@MOLECULE letaxaban 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 CL -5.3046 -2.1992 -0.3292 Cl 1 UNL11111111 -0.0701 2 S 3.0919 -2.0762 0.4627 S.O2 1 UNL11111111 2.2335 3 O -2.3529 3.9833 1.4625 O.2 1 UNL11111111 -0.5807 4 O 3.5745 1.9166 -1.8105 O.2 1 UNL11111111 -0.5656 5 O 5.5910 0.6209 -0.5724 O.3 1 UNL11111111 -0.5332 6 O 3.1362 -1.4232 1.7592 O.2 1 UNL11111111 -0.9353 7 O 3.7127 -3.3577 0.2347 O.2 1 UNL11111111 -0.8834 8 N -1.6204 2.2277 0.1865 N.am 1 UNL11111111 -0.5322 9 N 2.6627 2.3151 0.2236 N.am 1 UNL11111111 -0.4617 10 N -3.8453 3.1474 -0.0005 N.am 1 UNL11111111 -0.6227 11 C -0.2222 2.5785 0.4899 C.3 1 UNL11111111 0.0966 12 C 0.5250 1.3308 1.0054 C.3 1 UNL11111111 -0.3320 13 C 0.5244 3.1701 -0.7243 C.3 1 UNL11111111 -0.3593 14 C 1.9707 1.7146 1.3722 C.3 1 UNL11111111 -0.0778 15 C 1.9693 3.4998 -0.3167 C.3 1 UNL11111111 -0.0705 16 C -1.8740 1.4116 -1.0112 C.3 1 UNL11111111 -0.0725 17 C -3.3376 0.9478 -0.9851 C.3 1 UNL11111111 -0.3206 18 C -2.5853 3.1726 0.5774 C.2 1 UNL11111111 0.7188 19 C 3.4252 1.5698 -0.6501 C.2 1 UNL11111111 0.5068 20 C -4.2497 2.1789 -1.0211 C.3 1 UNL11111111 -0.0423 21 C 4.2747 0.3902 -0.1365 C.3 1 UNL11111111 0.1151 22 C 3.7710 -0.9258 -0.7387 C.3 1 UNL11111111 -0.6592 23 C 1.3760 -2.2060 0.0487 C.ar 1 UNL11111111 -0.3975 24 C 0.4336 -1.9187 1.0021 C.ar 1 UNL11111111 -0.0445 25 C 0.9835 -2.6222 -1.2458 C.ar 1 UNL11111111 -0.0863 26 C -0.9520 -2.0064 0.6945 C.ar 1 UNL11111111 -0.0620 27 C -1.3448 -2.4023 -0.6035 C.ar 1 UNL11111111 0.0416 28 C -0.3467 -2.7125 -1.5677 C.ar 1 UNL11111111 -0.1752 29 C -1.9416 -1.6977 1.6708 C.ar 1 UNL11111111 -0.0992 30 C -2.7296 -2.4803 -0.9175 C.ar 1 UNL11111111 -0.2173 31 C -3.2743 -1.7747 1.3601 C.ar 1 UNL11111111 -0.1880 32 C -3.6393 -2.1639 0.0522 C.ar 1 UNL11111111 0.0441 33 H -0.2365 3.3502 1.3176 H 1 UNL11111111 0.1827 34 H 0.0016 0.9216 1.8899 H 1 UNL11111111 0.1610 35 H 0.5152 0.5315 0.2448 H 1 UNL11111111 0.1455 36 H 0.5309 2.4623 -1.5727 H 1 UNL11111111 0.1528 37 H 0.0116 4.0810 -1.0839 H 1 UNL11111111 0.1609 38 H 1.9721 2.4591 2.2032 H 1 UNL11111111 0.1525 39 H 2.5263 0.8282 1.7600 H 1 UNL11111111 0.1780 40 H 2.5348 3.8990 -1.1920 H 1 UNL11111111 0.1693 41 H 1.9876 4.2919 0.4670 H 1 UNL11111111 0.1506 42 H -1.1901 0.5332 -0.9953 H 1 UNL11111111 0.1418 43 H -1.6623 1.9775 -1.9461 H 1 UNL11111111 0.1346 44 H -3.5271 0.3647 -0.0605 H 1 UNL11111111 0.1668 45 H -3.5487 0.2724 -1.8318 H 1 UNL11111111 0.1552 46 H -4.2008 2.6709 -2.0222 H 1 UNL11111111 0.1391 47 H -5.3098 1.8813 -0.8534 H 1 UNL11111111 0.1390 48 H 4.3922 0.3796 0.9773 H 1 UNL11111111 0.1928 49 H -4.5597 3.7280 0.4159 H 1 UNL11111111 0.3286 50 H 3.0681 -0.7347 -1.5711 H 1 UNL11111111 0.1855 51 H 4.6424 -1.4216 -1.2370 H 1 UNL11111111 0.2179 52 H 5.6017 0.9600 -1.5013 H 1 UNL11111111 0.3379 53 H 0.7173 -1.6148 2.0206 H 1 UNL11111111 0.1855 54 H 1.7373 -2.8909 -1.9910 H 1 UNL11111111 0.1618 55 H -0.6604 -3.0315 -2.5602 H 1 UNL11111111 0.1597 56 H -1.6195 -1.3925 2.6688 H 1 UNL11111111 0.1700 57 H -3.0324 -2.7892 -1.9178 H 1 UNL11111111 0.1784 58 H -4.0434 -1.5387 2.0979 H 1 UNL11111111 0.1849 @BOND 1 55 28 1 2 46 20 1 3 54 25 1 4 43 16 1 5 57 30 1 6 45 17 1 7 4 19 2 8 36 13 1 9 50 22 1 10 28 25 ar 11 28 27 ar 12 52 5 1 13 25 23 ar 14 51 22 1 15 40 15 1 16 37 13 1 17 20 17 1 18 20 47 1 19 20 10 1 20 16 42 1 21 16 17 1 22 16 8 1 23 17 44 1 24 30 27 ar 25 30 32 ar 26 22 21 1 27 22 2 1 28 13 15 1 29 13 11 1 30 19 21 1 31 19 9 am 32 27 26 ar 33 5 21 1 34 1 32 1 35 15 9 1 36 15 41 1 37 21 48 1 38 10 49 1 39 10 18 am 40 23 2 1 41 23 24 ar 42 32 31 ar 43 8 11 1 44 8 18 am 45 9 14 1 46 7 2 2 47 35 12 1 48 2 6 2 49 11 12 1 50 11 33 1 51 18 3 2 52 26 24 ar 53 26 29 ar 54 24 53 1 55 12 14 1 56 12 34 1 57 31 29 ar 58 31 58 1 59 14 39 1 60 14 38 1 61 29 56 1