59242113 -OEChem-05042418213D 39 41 0 0 0 0 0 0 0999 V2000 -0.9952 4.5251 -0.1637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -3.0215 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 -0.6592 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.0372 1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 2.1036 0.4444 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 2.4065 -0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 0.2075 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 0.7858 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -0.1944 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 1.0853 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9829 -1.1724 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -0.5649 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 -1.6869 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 0.5432 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -0.4822 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -0.0624 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 -0.8278 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 -0.6384 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -0.2185 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -0.5065 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 2.8439 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 -3.4760 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.9526 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -1.8723 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -0.5674 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 -1.6005 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 0.0567 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 1.1953 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -0.5817 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 0.1528 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 -1.1534 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 -0.8583 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.1166 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 -4.5615 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 -3.2893 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 -3.0559 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 -1.0415 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -1.9154 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 -0.1356 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 59242113 > 0.6 > 3 21 20 24 7 12 23 15 2 19 22 17 13 1 18 10 4 8 6 11 16 5 9 14 > 29 1 -0.18 10 0.31 11 -0.15 12 0.37 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.8 22 0.28 23 0.28 24 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.62 6 -0.62 8 0.41 9 0.1 > 4 > 7 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 21 cation 6 5 6 7 8 10 21 rings 6 7 10 11 13 14 17 rings 6 9 15 16 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387F68100000003 > 108.8112 > 35.694 > 10411042 1 18266740358537649591 11049842 53 17547273515720524474 11056379 131 18339362946627288364 11640471 11 17533503326610067320 11796584 16 18127131879935909846 12107183 9 17324918163197780778 12173636 292 17905878193901416397 12236239 1 17749107747100561202 12363563 72 18340208612898037783 12553582 1 18336537292333849771 12714826 92 18060135418822795842 12788726 201 18261670368392317321 13009979 54 17679273335509583627 13103583 49 14404910231760327271 13540713 4 18120919862740187917 13544653 18 17275106153936091218 13583140 156 17916001492495828058 14251757 5 18408602531265871501 14386348 63 17632577145360418022 14790565 3 18050846620676518337 15842332 3 17679289785466058808 15961568 22 18336819918631645960 16752209 62 18191285123351325593 17349148 13 17603586322798011760 1813 80 18198911486072247163 200 152 17894916230538984850 20300324 65 18334862684353030516 20775438 99 17112116998683590091 20871999 31 18408038516023319559 21033650 10 18047497547022885348 21065201 7 18270956826858474298 21307412 95 18271236210334494151 2297311 6 18411985753860570319 23379529 103 18270406121298307390 23402539 116 18333452028182872670 23557571 272 18130224857093315088 23559900 14 18340759399519940048 238078 22 18409448094135379473 266924 1 17823409410058638298 2838139 119 14923934665740120278 335352 9 18410287031004597431 4280585 95 18410283744289044212 4921388 177 18129107735851517248 495365 180 12901810740917249488 531348 171 18121227485267150782 57124632 79 9581872738615524215 59755656 520 17770793307471893273 621550 5 17989204884190612161 6669772 16 17260193714121449108 7495541 125 17775283885586051218 7970288 3 18268146642136318615 84936 182 7923986246665487439 > 448.52 10.98 3.64 1.3 13.78 3.14 0.49 -8.64 -3.86 -6.15 -0.41 1 -0.26 -0.08 > 968.972 > 249.7 > 2 5 10 $$$$