52907909 -OEChem-04272401063D 50 52 0 0 0 0 0 0 0999 V2000 -5.4360 2.2978 -0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 1.4631 1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -4.1532 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -3.0045 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 1.2677 -0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 0.5173 0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -1.8937 -0.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -1.4837 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -0.7905 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -1.9856 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 -1.8704 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 -0.9229 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -0.4479 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 0.4830 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 1.4303 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 -3.0029 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -2.7375 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 3.2674 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -3.6638 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -1.7046 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6534 4.1351 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 0.6122 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 1.3447 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 2.6833 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9633 0.6925 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 3.3700 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 1.3790 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1896 2.7177 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 -2.9743 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -2.5644 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -2.1588 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5657 -1.1622 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 -0.9428 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -0.3913 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -0.1655 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 0.8117 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 1.1878 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -0.9766 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1440 3.8889 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3892 2.7537 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -4.7338 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4258 4.8887 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 3.5248 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 4.6410 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -1.2108 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 3.2087 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 -0.3377 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 4.4121 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 0.8739 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1323 3.2526 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 22 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 8 17 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 52907909 > 1 > 1 44 37 50 25 26 40 39 33 21 29 60 69 11 53 70 22 16 19 28 20 34 24 38 30 64 10 65 61 32 45 63 15 23 3 43 46 54 48 68 73 36 27 6 59 49 7 55 51 31 8 57 66 14 47 72 58 13 42 67 35 56 71 52 18 2 12 41 4 5 62 9 17 > 33 1 -0.43 10 0.3 13 0.3 14 0.3 15 0.78 16 0.72 17 0.14 18 0.28 19 -0.01 2 -0.57 20 0.54 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 38 0.37 4 -0.28 41 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.66 7 -0.73 8 -0.57 9 -0.49 > 10.2 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 1 9 donor 5 4 8 17 19 20 rings 6 23 24 25 26 27 28 rings 6 6 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03274F8500000001 > 46.7281 > 40.597 > 10462385 53 18042666365760955069 10675989 125 18122909720450550313 10864689 126 18339367375087250084 10917259 69 18342465795097016044 11135609 201 18341054107364879619 12107183 9 18335687378926423098 12422481 6 17385713725862420926 13944108 23 18198341750049711080 14223995 32 18341884238976315792 14251764 75 18342747273761864089 14347329 18 18269267027778711986 14394314 77 18341619183681137673 14790565 3 18193278718416048996 14950920 106 14201395023294683166 15183329 4 18265890436518610766 15980000 95 17618785756946204646 18608769 82 18125725831833403699 19053607 189 18267851818590701769 20691028 202 18410008845013070596 21033648 29 17023460829688896951 21279426 13 18270688683834835830 21585483 110 18339357458018312709 22122407 14 18051140194633461993 23522609 53 17272009754507740897 23569914 152 17771932458502298980 270888 7 18411136922225245319 2748736 6 18411972564042605408 2838139 119 18200312259896969822 437795 171 18045776789218778941 5104073 3 18186516627094687026 5283173 99 18127131008062141576 5718773 13 9295282837685434741 57634706 306 18044367224860902421 58260988 647 10374998889150457293 636775 72 17981602990695564688 7288768 16 18114183059780082739 > 526.96 19.96 5.74 1.04 8.35 0.35 -0.07 -29.65 -0.43 -3.01 0.4 -1.76 -0.29 0.96 > 1111.12 > 292.2 > 2 5 10 $$$$