71760484 -OEChem-04262422113D 78 82 0 1 0 0 0 0 0999 V2000 0.5498 -0.7535 -1.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 1.1863 2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 1.7479 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 1.9649 0.7882 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -1.0038 -0.5943 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3749 1.7747 -0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 1.0611 -1.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6816 -0.4302 -0.8405 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1146 2.0179 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.3510 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 2.4920 1.6473 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2586 1.3197 -2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 0.9176 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 1.3568 1.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 -0.3672 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -2.0595 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -1.5528 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.2766 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 -2.3438 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 1.0774 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 1.3723 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 3.5943 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 -1.4756 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 -1.5625 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 3.2220 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -1.2165 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -1.9035 2.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -3.4738 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 1.5418 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -0.6980 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 -0.7677 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -3.0259 2.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1546 0.5914 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 -3.8098 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 0.4507 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -1.1261 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 1.1713 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4434 -0.4056 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7676 0.7431 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 1.3351 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -0.5414 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 1.8007 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 3.0569 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -2.4049 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -1.2874 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 2.9501 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 0.9957 -3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 2.3884 -2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 0.8078 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -2.1539 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 -2.8166 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 0.4525 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 1.1579 3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 3.2382 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 4.0920 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 4.3560 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 -2.5540 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 -1.3434 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -1.4162 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 -2.6438 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -1.0780 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 3.5602 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 3.6359 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 3.5465 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -2.2800 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -1.3032 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 2.5981 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -4.1062 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -1.4891 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -3.2879 3.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 0.9192 -3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -4.6859 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 1.0062 3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 0.7974 -2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 -2.0241 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1922 2.0662 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0888 -0.7401 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6644 1.3041 -0.1289 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 > 71760484 > 1 > 1 2 31 9 10 27 32 35 14 17 26 16 38 40 30 20 3 18 12 37 5 36 24 34 23 25 6 19 39 33 7 21 13 15 28 29 4 11 8 41 22 > 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 > 0446FA6400000001 > 122.0254 > 50.837 > 10165383 225 17749110015561082638 10675989 125 18340482386930295640 10906281 52 15936704708508728495 11479125 193 17246134172974499901 11578080 2 15580663955044313444 12788726 201 18271523083704462171 1361 2 17749394805767333868 14068700 675 16415487042961278689 14114211 68 17894925018306421142 14747282 305 16269150764178133295 15001296 14 17702651289726572177 15183329 4 18341890776185077933 15439362 3 17973733768041582492 15849732 13 9583519802448789190 16114785 44 15505210334723643692 19319366 153 18334847325460900434 21033648 29 17896321496725283046 21133410 62 18261122885154706131 21792965 302 18342457062991264072 21927370 108 17537979391651192202 23559900 14 17417524843400328959 2818148 4 17843129099822051850 3380486 77 16822474278354215886 404807 78 17169284813126410011 4340502 62 13623526874680238278 437795 51 18260838132685281631 513532 50 17631716292217380186 57527306 92 17703501186112963760 6086070 43 17917416684414766229 70251023 43 18193841444477964966 > 770.05 15.08 3.79 2.9 24.84 1.45 1.47 -1.73 -9.92 -2.83 2.67 -1.24 -0.81 -1.38 > 1663.455 > 422.9 > 2 5 10 $$$$