@MOLECULE 50327905 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.2911 -2.2872 -2.0681 O.2 1 noname -0.2616 2 C1 2.3881 -1.0413 -2.0952 C.2 1 noname 0.1351 3 N1 2.0813 -0.3123 -0.9750 N.3 1 noname -0.0855 4 C2 2.8150 -0.3953 -3.2861 C.2 1 noname 0.0876 5 C3 2.1763 1.0559 -1.0034 C.2 1 noname 0.0839 6 C4 1.7796 -1.0095 0.2536 C.3 1 noname 0.0243 7 N2 2.8884 0.9777 -3.2623 N.2 1 noname -0.1873 8 C5 3.1725 -1.1223 -4.4716 C.2 1 noname -0.0059 9 N3 1.9126 1.7956 0.1194 N.2 1 noname -0.2176 10 C6 2.5891 1.7308 -2.1866 C.2 1 noname 0.0330 11 C7 0.7292 -2.1881 0.2398 C.3 1 noname -0.0341 12 C8 3.1124 -1.2079 1.0509 C.3 1 noname -0.0341 13 C9 3.5997 -0.4215 -5.6427 C.2 1 noname 0.0392 14 C10 3.1248 -2.5597 -4.5610 C.2 1 noname 0.0043 15 C11 2.0214 3.1435 0.1373 C.2 1 noname 0.0863 16 C12 2.6914 3.1301 -2.1819 C.2 1 noname 0.0560 17 C13 1.1121 -3.3905 1.1548 C.3 1 noname -0.0255 18 C14 3.6668 -2.6430 0.8749 C.3 1 noname -0.0255 19 N4 3.9257 -1.1497 -6.7542 N.2 1 noname -0.2168 20 C15 3.4604 -3.3170 -5.7070 C.2 1 noname 0.0143 21 N5 2.4017 3.7739 -1.0117 N.2 1 noname -0.2407 22 N6 1.7629 3.8406 1.2521 N.3 1 noname -0.0799 23 C16 3.0907 3.8676 -3.3770 C.3 1 noname 0.0478 24 C17 2.6308 -3.7773 1.1608 C.3 1 noname 0.0542 25 C18 3.8682 -2.5211 -6.8125 C.2 1 noname 0.0730 26 O2 2.9484 -4.3440 2.4232 O.3 1 noname -0.3930 27 O3 4.2121 -3.1368 -7.9637 O.3 1 noname -0.2428 28 C19 3.0626 -3.2816 -8.7847 C.3 1 noname 0.0440 29 H1 1.1435 -0.2689 0.7384 H 1 noname 0.0477 30 H2 -0.1881 -1.7790 0.6634 H 1 noname 0.0284 31 H3 0.7318 -2.5820 -0.7766 H 1 noname 0.0284 32 H4 3.8470 -0.5411 0.5994 H 1 noname 0.0284 33 H5 2.8610 -1.1069 2.1067 H 1 noname 0.0284 34 H6 3.6767 0.6648 -5.6880 H 1 noname 0.0847 35 H7 2.8068 -3.1241 -3.6844 H 1 noname 0.0631 36 H8 0.8894 -3.0630 2.1704 H 1 noname 0.0293 37 H9 0.5925 -4.2511 0.7335 H 1 noname 0.0293 38 H10 3.9204 -2.7301 -0.1816 H 1 noname 0.0293 39 H11 4.4432 -2.7506 1.6324 H 1 noname 0.0293 40 H12 3.4098 -4.4054 -5.7354 H 1 noname 0.0667 41 H13 2.5175 4.1033 1.8699 H 1 noname 0.1273 42 H14 0.8134 4.1033 1.4747 H 1 noname 0.1273 43 H15 3.3546 3.1642 -4.1668 H 1 noname 0.0296 44 H16 2.2638 4.4946 -3.7103 H 1 noname 0.0296 45 H17 3.9520 4.4946 -3.1463 H 1 noname 0.0296 46 H18 2.7619 -4.5359 0.3892 H 1 noname 0.0600 47 H19 2.9319 -5.3016 2.3574 H 1 noname 0.2104 48 H20 2.1789 -3.3929 -8.1563 H 1 noname 0.0535 49 H21 2.9520 -2.3985 -9.4140 H 1 noname 0.0535 50 H22 3.1745 -4.1645 -9.4140 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 2 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 2 21 15 21 2 22 15 22 1 23 16 23 1 24 16 21 1 25 24 17 1 26 18 24 1 27 19 25 2 28 20 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 26 47 1 51 28 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1