24688020 -OEChem-04232417113D 62 65 0 0 0 0 0 0 0999 V2000 -3.9369 -0.9783 -3.0885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1622 -3.0002 1.4811 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -2.5693 2.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -4.4114 1.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 0.0858 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -2.1016 1.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 -0.3386 0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 1.5893 -0.5945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8596 -2.3252 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -0.6474 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -1.7507 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -0.0475 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 2.7995 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 3.7887 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7124 2.9476 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 3.1885 1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 3.0415 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 2.7384 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 1.8249 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -2.4269 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 0.4712 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 0.3153 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -0.8575 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 -1.3149 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -3.0817 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -1.5123 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 0.6485 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 1.1010 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -2.6246 -2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.4551 -2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 1.9078 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 2.0848 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -1.8298 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 -3.3958 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -0.4884 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 -0.1404 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -2.3125 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -1.8825 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 1.0345 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -0.4641 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 2.9668 2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 1.7673 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 4.6871 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 4.1326 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 2.1171 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 3.8564 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6044 2.3526 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 3.9482 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 3.9658 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 3.1433 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 3.5626 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 2.4357 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 0.9433 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 1.9565 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -0.7962 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -3.9486 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 0.1780 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 0.9737 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 -3.1456 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8031 1.5956 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8295 2.3957 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2555 2.7129 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 55 1 0 0 0 0 25 29 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 24688020 > 1.2 > 1 47 7 52 15 38 43 42 28 48 13 16 44 3 55 37 19 35 17 50 23 51 22 40 36 24 32 49 39 57 14 21 18 45 53 29 41 10 33 34 6 30 8 12 27 4 11 56 20 25 26 46 31 54 9 2 5 > 35 1 -0.18 10 0.36 11 0.37 12 0.37 18 0.3 19 0.3 2 1.45 20 -0.01 21 0.1 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 4 -0.65 5 -0.57 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 7 -0.84 8 -0.66 9 0.36 > 7.8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 6 20 23 24 25 26 29 rings 6 21 27 28 30 31 32 rings 6 6 7 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0178B59400000001 > 85.2693 > 35.54 > 10291535 26 18263928915910945074 10670039 82 18409447020857591244 10871710 139 18412538804436548845 10937287 8 18337675204726103474 11049842 53 17985531270220194258 11513181 2 18130788906294465263 12156800 1 17396761609733644027 12788726 201 18339633546641284506 13994607 96 18115025319919986023 14114206 34 18268970107683458149 14114211 80 17916312649827899929 14251757 5 18271528696857712564 14251764 75 18197223555140267273 14395042 70 15547176116327980065 14840074 17 18115602447645250477 14931854 50 18339065069059562253 15513586 35 16374969120418132804 15575132 122 18340492175461086173 15968369 153 18053672652583583801 161222 10 18266199299990585708 16991981 162 17918277523924127497 19319366 153 18263924332827185283 20764821 26 18198040530976134712 21033650 10 18341902930662976742 437795 83 17979930620619774716 469060 322 15719965742431343419 6034566 193 18041863768994857468 6608658 132 18342727551166331639 6700243 42 17417241181790004150 7288768 16 17894354384065403723 > 631.71 11.84 5.32 2.32 18.97 0.16 -0.43 9.89 -5.36 -4.43 1.97 -0.93 -0.84 -2.86 > 1312.536 > 358.3 > 2 5 10 $$$$