71307093 -OEChem-05062413463D 80 81 0 1 0 0 0 0 0999 V2000 -0.5011 4.6862 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 1.9471 -2.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 0.3095 0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 0.6506 -0.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -2.2113 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -0.4772 1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 -1.8974 -1.3148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9037 0.3963 2.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -4.7005 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 -2.7698 0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7316 0.5455 3.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 3.4659 -0.7734 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3415 2.4165 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 2.6637 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6488 3.0126 -1.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7566 2.5169 -0.4196 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4300 1.5440 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0871 4.0131 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 2.3202 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 3.4835 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 0.1896 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 1.3490 -1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 0.1684 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5612 -0.1914 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -0.7556 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 5.7828 -0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 -1.2141 -0.8022 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1937 1.4329 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -2.0436 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -1.5249 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -2.3904 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -1.4031 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -2.3564 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 0.4148 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 -3.9658 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6126 0.4712 0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 -2.3093 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -4.3488 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -3.5734 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 -5.6474 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 3.6300 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 2.3667 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 1.4388 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 2.6721 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 3.8244 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 1.5572 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 1.8486 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 1.4746 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 4.1349 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 4.1052 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 4.8460 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 3.1118 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 4.4961 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 3.1695 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 3.5312 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 2.2849 -2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 0.2062 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 6.7006 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 5.8046 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 5.7858 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -1.3181 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 0.5803 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 2.3402 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1187 1.4412 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 -3.3139 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -0.6076 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -2.3350 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -2.2073 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1229 -0.4900 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2014 0.5322 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3609 1.2623 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 -3.2380 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 -1.4960 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1032 -2.3693 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -3.9179 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -5.6253 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -5.8575 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 -6.4776 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 0.6363 4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 0.5580 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 56 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 5 27 1 0 0 0 0 5 37 1 0 0 0 0 6 25 2 0 0 0 0 7 30 2 0 0 0 0 8 34 2 0 0 0 0 9 35 2 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 67 1 0 0 0 0 11 34 1 0 0 0 0 11 79 1 0 0 0 0 11 80 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 39 1 0 0 0 0 33 68 1 0 0 0 0 35 38 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 71307093 > 1 > 1 4 2 5 3 6 > 45 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.09 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 0.28 38 -0.12 39 -0.15 4 -0.36 40 0.14 5 -0.56 52 0.15 56 0.4 6 -0.57 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.57 75 0.15 79 0.37 8 -0.57 80 0.37 9 -0.57 > 6.8 > 12 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 24 25 29 30 31 rings > 40 > 5 > 1 > 3 > 0 > 0 > 1 > 470 > 04400F5500000001 > 119.878 > 60.91 > 10439779 11 18268145551118419500 11513181 2 18270978838049201126 13122387 1 18121228579692085501 1361 2 18338518646477801307 13617811 41 18411415103875020457 14117953 113 18339361868390095935 14725015 67 18338231540382273330 15001296 14 18190179185919887309 15320467 1 18338242544056791799 20764821 26 18336835169299995132 325973 47 17764034953177175087 4394409 98 18191280828278502519 463206 1 17907025319514841557 50080093 196 18337395942053605091 6371009 1 18338791230498280014 653340 110 18267296535190059752 > 760.4 11.23 7.83 1.86 4.51 0.81 0.85 1.15 0.75 0.6 -1.48 -1.91 -0.77 -1.56 > 1558.916 > 433.4 > 2 5 10 $$$$