49792299 -OEChem-05072410543D 46 48 0 1 0 0 0 0 0999 V2000 -7.2378 -0.6937 -0.9744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 3.8582 -0.0065 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -2.7768 -1.7571 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 -0.5085 0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 3.2003 -1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 2.2591 1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.9057 -2.7033 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9383 -1.1959 2.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 -2.9062 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.0629 -0.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -0.9069 1.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 1.8546 -1.0766 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5421 1.7350 0.3566 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8211 0.9349 -1.3077 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8211 0.2661 0.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1431 -0.4954 -0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2873 0.0590 2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9246 -1.3374 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -2.0586 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -3.0720 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -2.0023 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 -0.7202 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 0.0564 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.4355 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -0.6018 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9036 0.1190 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 2.1565 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 1.4981 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 1.5993 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 2.3480 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 1.3432 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 -0.1275 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 -0.9373 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 0.0614 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 0.8273 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 3.7627 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 1.6243 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 0.5526 -3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -1.3042 3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -3.9463 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 -0.1950 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 -0.1860 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 -1.7000 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 1.9464 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -1.6775 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 2.0604 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 17 1 0 0 0 0 8 39 1 0 0 0 0 9 21 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 46 1 0 0 0 0 M END > 49792299 > 0.8 > 1 226 19 209 186 206 18 204 57 29 7 96 42 107 148 203 130 211 5 161 72 198 69 3 113 4 218 14 75 196 127 76 33 121 13 166 83 124 160 210 111 202 62 50 120 173 70 79 147 64 73 229 184 9 150 182 123 17 187 200 100 28 49 63 85 125 101 136 168 90 86 56 43 104 178 11 159 82 59 94 197 167 15 225 185 108 38 131 61 10 153 81 112 16 222 155 77 116 115 228 183 39 32 133 99 205 207 190 215 135 58 146 52 103 227 162 67 89 139 36 40 217 157 208 140 34 51 216 152 164 98 118 6 84 93 154 158 65 66 199 102 2 74 221 78 213 122 21 144 48 110 87 179 193 180 27 142 128 134 95 20 177 169 119 71 31 172 224 45 191 151 141 214 24 114 60 47 223 176 35 212 97 174 219 109 149 92 126 91 201 194 80 8 12 163 175 23 171 195 132 181 88 105 37 189 129 117 192 156 55 188 220 68 170 41 106 44 46 143 25 30 138 22 165 54 53 145 137 26 > 37 1 -0.18 10 -0.57 11 -0.73 12 0.28 13 0.28 14 0.28 15 0.28 16 0.46 17 0.28 18 0.2 19 0.14 2 -0.18 20 -0.11 21 0.72 22 0.44 23 -0.14 24 -0.15 25 -0.15 26 0.18 27 0.18 28 -0.15 3 -0.08 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.56 40 0.15 41 0.37 44 0.15 45 0.15 46 0.15 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > 7.2 > 15 1 10 acceptor 1 11 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 5 3 10 18 19 20 rings 6 23 24 25 26 27 28 rings 6 4 12 13 14 15 16 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C52B00000001 > 54.971 > 76.147 > 10763959 59 18338809913980096486 10928967 22 11311773909222033957 11135609 149 16485304820292165260 11796584 16 10375603546623759227 12107183 9 18260819381195665066 12422481 6 18187641380033653972 12596602 18 17095806637085034737 12633257 1 16877666776834158903 13914758 101 12540691570845801099 14251758 9 13479128004346894723 14251764 30 8502367841345132945 14251764 38 18334865974372007725 14420673 8 8574714620269276921 14480069 147 12318920023071255653 15537594 2 11167938057144375981 15669420 48 14979376465876041795 16708801 149 18260556606290672997 173720 79 18409724088618204747 20715895 44 18337954476516577153 21304303 282 17273388742976547606 21792964 463 17463694551636122919 22149856 69 17988099833099834395 22950370 63 9727632804523369691 235170 7 15913055261789448349 23559900 14 18195544605090099119 2838139 119 18187359918464026005 3117164 225 18113617889465557026 341906 21 17750251303855496903 44317340 157 17916600730575087979 44880168 125 13479121402386082361 508706 21 18041574533455075245 513532 50 17560529408815565502 6371009 1 18410005546736650101 7918774 8 11819275512343764576 9981440 41 18187090521083428939 > 538.64 16.26 3.77 1.89 11.55 0.87 -0.09 7.97 -2.39 0.61 1.34 -2.58 -0.04 -0.12 > 1114.417 > 311 > 2 5 10 $$$$