4450490 -OEChem-05221303413D 40 43 0 0 0 0 0 0 0999 V2000 3.0486 0.1874 -2.5369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -2.2549 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -0.9533 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 1.2675 0.1335 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5265 -0.5774 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.7953 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.1878 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -1.5167 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 1.6548 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.1728 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -1.9608 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -1.9773 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 2.0643 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 2.0804 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 0.1711 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 0.1591 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -2.8673 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -2.8839 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 2.8990 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 2.9153 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 0.1557 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 0.1435 1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 -3.3288 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 3.3245 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 0.1419 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -1.6100 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -1.6397 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 1.7413 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 1.7702 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 0.1599 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -3.2136 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -3.2433 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -2.4256 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 3.2176 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 3.2466 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 0.1541 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 0.1326 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 -4.0346 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 3.9744 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 0.1297 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 4450490 > 0.6 > 2 8 6 5 3 7 1 4 > 40 1 -0.18 10 0.05 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.54 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.44 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.2 6 0.17 7 0.13 8 0.05 9 0.05 > 3 > 5 3 3 4 7 cation 5 3 4 5 6 7 rings 6 10 15 16 21 22 25 rings 6 8 11 12 17 18 23 rings 6 9 13 14 19 20 24 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0043E8BA00000002 > 70.0889 > 25.374 > 104564 63 18410013273245542015 105312 117 18338799987846822180 11101153 10 18118971540752334228 11545043 162 18273214197497924114 11578080 2 17988100901818209474 12160290 23 18338531776108416305 12553582 1 18194691590161909034 12643181 29 18198066868570714038 12714826 92 18342745160163057690 12788726 201 18265060313022349174 13004483 165 18195809798208968907 13052359 8 18408880707675985185 13134695 92 17762893664977692543 13140716 1 18266741479539522697 13149001 5 17695652665739574135 13583140 156 17846206753490907894 13681431 1 17689436413943429041 13899415 180 17981874552307150247 14178342 30 18410572868908431698 14294032 229 18262525788840231597 15131766 46 15264792203760954088 15806764 133 17703796955110230488 15842332 3 17604159198304867948 16752209 62 18335974359338861906 17138139 8 17838853202697584533 17349148 13 17894627102104924882 17357779 13 18198892794311174375 17539 30 18339634642300783973 17980427 23 18040435517002876124 1813 80 18054523666193982047 21202864 24 18340783571880562993 21236236 1 18410290324432012848 2132832 1 18042121127956898780 21641784 216 18115601481108102893 22182313 1 17846510218299247894 22224240 67 18269000791694906569 23419403 2 17272832445990127945 23557571 272 18273501173721189924 23558518 356 18114751563115524960 25147074 1 18115293493641333874 283562 15 18336821008613790379 3027735 51 18411134744936088459 312423 11 18114752650074267948 3380486 145 17553179396732206221 350125 39 18338802333067874608 4409770 3 18411973672824467959 469060 322 18262254312314667187 5104073 3 18337376194326150664 53917941 68 18265316357508594133 58779409 54 18412536630998474205 59755656 520 18269554931667706573 7164475 11 18336267937422298750 7615 1 17749393697818459300 81228 2 18336264630497888753 9658208 31 18127708044770036081 > 500.53 10.14 4.05 1.64 13.52 0.15 0.47 -0.8 -0.65 -9.45 -0.02 0.74 -0.09 -0.08 > 1109.691 > 268.6 > 2 5 10 $$$$