53383445 -OEChem-04192419503D 60 64 0 1 0 0 0 0 0999 V2000 6.1521 -2.0560 1.3071 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 -0.1726 2.3284 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 -0.1968 0.1905 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 0.0175 -2.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 0.5355 1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 1.2401 -1.6512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 -0.3382 0.4041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -2.5578 0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 1.8359 -2.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 0.9993 -3.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 3.1702 -2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 1.3942 -3.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 2.8048 -2.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.1156 0.0336 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0238 0.3788 -1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -1.3715 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9517 -1.6266 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -2.6884 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 -1.2389 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 0.6370 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -1.8607 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -3.9557 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -0.5642 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -1.7899 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 1.9159 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -3.1266 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -4.1748 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -0.4403 1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 -1.6659 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -0.9911 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 2.9753 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 2.0701 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -0.8584 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 4.1888 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 3.2836 2.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 4.3429 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 1.9538 -3.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 1.2748 -4.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 -0.0785 -3.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6487 3.7791 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 3.7525 -3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 0.7074 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 1.3520 -4.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 3.5242 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 2.8135 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 1.4233 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 0.6577 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 -1.0727 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -4.7846 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -0.1363 2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -2.3133 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8570 -3.2885 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 -5.1594 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 0.0878 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 -2.0968 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 2.8657 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 1.2506 3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 5.0131 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 3.4034 3.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 5.2875 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 51 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 56 1 0 0 0 0 32 35 2 0 0 0 0 32 57 1 0 0 0 0 34 36 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 53383445 > 1 > 1 4 12 18 30 40 23 2 29 39 20 13 22 32 34 17 7 16 28 15 14 11 35 6 38 37 8 5 25 36 24 19 26 27 31 3 9 10 33 21 > 46 1 -0.34 14 0.42 15 0.57 16 0.3 17 0.12 18 0.18 19 0.09 2 -0.34 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 1.16 34 -0.15 35 -0.15 36 -0.15 4 -0.57 46 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.48 8 -0.63 9 0.3 > 8.4 > 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 5 9 10 11 12 13 rings 6 17 18 21 22 26 27 rings 6 19 23 24 28 29 30 rings 6 25 31 32 34 35 36 rings 6 7 8 14 16 17 18 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E911500000001 > 110.5413 > 45.704 > 11434127 23 17487891208214117144 11578080 2 17902483190400828693 11763715 3 18269002053454701938 12128747 34 17559120857105996966 12156800 1 17916047739886266440 12166972 35 18115015445932668839 12422481 6 17753339660662397956 12608794 3 17400623940727105866 12788726 201 18125751047707080967 13009979 54 18335990868739642451 133893 2 17314248815208613828 13965767 371 17469613905638627632 14068700 675 18336255855500414502 14142880 1 18116989992822079075 14415360 78 17403168206159139222 14747281 78 15981755947732350936 14784336 7 17904212768871698524 14856354 85 18272933855976413114 15274700 34 17824851965827409185 15297060 5 17263888734525685436 15324884 4 17396157746185609239 15876981 60 18341890818090324057 17980427 26 16975883663926318253 18365409 1 18268419162959740045 19315092 285 18118405274403120012 21033648 29 17982460286602978537 21133410 90 18269253799322320461 2132832 1 18261956352915889975 22956985 138 17549243179433436435 23419403 2 17472368552071347487 27425 322 17198828424129228249 3493558 16 18118683451493800264 376196 1 15512190691060244564 469060 322 17822282457900632322 497634 4 18409440372169361642 550186 7 17703794678444877044 581034 39 18195544614090671958 5951187 136 15544886838023631408 86090 222 14362695135800592564 > 692.36 9.5 5.52 3.46 11.2 2.37 -2.56 -8.08 4.48 -5.96 0.88 3.12 3.95 -4.82 > 1524.856 > 371.9 > 2 5 10 $$$$