8636028 -OEChem-05112410003D 46 48 0 1 0 0 0 0 0999 V2000 -6.2464 3.2164 -0.7533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 -1.8295 -0.7417 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 2.2802 0.6172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 -1.9017 0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.6407 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -0.1710 -0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 -2.0111 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2528 -0.7123 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -1.4488 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0661 -2.6072 1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -1.3614 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 0.4851 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 -0.6949 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -0.3012 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 -2.3777 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2951 1.6999 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0606 0.5200 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 0.3093 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4862 1.7174 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 1.9204 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -0.2090 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7347 0.5413 -1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -0.5246 1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 0.2257 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 2.9013 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 -0.3073 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 -2.7417 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -2.8153 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -0.4650 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -2.1533 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -2.7492 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 -3.5833 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 -1.9493 2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 0.5082 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 -1.6205 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -3.3827 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 2.6250 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9885 0.5184 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 -0.3766 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2288 0.9587 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 -0.9390 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 0.3957 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 3.1279 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 2.4964 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 3.8341 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 -0.5528 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 8636028 > 0.8 > 1 98 175 60 191 80 131 202 153 200 151 87 70 169 71 137 16 33 209 28 168 53 73 119 250 210 90 226 49 133 232 155 218 30 247 181 68 142 157 106 56 50 180 192 113 118 52 201 177 156 21 147 135 231 172 249 214 252 54 173 215 95 45 212 229 219 186 228 162 143 217 93 69 132 174 145 65 150 9 238 134 12 62 196 82 63 190 91 17 207 111 159 37 100 88 242 236 221 92 59 223 254 13 112 4 67 78 144 86 61 211 220 148 138 47 32 41 198 253 235 239 2 149 6 46 99 203 161 8 115 194 81 164 94 182 213 140 34 36 58 167 89 29 44 107 43 188 179 42 123 158 77 204 163 97 244 121 5 7 171 125 248 25 154 26 184 241 40 120 195 176 130 139 127 51 166 170 128 24 193 75 19 76 129 245 109 122 216 79 240 199 246 206 101 10 187 222 18 227 35 165 160 110 117 31 103 104 38 152 225 197 183 72 185 39 114 237 233 20 27 116 178 230 96 141 64 85 108 48 243 105 136 22 124 3 189 224 84 234 15 11 57 146 66 83 55 14 208 102 74 251 23 205 126 > 36 1 -0.18 11 0.05 12 -0.15 13 -0.15 14 0.44 15 -0.11 16 -0.15 17 -0.15 18 0.12 19 0.18 2 -0.08 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 -0.15 28 0.36 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.24 6 -0.57 7 0.41 8 -0.14 9 0.45 > 7 > 6 1 3 acceptor 1 4 cation 1 4 donor 5 2 6 11 14 15 rings 6 18 21 22 23 24 26 rings 6 8 12 13 16 17 19 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0083C67C00000001 > 93.0417 > 30.447 > 10319926 262 18260824951235251131 10763959 59 18342461452125138988 11089746 13 18341043090393612583 11135609 149 16771570377453951564 11135609 99 9294749562363298584 11545043 162 18188776170486103691 11646440 116 17560809852446256538 12596602 18 15647063685151598933 12778500 126 17386001716093288320 13402501 40 18412823569226696653 13583140 156 18411143567036187163 14251758 9 18131353033596282890 14466204 15 18413387622843853210 14790565 3 18266185105228855052 14840074 17 14129053733666005171 15142383 8 18187076253159431068 15183329 4 18409730651180111240 15238133 3 18335138700721531650 15537594 2 12468632850249510032 1601671 61 18413392029780985550 16112460 7 17983586208559930585 16994733 274 17386864974893455388 17844677 252 18264495155255342554 20028762 73 17775565338644853188 21033648 29 18272362117981197792 21279426 13 18270130015320542446 21298829 104 18058169432409881217 21315763 129 18340203093886057479 21709351 56 18130504223166977455 21859007 373 18341598314054764064 23522609 53 17096106739503694038 23559900 14 18343579638355347977 23569943 247 16986896548975055878 2838139 119 18341323449185072565 335352 9 18344145904366062548 4073 2 17967821565159013882 4144715 1 18261403290162281138 508706 21 18335421262293488869 59755656 215 18271811185921530486 6328613 192 18186806915349251788 9981440 41 18408325467632524507 > 519.97 17.92 3.09 1.23 0.09 1.08 -0.18 6.43 1.3 3.71 -0.46 -0.28 -0.3 2 > 1093.917 > 295.1 > 2 5 10 $$$$