172287 -OEChem-05122413123D 43 45 0 1 0 0 0 0 0999 V2000 7.6421 -0.2630 2.1085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 -1.3158 0.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -2.8548 -0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -0.4520 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -0.6008 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4724 2.1902 0.3679 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3541 0.0203 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9810 0.5788 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 0.7981 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 -1.7026 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -0.5629 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.7243 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 0.6360 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.6872 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 0.6731 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -0.4885 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5465 2.9372 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 0.8065 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.6487 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 0.3076 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0761 0.8442 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 0.1600 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4543 0.6966 -1.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2474 0.3544 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 -0.0545 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 1.1701 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 1.1818 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4343 0.3183 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 0.7317 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 2.2377 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -2.6857 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 1.5649 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -2.5947 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 1.6382 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4351 2.9369 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5141 3.9791 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5293 2.5310 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 1.1625 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.5582 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 0.1540 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 1.1082 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 0.8473 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 0.2424 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 172287 > 0.8 > 1 161 97 33 168 203 107 117 221 96 69 159 208 110 103 64 65 101 134 137 185 214 71 38 128 218 144 31 224 121 195 133 207 124 202 215 174 186 47 141 145 94 242 109 176 43 92 120 85 90 17 230 102 26 177 200 166 57 217 76 30 211 210 178 68 142 181 180 227 197 44 228 147 53 73 86 61 118 236 87 114 66 232 18 155 204 138 95 88 151 52 63 231 2 11 51 54 156 150 19 83 192 111 12 216 115 193 201 59 35 146 187 136 16 99 70 209 100 140 77 237 62 34 81 106 199 171 167 182 98 235 91 55 172 78 89 93 165 119 233 191 226 205 143 75 80 23 225 113 6 196 135 164 157 194 198 104 21 84 24 189 39 152 116 79 153 32 213 139 240 9 212 179 14 41 67 184 130 29 190 169 3 27 154 74 160 108 82 10 238 72 243 25 8 123 28 20 13 234 131 162 206 188 22 239 105 60 36 129 149 58 40 158 126 50 241 4 15 220 219 48 222 148 170 223 5 7 49 183 127 163 56 46 132 229 173 112 42 37 125 45 122 175 > 33 1 -0.18 10 0.78 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.27 18 0.42 19 -0.14 2 -0.43 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 3 -0.57 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.48 6 -0.9 7 0.28 8 0.3 9 0.27 > 6.8 > 7 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 5 2 5 7 8 10 rings 6 11 12 13 14 15 16 rings 6 19 20 21 22 23 24 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0002A0FF00000001 > 70.8121 > 35.522 > 10 15 18040723541688817633 10299344 5 17894348900014301386 10411042 1 17907579478673560679 11315181 36 17060624421291188211 11719270 70 18201721735020044350 12236239 1 18041278855068703390 12838862 33 18340194208079146649 13533116 47 17489316244398830214 14251764 18 18114180852335216475 14294032 229 18191033309061000876 14729087 3 18273211980709516225 15183329 4 18342745117651253984 15419008 91 17846486059119244728 15461852 350 18202280334450422783 1577012 14 18114184168297726636 15778101 99 18411141338200744383 17093844 174 18273212032212038203 20157964 124 15123793998907851172 20281389 69 18186518826096511820 20554085 129 17846204541345880690 21267235 1 18269281334526335943 21859007 373 18130779045487799176 220451 1 17458343074352168458 23081809 10 18041279975833758110 23402539 116 18271524290147349030 23522609 53 17749973135908964868 23559900 14 17775283901900776994 3004659 81 18338242665313161540 335352 9 18412826910784898317 397830 11 16844157056003230458 4073 2 18113626715502277858 5104073 3 18196940083039973176 59755656 215 18202287974348091332 59755656 520 17095522924288178491 6327066 14 18336825270445168517 > 468.21 23.64 2.07 1.14 5.97 0.07 -0.17 -11.27 -3.19 -5.56 0.3 2.96 -0.1 -1.08 > 989.984 > 264.5 > 2 5 10 $$$$