69599141 -OEChem-03282413203D 48 50 0 0 0 0 0 0 0999 V2000 -1.9018 1.0027 -0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.8824 -1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 -1.7753 2.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 -1.4832 -0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 0.7700 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -1.2795 1.1206 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 1.3061 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 1.8683 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 0.7545 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 0.4951 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 1.8389 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 2.3560 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 2.7212 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.5423 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -2.5524 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 0.2510 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -0.0488 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.3561 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -0.1386 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 -2.3818 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3748 -0.5372 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -0.8370 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1487 -1.0812 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -1.1862 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 1.1132 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 -0.9820 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 1.3175 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 0.2698 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 2.7832 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 2.8101 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 3.5099 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9185 1.6611 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -3.1354 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -3.0717 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -0.9164 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 0.6594 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0381 0.1303 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -3.3564 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -1.7520 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 -0.7286 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 -1.2596 -3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9108 -1.6949 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -2.1674 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5463 1.9467 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6314 -1.7974 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 2.2898 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5200 0.4284 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 -1.6718 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 48 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 11 2 3 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 69599141 > 1 > 1 6 19 11 42 41 4 31 37 21 13 49 20 17 16 32 46 39 45 8 47 51 50 27 43 18 30 48 40 2 23 22 28 36 10 14 44 26 15 38 3 34 35 29 25 33 9 24 5 12 7 > 44 1 -0.28 10 0.05 11 -0.11 12 -0.15 13 -0.15 14 0.62 15 0.3 16 -0.15 17 -0.15 18 0.54 19 0.09 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.37 35 0.37 36 0.15 37 0.15 4 -0.57 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 0.4 5 -0.54 6 -0.73 7 0.09 8 0.09 9 0.12 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 12 13 rings 6 10 16 17 21 22 23 rings 6 19 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0425FFA500000001 > 70.4023 > 50.754 > 10076449 9 17203331143693815536 10119406 146 18337121047077827766 10595046 47 18272652312475027812 11135609 187 18260261924056768481 11991303 11 17240773924939799730 12166972 35 18335700559421691492 12236239 1 18411700954700764804 12788726 201 18342170029645487955 13533116 47 18337667526110802138 13583140 156 16153719729562243256 13631057 29 18060696174264420893 13673619 4 16558742447388243569 13782708 43 16271912844307023711 13947920 75 18341324552490962418 14068700 675 17989203767515452217 14674994 50 16199580436813522767 14767858 380 18411135853031752500 14787075 74 18412261714131005784 14856354 85 17917990620335569975 14931854 50 18336249203223587119 15183329 4 18260263045354553458 15461852 350 17775569728845195460 1577012 14 18339084792240773452 15849732 13 16732984236558576670 16087824 20 17987237734770221481 17492 54 18040983047875874931 19958102 18 18113622240415308894 21150785 3 17775286093136087300 21236236 1 18272655614561125416 21267235 1 18131348653130470493 21796203 349 17842863241715156083 23402539 116 18412263909080905025 23522609 53 17843993478806894536 23559900 14 18264768933814702496 3383291 50 18412541024692691114 3633792 109 17968369044418149534 4015057 19 18337113461785651832 4258327 124 17314246612497026764 4325135 7 18273215283407478740 4409770 3 18115315595622420443 44802255 64 16660362588660723675 484989 97 18044095881406562115 563151 97 17969498200353723285 59755656 520 17967809466215028523 9862886 166 18186805815626373875 > 542.79 17.64 2.47 1.58 19.79 0.42 0.17 -2.01 -7.69 -1.41 1.28 -2.43 -0.76 -1.24 > 1174.466 > 295.2 > 2 5 10 $$$$