10239955 -OEChem-04232408313D 71 77 0 0 0 0 0 0 0999 V2000 -9.3719 -2.0443 -0.3256 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.2088 -0.5997 1.0588 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9210 -2.1887 1.7969 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -0.9180 2.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 -2.1648 -0.7187 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -0.4706 0.5532 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 0.0669 2.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 -0.7815 -0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 1.9775 0.0909 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 -0.9453 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -0.1663 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -2.4408 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -0.7343 -0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -2.9340 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -2.6810 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6539 0.0921 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -0.4992 1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3721 0.4202 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -1.9690 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1616 0.3296 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6221 0.9966 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.7326 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -1.5595 -2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4298 0.9147 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1520 1.2447 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -1.0731 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -0.9001 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0103 -0.6568 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 0.0271 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 1.3857 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 -0.2094 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 2.2944 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6042 1.1877 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6302 -0.9966 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 1.7460 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8682 -0.4279 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 2.8217 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 2.6497 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9766 0.9493 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0672 -1.2948 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.7010 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 3.5289 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 4.0547 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7176 -0.7964 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 0.8902 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -0.1892 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -2.6689 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 -3.0044 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -0.5682 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -0.1368 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -3.9932 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -2.8716 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 -3.7454 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 -2.6065 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 0.1973 3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6231 0.0837 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1753 1.2492 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -2.0606 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -1.7438 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8686 1.1196 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1353 1.6985 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 -0.8941 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 -0.5826 -2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 -2.0783 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 2.8251 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 2.5569 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 2.2494 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9269 1.4233 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 4.1101 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 3.8040 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 4.7390 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 17 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 55 1 0 0 0 0 8 29 2 0 0 0 0 8 31 1 0 0 0 0 9 30 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 19 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 23 27 2 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 39 2 0 0 0 0 35 65 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 66 1 0 0 0 0 38 42 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 41 43 2 0 0 0 0 41 69 1 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > 10239955 > 1 > 1 11 56 33 55 54 42 51 44 29 21 38 58 59 8 40 50 37 15 46 53 19 12 23 35 20 17 27 5 32 2 36 16 31 43 47 3 57 30 45 26 48 28 13 41 24 10 39 52 49 18 7 25 14 34 4 22 9 6 > 56 1 -0.34 10 0.3 13 0.27 14 0.27 15 0.41 16 0.12 17 0.69 18 0.12 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.31 3 -0.34 30 0.31 31 0.31 33 0.31 34 -0.15 35 -0.15 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 1.16 41 -0.15 42 -0.15 43 -0.15 5 -0.81 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 8 -0.62 9 -0.62 > 7.2 > 12 1 4 acceptor 1 5 cation 1 7 donor 1 8 acceptor 1 9 acceptor 5 6 7 16 17 18 rings 6 16 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 31 33 34 35 36 39 rings 6 32 37 38 41 42 43 rings 6 5 10 11 12 13 14 rings 6 8 9 29 30 31 33 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009C3FD300000001 > 132.6054 > 61.043 > 10 15 18410572877583099954 10055352 69 17561358504802078835 10290309 65 18198335156969009134 10369192 42 17346877827706144732 10917259 69 11026060367084942919 10930396 42 18113050541270010097 11146851 88 18260833721415810462 13560911 43 17967250897428962604 13811026 1 18409167727703440205 13947947 19 18340488962751715860 14028597 1 17676480597787160448 15320295 40 16370723720949162559 15347590 135 18113613465464632266 15392192 104 18114185237835169890 1577012 14 17703500039510085998 17686467 74 18408890624955873239 18393751 57 18341608183689280478 18608769 82 18342173362956905558 19302320 297 18341326778338991680 19309040 13 14977958164363489227 19315092 285 16806434813271346771 21779490 81 18339362938105673266 24771293 8 18272093769152712589 249057 3 9943801193038694534 25019877 29 17561363968111107519 3918712 181 18342730803148294296 474113 269 14129054807318443907 6081469 158 9655578513331389842 6126387 218 15430029951342625175 9663363 56 18408041819982291923 > 832.32 33.48 3.7 1.76 12.11 2.61 0.24 -3.1 15.84 -1.96 -1.38 2.1 -0.18 1.35 > 1870.875 > 441.1 > 2 5 10 $$$$