46948282 -OEChem-04162419433D 47 50 0 1 0 0 0 0 0999 V2000 7.2373 -0.3411 -2.2367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -4.2913 0.0580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 2.6092 -0.4252 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -0.8804 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 -1.1469 -0.8971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -3.4571 1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 2.7410 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 0.3916 0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 0.9544 1.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 -1.5963 -1.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5018 -2.0418 0.2869 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1787 -0.4310 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 0.1921 -0.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4315 -3.1164 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 0.9380 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 1.3540 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 2.6377 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 1.1472 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 3.7182 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 2.2185 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 3.4864 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 2.0025 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.6294 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -0.3640 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -1.7092 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 0.0589 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -0.8634 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 -2.6316 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 -2.2087 -0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -2.3845 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 -2.3788 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -0.8012 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6549 0.2869 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6779 0.8682 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -4.0149 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 -2.7556 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9383 -1.9107 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2838 -4.1445 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 0.1385 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 4.7110 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 4.3248 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 0.2185 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 1.5511 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 0.4082 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5224 -2.0362 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 1.1082 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -2.9281 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 37 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 22 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 47 1 0 0 0 0 M END > 46948282 > 0.8 > 1 172 196 153 80 43 88 98 55 107 128 63 142 117 170 166 112 222 247 22 66 94 238 48 175 36 56 75 246 8 132 197 154 139 135 194 254 116 4 219 54 217 113 160 193 201 248 118 251 176 11 235 81 39 61 26 263 93 86 29 137 53 169 230 182 186 224 126 129 253 111 77 187 96 164 3 211 28 185 101 173 215 239 157 210 51 45 250 265 232 71 204 179 183 67 120 231 209 184 177 257 91 19 144 138 38 161 65 14 178 95 149 110 47 207 143 213 268 97 68 202 140 124 199 171 21 35 244 108 220 212 245 15 266 109 90 227 152 114 146 191 84 195 181 18 57 243 218 100 32 119 33 89 168 115 42 85 225 58 237 9 105 145 141 99 241 188 150 103 234 167 260 121 25 102 64 229 122 259 127 200 123 203 41 242 46 262 30 155 264 69 134 190 52 73 72 249 216 82 159 70 223 125 233 162 34 78 267 130 12 7 133 261 165 206 87 31 49 148 192 104 252 20 228 83 44 258 189 37 92 151 147 163 6 136 23 27 5 76 256 13 50 59 214 221 16 198 60 40 24 208 62 226 17 174 158 106 236 131 240 156 10 2 205 180 79 255 74 > 37 1 -0.18 10 0.28 11 0.28 13 0.46 14 0.28 15 0.2 16 0.23 17 0.04 18 -0.15 19 -0.15 2 -0.18 20 0.09 21 -0.15 22 0.54 23 0.44 24 -0.14 25 -0.15 26 -0.15 27 0.18 28 0.18 29 -0.15 3 -0.08 37 0.4 38 0.4 39 0.15 4 -0.56 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.73 > 7 > 12 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 3 8 15 16 17 rings 5 4 10 11 12 13 rings 6 16 17 18 19 20 21 rings 6 24 25 26 27 28 29 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC5FBA00000001 > 64.4971 > 60.977 > 10677351 27 18189066437587637355 10692045 39 11743849036607504316 10883706 89 13613424493093191732 10928967 22 17917133997914692238 10981352 41 17846490465512532087 11197282 1 18410853265542798699 11455722 242 18335700521626497074 117089 54 18412271639721747351 11991303 11 17755858624147907077 12422481 6 17275101730140778669 13533116 47 18130782420904618097 1361 87 17896044398452551435 13690498 29 18114466669260619757 13782708 43 17774995782657287796 13911852 28 18413101754073614777 14117953 113 18341322358754042167 14251740 57 18342733048672209864 14347332 77 18410289168806891452 15361156 5 18189066325586756249 15419008 145 10879718629054413918 15799311 1 18338536178107042353 15927050 60 17978217272249644917 16989378 47 18334863848194216540 17909252 39 18411982473011932888 19246450 95 11238611250289716630 21196832 93 18409456903572389078 21307412 95 18051687754880447701 21599406 157 17749104452887441902 21682296 61 18273215305135243239 23379529 103 18336545031653732193 23559900 14 18118672456562469833 25122255 55 18411979187193113259 25222932 49 18342455916387282374 2748736 6 8502367815343181454 2838139 119 8790890665782856328 3089732 80 18412263938897905754 312425 54 17988642969561757593 437795 70 18408326600664990698 4435113 14 18058743381420899102 444735 86 18261948549298443146 50009960 94 18046317796632047802 5372103 7 16009609009164719884 57816373 69 17632573894122799349 7918774 8 18411419522483433017 7970288 3 18411696612504249903 8863177 126 18272084977096058448 > 570.96 19.28 5.02 1.33 1.76 1.08 0.24 17.64 6.92 -1.08 -0.41 1.44 0.34 0.97 > 1208.451 > 323.1 > 2 5 10 $$$$