51361488 -OEChem-04232417113D 61 65 0 1 0 0 0 0 0999 V2000 -2.7612 1.8947 2.6028 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 -0.7860 2.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 1.7438 1.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 5.6659 -1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -0.0598 0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -1.9783 1.7925 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -0.2694 -0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -0.6785 0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4324 -0.7397 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 0.1925 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -1.7621 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.1226 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.1309 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 1.6319 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 -2.4852 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -2.3643 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -1.6056 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 1.6993 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 2.0264 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 2.5931 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -3.5973 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -2.1476 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5584 -1.9692 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -3.6696 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 3.3819 -1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 3.9487 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 -4.1133 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -3.3927 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 2.1239 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 4.3430 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 -2.6377 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -4.3380 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 -3.8221 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 2.6161 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 2.5491 1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 5.9981 -2.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -1.5846 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 -1.2335 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -0.0374 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -2.4975 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6223 -1.2761 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -2.4460 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 1.2953 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3748 2.2993 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 -4.1847 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -1.5772 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -1.0458 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -4.0801 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 3.6180 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 4.6929 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 -5.0757 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 -3.7848 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4012 2.1159 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5668 -2.2356 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 -5.2599 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -4.3425 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 3.0054 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 2.8544 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 5.6284 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 5.6627 -1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 7.0906 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 35 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 29 2 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 23 31 1 0 0 0 0 23 47 1 0 0 0 0 24 32 2 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 25 49 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 34 1 0 0 0 0 29 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 51361488 > 1 > 1 5 18 13 2 7 14 36 29 35 54 44 31 17 11 47 6 32 25 38 3 8 10 27 48 50 28 12 39 53 4 41 26 34 22 52 49 56 9 37 33 15 20 46 23 45 24 55 51 42 19 21 30 40 43 16 > 53 1 -0.08 10 0.3 11 0.14 12 0.57 13 0.71 14 0.09 15 -0.14 16 0.12 17 0.18 18 -0.05 19 -0.15 2 -0.57 20 -0.15 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 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.11 36 0.28 4 -0.36 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 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 6 -0.55 7 -0.63 8 0.42 9 0.3 > 8.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 1 18 29 34 35 rings 6 14 19 20 25 26 30 rings 6 15 23 24 31 32 33 rings 6 16 17 21 22 27 28 rings 7 6 7 8 10 12 16 17 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 030FB6D000000001 > 146.1079 > 50.766 > 10010297 198 17905362789625728923 10290309 65 16893159171001480620 10675989 125 17977668937436559085 10940486 97 18341903935067918263 11069576 57 18125993012884380631 11421498 54 17910392024235155711 12293681 160 17334230412178185457 13692115 46 17688886241385819549 13757389 114 18051986817726694509 140371 6 18265329701919352418 14068700 675 18270677709565516930 14955137 171 18046091292308184153 17909252 39 18128813238782138907 18681886 176 18266463101266446481 19311894 1 18265048029627197647 19319366 153 17692527132175527375 20028762 73 17979067507674176452 21703447 108 18129376167228607194 21792965 302 18408318879025701886 3380486 145 18262812769716835904 340366 18 18267877094377584401 3534868 343 18125441058415891495 376196 1 17248912681716955747 4017518 198 17626108542677687831 5080951 261 17482797127808899254 563151 97 18120109517706306196 57527358 35 16413266047275876088 70251023 43 18338802333315801075 > 712.16 9.8 8.51 2.09 2.33 6.05 -0.77 -14.81 2.02 0.7 5.52 0.85 0.79 -4.21 > 1556.161 > 384.4 > 2 5 10 $$$$