44202860 -OEChem-04192423443D 80 84 0 1 0 0 0 0 0999 V2000 2.9033 -0.1939 -0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -4.3062 1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7206 1.9733 0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 5.1133 0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1942 -0.6425 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 2.6071 -0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 -2.5931 0.3924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 -0.6546 -2.1598 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0261 -4.6654 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -4.9474 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -6.0466 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 1.7123 -1.1787 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5161 0.1759 -1.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8033 -3.8390 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 2.4761 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -0.5942 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 3.7492 -0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0625 2.1560 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -0.4036 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -1.5941 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0524 0.5449 1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 1.7727 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 4.7140 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8096 3.2688 -2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9329 -1.6600 -1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3338 -1.8221 2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 0.3069 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 -0.9506 -3.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -0.8735 3.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -1.3891 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 -0.3795 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 -2.1479 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -0.1288 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -1.8973 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 -0.8877 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 0.6779 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 1.5512 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2921 1.1345 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 2.8812 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7068 2.4644 1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 3.3377 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -4.5371 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 -4.5799 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -4.9730 -2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -6.8151 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -6.4035 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 2.0005 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.0911 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 3.4913 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 1.9893 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 -1.5961 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -0.0703 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 4.2739 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -2.3942 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 1.8169 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 1.8227 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 3.2506 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 4.3029 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0435 5.6133 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 2.8327 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 4.1079 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 2.5162 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -1.6823 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 -2.6743 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -2.7052 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 1.0297 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -0.1883 -4.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 -0.9228 -3.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -1.9283 -3.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 -1.0567 4.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 5.7465 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 0.1981 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 -2.9373 -1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0126 0.6446 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 -2.4912 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 1.2168 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5059 0.4587 2.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 3.5601 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2411 2.8200 2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7586 4.3729 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 23 1 0 0 0 0 4 71 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 54 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 47 1 0 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 53 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 26 2 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 30 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 27 29 2 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 32 34 2 0 0 0 0 32 73 1 0 0 0 0 33 35 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 M END > 44202860 > 1.2 > 1 50 29 44 51 59 21 25 49 35 23 13 40 71 20 14 42 54 68 33 32 9 56 10 34 43 67 58 41 55 11 69 26 18 31 63 6 62 46 66 19 27 64 72 4 57 28 60 24 3 2 70 22 17 65 45 16 53 61 30 37 7 39 48 15 47 38 5 36 12 8 52 > 57 1 -0.36 10 -0.2 11 -0.2 13 0.28 14 0.63 15 0.3 16 0.27 17 0.3 19 0.08 2 -0.57 20 0.12 21 0.09 22 0.54 23 0.28 25 0.41 26 -0.15 27 -0.15 28 0.27 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.15 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.17 54 0.37 6 -0.66 65 0.15 66 0.15 7 -0.55 70 0.15 71 0.4 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 9 -0.1 > 12.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 cation 6 19 20 21 26 27 29 rings 6 30 31 32 33 34 35 rings 6 36 37 38 39 40 41 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A27B6C00000001 > 149.6294 > 55.823 > 10190108 129 17967818245502669892 10674148 151 18270688696852210892 11505856 67 17840579624183024415 12128747 34 18040715814921443085 12422481 6 18189897514202622453 13782708 43 12612755727161266249 14004853 49 18270108136393263240 15420108 30 18191301796198168814 15439362 3 18340494482169228244 19053607 189 17846787278366764857 20642791 268 18340472401157524487 21796203 349 17824236286470090378 2260408 40 17022905661788999701 23559900 14 17845108281192996951 394071 54 18335699382732105243 4112364 45 18410296900575842193 439807 62 8718833081263374849 4408954 64 16957582344253355722 6609424 69 17836358251067011510 9896288 288 17975424825282602282 > 799.47 17.42 7.26 2.49 39.21 3.96 -0.12 -19.9 9.28 -9.27 -0.69 -1.59 0.57 -3.63 > 1711.093 > 441.5 > 2 5 10 $$$$