60160124 -OEChem-03282412143D 84 91 0 1 0 0 0 0 0999 V2000 -0.3266 -2.2017 -0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 -0.8935 0.5655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -1.4539 2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 -0.4280 0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 -0.0248 0.9397 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 0.4956 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -0.1422 1.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.9439 -0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -0.7360 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 0.5564 0.6499 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7611 0.9411 1.9934 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1847 1.2150 -0.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5743 1.8203 2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 1.6394 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 0.2597 3.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 2.8687 3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 1.2853 4.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 2.2102 4.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 1.1365 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -0.1385 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -1.6287 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -0.9486 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 0.8466 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.9052 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -3.0861 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 2.2083 -2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 3.0279 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 1.4947 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -1.3600 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 -3.0160 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -4.2715 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 2.3365 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 3.3431 -2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 3.7402 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 2.2071 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 3.3298 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -4.1315 -2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 -5.3870 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.9213 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 3.5996 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6407 4.6065 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 -5.3169 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 4.7345 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8288 -2.0541 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 -2.3171 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 -2.5827 1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7396 -2.8457 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5672 -2.9785 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 1.5494 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 2.2501 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 2.2934 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 -0.4454 3.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 -0.3328 3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 3.4508 3.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 3.5756 2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 0.7654 5.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 1.8870 4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 1.6309 5.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 2.9830 5.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 0.0994 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 1.5805 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 0.8360 -3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 0.1018 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 -0.6727 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0626 3.4448 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 0.6226 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 -2.1012 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 -4.3701 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 1.4628 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 3.2627 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 4.6252 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 1.8871 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 3.8863 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 -4.0753 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -6.3122 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 3.6993 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 5.4900 -2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -6.1855 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 5.7179 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 -1.7476 3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -2.2675 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7566 -2.6856 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -3.1620 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5654 -3.3917 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 20 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 9 20 1 0 0 0 0 9 29 1 0 0 0 0 9 64 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 49 1 0 0 0 0 12 19 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 24 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 27 65 1 0 0 0 0 28 35 2 0 0 0 0 28 66 1 0 0 0 0 29 39 1 0 0 0 0 30 37 1 0 0 0 0 30 67 1 0 0 0 0 31 38 2 0 0 0 0 31 68 1 0 0 0 0 32 40 1 0 0 0 0 32 69 1 0 0 0 0 33 41 2 0 0 0 0 33 70 1 0 0 0 0 34 36 2 0 0 0 0 34 71 1 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 42 2 0 0 0 0 37 74 1 0 0 0 0 38 42 1 0 0 0 0 38 75 1 0 0 0 0 39 44 2 0 0 0 0 39 45 1 0 0 0 0 40 43 2 0 0 0 0 40 76 1 0 0 0 0 41 43 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 44 46 1 0 0 0 0 44 80 1 0 0 0 0 45 47 2 0 0 0 0 45 81 1 0 0 0 0 46 48 2 0 0 0 0 46 82 1 0 0 0 0 47 48 1 0 0 0 0 47 83 1 0 0 0 0 48 84 1 0 0 0 0 M END > 60160124 > 1.2 > 1 6 12 8 7 9 4 11 10 2 5 3 > 67 1 -0.57 10 0.68 11 0.44 12 0.37 13 -0.28 14 -0.29 16 0.14 19 0.14 2 -0.57 20 0.56 21 0.69 22 0.69 23 0.51 24 -0.14 25 0.12 26 -0.14 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 -0.15 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 0.09 4 -0.36 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 48 -0.15 5 -0.36 51 0.15 6 -0.79 64 0.37 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.7 70 0.15 71 0.15 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 -0.24 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 9 -0.49 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 9 donor 5 4 5 8 21 22 rings 5 6 7 10 12 20 rings 6 11 13 15 16 17 18 rings 6 24 27 28 34 35 36 rings 6 25 30 31 37 38 42 rings 6 26 32 33 40 41 43 rings 6 39 44 45 46 47 48 rings 6 4 5 10 11 13 14 rings > 48 > 2 > 1 > 0 > 0 > 0 > 1 > 3 > 0395F87C00000001 > 153.9861 > 61.035 > 10622 236 18337945809336481646 10940486 97 18335691694566273500 11049842 53 17485122663351544718 11445158 3 17619115713291011551 11763715 3 18057890332301600690 12058002 1 17916310428839237188 12608794 3 18189920659090498963 13636023 20 17476069607105342789 14068700 675 18338501024264656134 14400156 147 17767403848189041279 14674994 50 18340195302699532791 15219463 3 18053923083489174425 15968369 26 16752366694265057087 16090146 7 18127976317180646851 21716022 299 18119239812708985238 3380486 145 18044377119895852826 4017518 198 18053658071328409126 6058803 2 18268448977905393768 6086070 43 18261684670881832932 > 940.32 13.51 7.41 3.93 23.39 3.8 -4.4 12.56 -1.11 -2.35 6.03 -2.66 -2.86 -9.06 > 2093.833 > 490.8 > 2 5 10 $$$$