69457986 -OEChem-05122414273D 68 72 0 0 0 0 0 0 0999 V2000 -8.0919 -3.3445 -0.3236 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.9569 3.3694 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 0.7480 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1475 0.9353 -0.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -2.1679 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9985 1.3534 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -1.2440 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -2.2905 -0.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -0.1537 -0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9994 1.0100 1.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1560 2.2245 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1809 1.2463 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7422 3.5648 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7131 2.6389 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0996 0.2854 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7499 0.5282 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5530 -1.0227 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 -0.5372 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6568 -2.0882 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 -1.8453 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -0.2845 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -1.2534 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -1.2392 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 -2.2564 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -0.1894 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -0.1897 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -1.2414 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 0.1234 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 -3.4112 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.2695 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 -0.7499 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8136 0.6690 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 1.5422 -0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 -0.4771 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0187 0.0001 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4337 0.4819 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0798 0.3654 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3908 0.8200 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2747 1.4412 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0070 1.3693 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8337 1.7332 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2059 2.4045 1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9429 0.7373 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9576 0.6745 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9704 4.1719 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0353 4.1304 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0123 3.1990 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6594 2.5608 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 1.5504 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5985 -1.2499 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 -2.7093 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 -2.0348 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 0.6553 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 0.6312 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -4.0281 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -4.0511 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 -3.0669 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 0.5361 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 1.9583 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -1.6557 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 2.4366 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 -1.1999 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7853 -0.0756 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9457 -0.9897 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5893 -0.0645 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9314 0.7464 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7095 1.8613 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0282 1.7301 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 21 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 27 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 52 1 0 0 0 0 8 22 2 0 0 0 0 8 24 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 58 1 0 0 0 0 10 36 1 0 0 0 0 10 39 2 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 20 51 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > 69457986 > 1.2 > 2 52 13 43 17 32 40 6 53 9 38 28 35 7 47 37 51 39 42 48 19 50 5 4 24 34 56 8 45 15 23 22 54 27 25 44 30 1 16 57 31 29 12 55 36 26 21 46 11 3 10 20 14 41 33 49 18 > 55 1 -0.19 10 -0.62 11 0.37 12 0.37 13 0.28 14 0.28 15 0.1 16 -0.15 17 -0.15 18 0.09 19 0.19 2 -0.56 20 -0.15 21 0.54 22 0.43 23 0.09 24 0.17 25 -0.15 26 -0.15 27 0.54 28 0.12 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.42 36 0.17 37 -0.15 38 -0.15 39 0.16 4 -0.36 40 -0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 58 0.37 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.55 8 -0.62 9 -0.55 > 11.2 > 13 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 9 donor 6 10 36 37 38 39 40 rings 6 15 16 17 18 19 20 rings 6 2 6 11 12 13 14 rings 6 28 30 31 32 33 34 rings 6 8 22 23 24 25 26 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 22 > 0423D84200000002 > 148.2648 > 65.975 > 10533779 47 14779543444226462608 11061554 47 18410291372120080037 11607047 191 17967814933439559979 12013929 2 17917437541308718078 12522641 33 17703792501218900694 12559415 90 18412259537347445416 12664476 115 17822006532649538980 13553643 46 17676486121321578821 14251764 46 11819268971778673682 14344974 52 17775283920030361138 15061470 23 18411135849517733992 15065858 18 17918275377083999042 15247644 1 9223239547012767840 15890870 6 18413108355507121886 16087824 20 18408604752207211548 21026386 80 17489592212831653613 21362267 313 18336541622051365578 23576562 1 17130686428196574385 24771293 8 18187367628136129199 3092352 35 17894910784236299395 4073 2 18335424540018849683 44280117 145 18339360868839531087 4874694 18 17561369505068022806 5028188 123 18202278130747474247 5381727 24 18337110172257408090 54039377 194 9655575214722270043 57303763 39 8646477523668937512 59521270 166 18413107273186030167 > 767.53 56.3 3.13 1.03 70.25 0.02 0.05 -46.99 5.28 -10.4 0.35 0.58 -0.3 -0.13 > 1672.499 > 417 > 2 5 10 $$$$