4489579 -OEChem-05211314353D 58 59 0 1 0 0 0 0 0999 V2000 0.4499 -1.8649 -2.4945 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -0.5662 -3.9636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.2378 -4.4247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -2.7329 -0.3441 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 3.7079 -2.0285 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -3.2381 1.9799 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 -4.6169 0.3923 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -2.6081 0.4618 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 -3.4868 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 -2.7446 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 2.1280 -1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 2.2713 -0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 1.0552 -1.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 0.3782 -1.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 2.9208 1.3516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 1.2576 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -1.0712 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 0.7786 -2.0498 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6793 1.5834 0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 -0.0563 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 -0.7587 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 0.5686 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.2505 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 0.5323 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -0.2972 -3.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 1.0906 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 3.2854 2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -3.3205 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 0.2671 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -0.7517 2.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -0.2276 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 0.7909 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -0.5041 2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 4.7855 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6411 0.5317 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -1.5754 3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 1.6943 -2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 -0.3241 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 -1.5343 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 0.7621 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4624 3.2075 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 0.3546 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 -0.4932 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2796 3.6343 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 2.9968 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4638 2.7952 3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -0.4042 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 1.3852 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 -0.9121 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 5.0709 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 5.3238 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 5.1197 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8809 1.5048 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1802 -0.2459 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 0.5499 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -2.2788 3.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -2.1702 3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.9280 4.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 9 2 0 0 0 0 4 10 2 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 23 2 0 0 0 0 6 28 1 0 0 0 0 7 28 1 0 0 0 0 8 28 1 0 0 0 0 11 26 2 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 24 26 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 27 34 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > 4489579 > 1.2 > 1 187 149 102 121 103 64 53 65 43 130 91 128 136 189 174 144 95 94 125 145 66 37 110 186 111 181 127 184 87 118 140 122 178 115 25 81 158 33 68 147 179 4 104 167 150 18 93 28 175 59 153 26 143 13 124 148 105 180 71 193 120 55 170 56 135 49 108 165 173 74 22 21 2 119 151 96 41 72 177 52 70 157 54 60 195 172 168 69 113 42 20 106 92 160 14 109 100 101 99 107 141 134 45 112 132 5 117 11 15 146 138 57 16 44 32 75 10 171 176 12 133 61 123 9 169 3 163 183 126 27 156 197 97 6 142 190 191 46 116 35 48 19 58 82 40 24 77 137 50 114 62 36 154 161 152 73 83 131 88 85 159 84 79 29 98 34 23 129 63 196 188 76 8 139 194 78 86 164 192 38 182 30 90 47 166 80 198 51 185 155 39 17 89 7 162 31 67 > 45 1 -0.29 10 -0.65 11 -0.57 12 -0.55 13 -0.73 14 -0.73 15 -0.87 16 0.12 17 -0.01 18 0.6 19 0.1 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 0.5 24 0.09 25 0.87 26 0.54 27 0.37 28 1.13 29 -0.14 3 -0.29 30 -0.14 31 -0.15 32 -0.15 33 -0.15 35 0.14 36 0.14 38 0.15 39 0.15 4 1.2 40 0.15 41 0.37 42 0.37 43 0.37 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.38 6 -0.34 7 -0.34 8 -0.34 9 -0.65 > 12 > 11 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 15 cation 1 15 donor 1 5 acceptor 1 9 acceptor 6 16 17 19 20 21 22 rings 6 24 29 30 31 32 33 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0044816B00000001 > 94.0654 > 55.914 > 10305334 12 18411694353282958657 10483366 6 17898538026826963327 11578080 2 16916525700036165999 11720765 8 10550232613680357543 12166972 35 17315062501264270495 12422481 6 17679028084556234497 12633257 1 18409165498109284244 12788726 201 17979385228270002013 13103583 49 18335137583761444648 14068700 675 18195510713998499503 14114207 22 17315891314325579815 14674994 50 17169804761402423412 14705955 166 18059857281104227193 14932701 244 13397767536308856908 14950920 106 18339350955268983072 15484559 13 13316522156879698906 15513586 35 18125415739753597512 161222 619 16311294846895485638 19315092 285 17684361042310635295 20554085 129 18129378195160748217 21033648 29 17417265336854445934 21591340 35 17339580188818308817 21796203 349 16443929192853743540 23559900 14 17700160740738801701 469060 322 16987424507369979863 > 694.82 13.12 4.89 4.32 16.14 0.15 3.2 -6.66 -13.72 -10.12 -1.97 3.11 0.16 -1.99 > 1401.348 > 414.6 > 2 5 10 $$$$