10359050 -OEChem-03262313323D 42 45 0 0 0 0 0 0 0999 V2000 5.5715 1.8379 -0.2821 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 2.5586 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 -4.3998 0.6526 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 0.2685 -1.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -1.7229 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -0.3931 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 -2.3774 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -2.6906 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -3.4270 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -3.7267 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 0.1820 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 0.4074 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 2.0186 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 1.2703 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.3526 1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 1.2455 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 -0.3534 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 1.7666 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 1.9767 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 0.1478 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9716 1.2086 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 1.8548 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 0.9950 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -1.7336 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -2.8621 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -3.1983 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -2.2820 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -2.9411 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 -3.9678 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -4.4844 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -3.2550 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 2.2278 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 2.9897 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 1.9507 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 0.3601 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -5.0646 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -1.1130 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 2.6112 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 2.6437 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -0.2866 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 0.8590 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 3.1027 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 42 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 23 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 M END > 10359050 > 0.6 > 1 3 4 2 > 30 1 -0.18 10 0.27 11 0.03 12 0.34 13 0.14 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.18 22 0.08 23 0.16 3 -0.9 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.45 5 -0.28 6 -0.06 7 0.14 8 0.14 9 0.27 > 1.4 > 8 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 11 14 17 18 20 21 rings 6 3 5 7 8 9 10 rings 6 4 12 16 19 22 23 rings 7 6 11 12 13 14 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 009E110A00000001 > 79.6076 > 40.612 > 10165383 225 18335145250009043189 10688039 33 17832431173510816266 107951 10 18412546521949357263 10906281 52 17917725591110738744 1100329 8 18194118521439748178 11578080 2 15225478834707832061 11582403 64 16589958630325222933 121448 382 18341610442756986437 12293681 160 17989204807018812032 12592029 89 18264208006632089345 12714826 92 18053113010229298750 12716301 132 18196635496823299410 12730499 353 18264779762054905577 12788726 201 18120362413701415290 13052359 8 18410295856376296434 13140716 1 18336264540124818458 13583140 156 17603868948578681104 13681431 1 17397247353101926723 14787075 74 18201441411020039997 15463212 79 18114732845869445760 16752209 62 18194668479222132946 16945 1 18340485552046242969 17357779 13 17838607113265516887 19765921 60 18342735170201060909 19784866 34 18339643339135298141 20510252 161 18268152152589012086 20600515 1 17107870628819971431 20645476 183 18409161147291387780 21330990 113 18193857035467245059 22112679 90 17197691516231099121 22182313 1 17701842070886315980 2255824 54 18051409561564569455 22907989 373 18048038763640007668 23388829 49 17405142933189795051 23419403 2 14108315814731507417 23493267 7 18339636862783279048 23557571 272 18197790005913683860 23558518 356 18196922482016249261 25 1 18271803484491358605 2748010 2 17121683819059125552 283562 15 18192147320176179126 3380486 145 17118875687815562214 350125 39 18194973065159413452 3759504 43 18409168839519747172 394222 165 18125159338330749547 404807 14 14613792951809590414 4058900 60 18265628579919066232 4340502 62 18337682910472360841 4409770 3 18194681694683619334 474 4 18267019457816755060 59755656 520 18407759235827430724 7471813 234 17478306662048341573 81228 2 18048599518912729619 84936 182 18196931063419188433 > 459.37 7.07 4.5 1.32 6.11 5.84 -0.2 -7.01 2.22 -3.25 -1.47 -0.26 -0.37 0.69 > 1002.953 > 247.9 > 2 5 10 $$$$