3232214 -OEChem-03292403463D 60 63 0 0 0 0 0 0 0999 V2000 -9.1397 -3.6053 0.6593 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 0.5375 0.4625 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -3.6907 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0635 1.3925 -0.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7900 0.5825 1.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4854 1.4512 -1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 1.5468 0.1235 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 1.3272 0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4768 -1.0843 -0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 1.9266 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 0.8698 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 3.0927 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.4002 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 2.6182 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 2.4139 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 1.3102 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 0.8002 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 1.5750 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 0.8334 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -2.1080 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -1.3267 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 0.5641 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 1.3389 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -3.4907 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 -2.7425 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 0.9249 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -0.2035 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5570 -0.2962 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0047 -1.1224 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4201 -1.3555 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 -2.1818 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0755 -2.2983 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 1.4687 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 1.2840 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 -0.0043 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 3.6013 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 3.8334 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -0.1518 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 -0.3021 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 3.4818 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 2.2602 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 2.8773 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 3.1644 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 0.8952 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 0.5944 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 1.9552 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -1.9678 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -2.0303 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -0.6136 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 -1.2360 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 0.1701 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 1.5514 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 -3.6320 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9024 -4.2608 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4279 -2.8722 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 -2.9632 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8425 0.4322 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 -1.0870 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3585 -1.4331 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5831 -2.9135 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 6 26 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 44 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 3232214 > 1 > 1 13 173 79 41 141 34 63 135 127 167 170 148 33 50 3 103 118 94 104 183 81 2 126 53 140 154 114 51 182 5 76 89 181 46 74 156 119 166 23 162 43 37 123 45 10 180 107 84 35 39 40 83 47 111 142 95 122 105 175 157 17 129 139 72 150 179 27 56 36 110 125 146 172 4 32 109 124 176 71 91 8 178 160 90 14 75 102 78 144 73 132 54 155 6 169 11 16 163 49 168 165 22 158 93 26 52 70 80 149 12 137 101 112 147 86 100 153 116 145 59 44 68 48 19 30 121 113 171 31 151 161 131 62 152 38 7 77 133 177 18 82 92 164 29 98 99 143 55 87 15 136 88 69 9 67 134 159 96 97 65 20 117 61 106 28 21 174 138 120 42 115 66 108 130 128 60 25 64 24 85 58 57 > 38 1 -0.18 13 0.37 14 0.37 15 0.3 16 0.1 17 -0.15 18 -0.15 19 -0.01 2 1.45 20 0.36 21 0.36 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.18 4 -0.65 44 0.37 45 0.15 46 0.15 5 -0.65 51 0.15 52 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.84 8 -0.73 9 -0.85 > 9.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 16 17 18 19 22 23 rings 6 27 28 29 30 31 32 rings 6 3 9 20 21 24 25 rings 6 7 10 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003151D600000001 > 76.6767 > 50.765 > 10 15 12031797985316879661 10066227 112 8214142954198275715 10280341 67 10951506864640873211 10625338 131 9583248223050666767 10669705 251 18342744026635323735 10693767 8 17968936375961101010 10740516 88 18115881861923791835 11408170 108 18202283633302538175 11463208 1 18341057302546864727 117089 54 18341619157145832174 12120059 9 18265311976435885937 125118 31 9583513226948758746 12539747 164 18336835183087613545 12539765 74 11169909463965450441 12661589 4 18410292493670494642 1361 4 18410857638109363922 13668630 136 18334292076610122525 13782708 43 18200872873013784972 13974486 7 17972308518380206938 14211702 104 18411705356851988110 14251757 52 9799692588746588679 14931854 50 17603577548454184843 15183329 4 16732973246238510465 15352257 5 18341895168966054302 15399244 5 10231762154729691887 15510800 12 18411142454924123759 16067689 302 18343024389278840551 16994733 274 9367336020754741245 17134984 74 18411703163168542622 18335252 98 18342457067201257272 19841028 212 18335699403837644322 2026 5 18340485682167256847 20721686 56 18411700998478950479 21033648 29 10663816386767068069 21130935 74 18270963440923617392 21362857 166 18260266331141795878 21424621 283 10375866381390008701 21585483 132 17897155832841508690 21781055 127 12463566289134269284 21792938 703 18260559930747593770 23569943 247 17976259037239311210 25025965 108 17988628706930701911 3383291 50 18337389439668349963 3711267 37 11169902871681157495 397638 26 11600006553052569799 44880568 143 17748819709720850269 49967989 163 17603596244267619507 504579 68 16515686641443945157 504843 32 12396306963329312897 54039377 194 18335702806363994999 5718773 13 18410856538407708685 58083652 198 15985090926141251201 6328613 192 7925625614117571071 9831232 110 18337671906570892142 > 625.84 30.02 4.08 1.36 30.99 3.1 -0.11 29.85 -1.26 -0.21 -0.53 -1.49 0.32 2.85 > 1304.921 > 355.9 > 2 5 10 $$$$