69195927 -OEChem-04242411103D 47 50 0 0 0 0 0 0 0999 V2000 3.9240 1.0410 2.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 -2.9330 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -1.6344 1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.1329 0.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 1.9698 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 1.2665 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 0.7110 -2.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.2409 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 1.1677 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 0.5543 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -0.6837 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 0.1098 -2.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 0.7354 -2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.0329 -2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 0.4543 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 0.1574 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 1.6746 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 -1.2026 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -2.0489 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 -0.6445 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -2.5501 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -2.9736 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 1.4827 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 3.1529 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 -0.7151 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 1.4121 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 0.3133 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -1.7415 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 2.5310 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 2.7431 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 1.5809 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.3175 -3.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 1.2690 -3.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -0.4471 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 0.2102 -2.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 -0.9259 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -2.4070 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -3.2653 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -4.0202 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 2.3474 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 3.3458 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 3.7317 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 3.4798 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -1.5627 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 2.2129 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6272 0.2589 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -3.6655 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 1 0 0 0 0 2 47 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 16 2 3 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69195927 > 0.8 > 4 14 13 19 11 8 21 18 3 23 15 9 12 16 25 24 7 1 20 10 22 6 17 2 5 > 40 1 -0.57 11 0.03 12 -0.15 13 -0.18 14 -0.15 16 -0.18 17 0.57 18 -0.15 19 -0.15 2 -0.65 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.06 25 -0.15 26 -0.15 27 -0.15 28 0.63 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 0.44 6 -0.14 7 0.03 8 0.12 9 -0.15 > 3.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 28 anion 6 15 20 23 25 26 27 rings 6 6 7 9 10 12 14 rings 6 8 11 18 19 21 22 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041FD89700000004 > 126.1052 > 35.58 > 10369192 42 18190458462549056692 10382601 240 17845639444024647608 10928967 22 15574717984828671449 11135609 12 17313658240558586682 11640471 11 16558171847934777932 12403259 327 18343303639108245367 12553582 1 17022619792796780055 12633257 1 18115852139699946904 12788726 201 18197236757758854805 13224815 77 16877943862528203895 13533116 47 18413392016948805267 13583140 156 18059009609389912681 13726171 33 16227181288279289500 13965767 371 16916770903903227760 14178342 30 18120088639579655371 14251764 38 16772964579989923073 15664445 248 14274038648250565895 17349148 13 16343701006978940573 17818456 19 17969515805598769349 1813 80 16370728127986547757 19319366 153 13407083625533311080 20691752 17 16588026844082406851 20775530 9 17461428127517375218 21033648 29 18261946350507302325 21421861 104 16660645167585914940 23559900 14 18336559273454328941 238 59 9006771051250268016 312423 11 14129335135691594525 3797600 57 16554496262315253534 394222 165 17345452955579592160 437815 12 18055641611879784934 460360 51 15791999091763747815 469060 322 16269664472610470071 474 4 15698004020079717957 513202 73 16769306402004925262 5281201 14 10809334534098851985 57724786 102 17203061750159818593 6823239 73 17749119863303776778 9841814 1 17917153797402683340 > 553.64 9.84 2.86 2.6 11.3 0.89 -0.78 0.63 4.38 -2.42 1.57 -2.4 -0.93 1.67 > 1229.67 > 293 > 2 5 10 $$$$