17393542 -OEChem-05072400533D 35 37 0 0 0 0 0 0 0999 V2000 7.2135 -2.6112 0.7622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 2.8930 0.3708 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -0.1717 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 -0.7514 -0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 1.4889 -0.1518 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 0.3488 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8728 0.2506 0.3465 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 0.7177 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 -0.2402 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 1.4144 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.9074 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 -0.0921 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 0.4270 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 2.0544 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 -1.5731 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -1.2568 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 1.1541 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3414 -1.1752 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 1.2357 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4411 -2.4592 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 0.0711 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 -1.9919 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8891 -0.6403 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 1.3514 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 1.6661 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 2.4190 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7015 2.5839 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -1.9448 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -2.2242 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 2.0831 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 2.2057 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 -3.5119 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9586 0.1501 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5780 -2.6644 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8725 -0.2256 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 17393542 > 0.8 > 1 139 56 97 172 199 125 186 110 207 85 142 7 193 198 70 178 91 102 202 57 39 197 189 132 89 118 156 162 184 147 35 10 205 190 34 92 90 196 49 88 100 201 65 173 180 28 113 99 177 195 134 96 138 168 31 82 141 44 24 183 154 185 71 191 163 137 66 161 119 150 52 174 20 80 152 127 171 21 145 129 72 140 74 106 109 131 126 79 167 32 46 15 157 124 135 45 158 25 22 166 83 60 40 146 194 143 116 93 58 128 73 175 67 151 75 78 192 204 23 148 112 50 62 13 95 117 19 86 155 115 203 4 104 37 120 8 55 200 160 12 136 26 30 33 53 121 76 209 27 18 182 133 61 144 187 14 149 165 176 108 11 208 94 164 77 3 38 36 114 9 105 98 41 6 153 16 107 81 179 169 68 2 17 69 5 64 170 123 84 42 159 59 188 47 181 130 122 101 54 29 63 111 43 48 206 87 103 51 > 33 1 -0.18 10 0.44 11 0.34 12 0.08 13 0.57 14 -0.11 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.16 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.49 6 -0.57 7 -0.62 8 0.17 9 0.36 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 2 6 8 10 14 rings 6 12 16 17 18 19 21 rings 6 7 9 15 20 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0109678600000001 > 56.1233 > 35.53 > 10 15 17775282790037061828 10595046 47 18408608063363343380 106641 1 18342735248259610544 10939801 23 18270681004069242254 11315181 36 18412267251056091377 11524674 6 16630527358311112447 11646440 116 16128653042672096304 11724838 91 18336265726226570548 11991303 11 14201409316908674745 12166972 35 17968098646268155844 12236239 1 18259987071634772276 12596602 18 18411134710992581464 13073987 5 18341610396103378328 13533116 47 18261113002387146540 13668630 136 17022905661572507371 13862211 1 18407762538219496039 13914758 101 16877937209771984589 13964095 4 8142088667311786304 14211702 104 18336273374877899018 14251732 16 18341894121453054440 14251757 52 11024109837108117718 14251764 18 18412545440034420614 14394314 77 18409733933374051561 14428016 167 18043243549499959530 14461889 52 18340200895416365658 15183329 4 11097849683904517740 15188451 53 18334855013477941500 15716309 27 18342457049430271559 1768 4 16486960852750269840 17780758 139 17918280857583504129 17857418 61 18407762542530281011 18222031 100 16298109766202588316 20028762 73 18408885105971059258 20526848 3 10519984872305972010 20621476 66 9583520923160732143 21130935 74 18340765932734838314 21197605 99 18412263943952950558 21585481 151 18124029024100548762 21623969 137 17561087994723530702 2215653 11 13695586650788483520 22224240 67 16056880243288263421 23035841 295 18409731772646506379 23081809 10 17968389974158039756 23522609 53 18122378810790302033 23559900 14 18339355383717758169 23569943 247 17461713996862575026 3004659 81 18040994085672741577 3383291 50 18114186397233741203 34797466 226 17418383523601827324 3663271 9 18343022173185881664 439807 62 18412262835022427401 5104073 3 17773887393358543162 5283156 175 18260831497123819921 559249 180 18408041797942608781 5718773 13 18408321094432241355 59682541 35 18059571442788844496 7495541 125 17988922293050041728 96874 4 18333444344091332394 9996256 80 18411418397697808744 999808 66 17822583810803985051 > 452.37 23.02 2.7 0.75 12.28 0.16 -0.01 13.98 -4.11 -1.54 -0.38 0.39 0.03 -1.1 > 957.4 > 255.3 > 2 5 10 $$$$