.6062 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 1.9353 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 1.4727 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -0.0812 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -2.1973 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 -1.4773 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -0.9704 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 0.0310 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 1.3600 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 2.6402 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1243 2.2329 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 -1.3325 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -0.8019 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 1.3663 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 0.0648 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 0.3569 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -2.3123 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8348 -1.2832 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6824 0.4889 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 0.3707 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -3.3092 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 -1.9689 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9858 -1.2053 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7360 -0.2310 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 70173002 > 0.8 > 4 118 148 117 175 185 172 238 157 104 169 142 164 216 11 108 226 198 49 205 97 76 145 122 61 204 203 193 119 239 155 235 184 181 72 228 197 100 95 64 51 112 206 201 233 241 55 177 94 130 52 71 67 161 191 146 158 237 207 139 103 153 189 79 40 179 240 173 137 220 53 136 199 128 98 140 114 224 126 20 195 150 232 96 18 171 33 82 218 182 212 58 170 35 178 37 202 90 221 192 43 38 176 42 133 160 65 74 156 167 132 131 151 105 115 86 46 236 66 219 39 183 165 163 123 81 125 89 208 135 209 62 59 28 194 87 91 26 69 73 174 29 168 227 138 57 215 225 113 121 10 78 44 210 36 102 162 41 120 217 186 129 124 159 31 54 107 234 211 85 25 106 23 70 99 1 30 229 127 17 166 63 101 21 13 152 2 110 56 27 116 231 50 180 213 75 188 9 196 80 14 68 187 84 134 15 47 141 6 111 214 60 83 154 22 3 45 230 143 16 190 200 48 34 92 77 24 88 5 7 149 223 19 8 32 144 93 147 222 109 12 > 32 1 -0.18 11 0.3 12 0.27 13 0.57 14 0.3 15 0.3 16 0.37 17 0.37 18 0.1 19 0.57 2 -0.57 20 0.18 21 -0.15 22 0.33 23 -0.15 24 -0.15 25 -0.15 3 -0.57 32 0.36 4 -0.9 41 0.37 42 0.15 45 0.15 46 0.15 47 0.15 48 0.36 49 0.36 5 -0.66 6 -0.84 7 -0.73 8 -0.99 9 0.33 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 6 cation 1 7 donor 1 8 cation 1 8 donor 5 4 9 10 11 12 rings 6 18 20 21 23 24 25 rings 6 5 6 14 15 16 17 rings > 25 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 042EC14A00000004 > 71.9742 > 55.821 > 10 15 11312053266615732597 10299344 5 18412829083763776821 106641 1 16271920532446227890 11524674 6 16988560225894347439 11638347 137 13542470868959190093 11719270 70 18060701675896157118 12166972 35 18334296474176878348 12236239 1 18333734597880553364 12516196 113 18201716250108904032 12592606 108 18342734153038019519 12616971 3 16271917251065281741 13533116 47 18410855473704251144 13540713 4 14564250391568780724 13540713 5 16556756814818997077 13668630 136 17385445427676588075 13673619 4 18410854347790219604 13685833 64 18410573980993718418 13885169 127 18260546685332430669 14123256 10 12757147983376582615 14178184 131 18198626725947754527 14216079 64 18343018874292392711 14251764 18 18131072640946049593 14251764 46 18408885143997172980 15183329 4 13551192173515367103 15475509 35 18269822156781875290 15510794 2 17894633686706307027 15849732 13 17603585244534724607 16120349 18 18261672674557990956 17134984 74 17530964679205929674 18006028 8 18060418019439796473 21150785 3 16660082204531183878 21267235 1 18343022176921542828 21344244 181 18040439867430779210 21792934 111 18201991123288650280 22224240 67 15051728690243561989 22956985 138 17342675361954911814 23035841 295 18342457045145879662 23522609 53 18128001721733777393 23559900 14 18339354296326017801 23576562 1 12758021025125759867 249057 3 15791735235207342207 28498 318 18408600345417434255 3004659 81 18261108557143143250 335352 9 18343580772411168207 3411729 13 16844149342637593536 34797466 226 17385723629888323516 4073 2 17968944226602070730 4098825 35 18113615651518518397 4325135 7 18408042927534903588 439807 62 18335701624504450130 46194498 28 17458624545081378788 465052 167 18272932713688490806 5104073 3 17917989447872944472 5283156 175 18334859407092426309 5385378 56 15410620246591161254 59682541 35 17203321230735450530 999808 66 18041009449018959307 > 479.71 22.71 1.86 1.01 26.77 0.04 0.09 9.9 -0.73 -2.7 0.28 0.02 -0.22 -0.55 > 994.641 > 274 > 2 5 10 $$$$