60193701 -OEChem-04182422423D 78 82 0 1 0 0 0 0 0999 V2000 0.5620 -0.7680 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 1.2324 -2.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 1.8467 -2.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 1.9831 -0.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -1.0107 0.6117 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3901 1.7613 0.1954 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 1.0631 1.1872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6755 -0.4265 0.8692 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1352 2.0185 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -1.3449 1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 2.5289 -1.5802 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2163 1.3039 2.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 0.9211 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 1.3812 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -0.3709 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -2.0742 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -1.5428 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -0.3023 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -2.3391 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 1.0459 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 1.4292 -2.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 3.6453 -2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -1.4759 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 -1.5875 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 3.2095 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 -1.2582 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -1.8744 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -3.4555 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3534 1.4895 1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -0.7067 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 -0.8302 2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 -2.9832 -2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1844 0.5237 2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -3.7727 -2.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2758 -1.1517 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 0.4506 1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4271 -0.4394 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9440 1.1630 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7612 0.7179 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 1.3486 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -0.5226 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 3.0561 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 1.7885 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -1.2717 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 -2.4005 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 2.9789 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.3720 2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 0.8006 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 0.9593 3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.8336 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -2.1834 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 1.1927 -3.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.5152 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 3.2991 -3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 4.3910 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 4.1603 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -1.3289 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -2.5564 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 -2.6717 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -1.1248 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -1.4284 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 3.6160 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 3.5508 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 3.5389 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -2.3180 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4613 -1.2697 -2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 2.5417 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -4.0917 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -1.5638 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -3.2303 -3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 0.8354 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 -4.6383 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 1.1162 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 -2.0566 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 0.8102 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0646 -0.7870 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2038 2.0646 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6578 1.2724 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 73 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 34 1 0 0 0 0 28 68 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 39 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 60193701 > 1 > 1 24 29 17 15 21 9 34 27 35 10 31 3 8 12 19 6 33 14 28 2 22 23 4 7 30 32 13 11 16 5 20 25 26 18 > 49 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 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 -0.66 5 -0.81 6 0.05 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 9 0.3 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 27 28 32 34 rings 6 18 20 26 29 31 33 rings 6 30 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967BA500000001 > 121.804 > 50.837 > 10006869 2 18114461275409339596 11093857 51 17982769447382082494 11421498 54 16771511077094014484 11828422 8 16083931647761862292 11828532 37 16805891822690494947 12166972 35 14779267505420209399 12422481 6 18334010614222693913 12608794 3 18194660757008026310 12977781 61 17974558105308690294 13811026 1 17822841010150303826 14068700 675 17343802381993694694 14117953 113 18272093803253786700 15131766 46 16914511523962993136 15183329 4 18342185475223674961 15406563 5 17489029227953899921 15840311 113 17986971656928396401 18365409 1 17559104600576083063 19319366 153 16343699902924828334 1979834 28 18341065076579256983 20511986 3 17060617789845923623 20587220 17 17631733756134602229 20715895 44 18411704304812127291 21223535 225 17822569401431630685 21792965 78 17242426370910359675 22223350 30 15865215657041119809 25223398 141 16009017351328073389 27425 322 15912747501786745738 3380486 77 17676781941224631338 404807 78 13829553407001845453 4340502 62 17703791413969129762 437795 51 10375867498344639001 6086070 43 8141792911173600220 6523845 18 17775570832520174964 > 770.05 15.06 3.8 2.88 24.48 1.29 -1.42 -1.51 9.69 -2.68 -2.73 -1.2 -0.73 1.36 > 1663.298 > 422.9 > 2 5 10 $$$$