@MOLECULE 50327903 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.3898 -2.2338 -2.1116 O.2 1 noname -0.2616 2 C1 2.4374 -0.9848 -2.1258 C.2 1 noname 0.1352 3 N1 2.1712 -0.2826 -0.9784 N.3 1 noname -0.0855 4 C2 2.7667 -0.3077 -3.3303 C.2 1 noname 0.0885 5 C3 2.2121 1.0885 -0.9920 C.2 1 noname 0.0839 6 C4 1.9712 -1.0065 0.2554 C.3 1 noname 0.0243 7 N2 2.7890 1.0667 -3.2904 N.2 1 noname -0.1872 8 C5 3.0794 -1.0051 -4.5458 C.2 1 noname -0.0039 9 N3 1.9887 1.8032 0.1555 N.2 1 noname -0.2176 10 C6 2.5267 1.7940 -2.1875 C.2 1 noname 0.0330 11 C7 0.9675 -2.2249 0.2869 C.3 1 noname -0.0341 12 C8 3.3562 -1.1629 0.9685 C.3 1 noname -0.0341 13 C9 3.4081 -0.2735 -5.7298 C.2 1 noname 0.0281 14 C10 3.0812 -2.4421 -4.6537 C.2 1 noname -0.0092 15 C11 2.0469 3.1539 0.1871 C.2 1 noname 0.0863 16 C12 2.5757 3.1960 -2.1680 C.2 1 noname 0.0560 17 C13 1.4506 -3.4229 1.1593 C.3 1 noname -0.0252 18 C14 3.9534 -2.5729 0.7381 C.3 1 noname -0.0252 19 N4 3.6939 -0.9743 -6.8695 N.2 1 noname -0.2540 20 C15 3.3756 -3.1711 -5.8290 C.2 1 noname -0.0243 21 N5 2.3328 3.8131 -0.9731 N.2 1 noname -0.2407 22 N6 1.8298 3.8262 1.3257 N.3 1 noname -0.0799 23 C16 2.8736 3.9635 -3.3737 C.3 1 noname 0.0478 24 C17 2.9805 -3.7503 1.0685 C.3 1 noname 0.0578 25 C18 3.6853 -2.3460 -6.9448 C.2 1 noname 0.0133 26 O2 3.3952 -4.3201 2.3010 O.3 1 noname -0.3757 27 C19 4.0064 -2.9810 -8.2197 C.3 1 noname 0.0331 28 C20 2.6596 -5.5103 2.5435 C.3 1 noname 0.0702 29 C21 3.1065 -6.1244 3.8717 C.3 1 noname 0.0666 30 O3 2.3708 -7.3145 4.1142 O.3 1 noname -0.3938 31 H1 1.3377 -0.2975 0.7885 H 1 noname 0.0477 32 H2 0.0626 -1.8572 0.7707 H 1 noname 0.0284 33 H3 0.9238 -2.6054 -0.7336 H 1 noname 0.0284 34 H4 4.0362 -0.4623 0.4838 H 1 noname 0.0284 35 H5 3.1654 -1.0852 2.0388 H 1 noname 0.0284 36 H6 3.4407 0.8155 -5.7634 H 1 noname 0.0846 37 H7 2.8385 -3.0295 -3.7682 H 1 noname 0.0630 38 H8 1.2773 -3.1172 2.1911 H 1 noname 0.0293 39 H9 0.9397 -4.2977 0.7569 H 1 noname 0.0293 40 H10 4.1458 -2.6368 -0.3328 H 1 noname 0.0293 41 H11 4.7776 -2.6597 1.4461 H 1 noname 0.0293 42 H12 3.3649 -4.2603 -5.8706 H 1 noname 0.0641 43 H13 2.6072 4.0796 1.9186 H 1 noname 0.1273 44 H14 0.8887 4.0796 1.5910 H 1 noname 0.1273 45 H15 3.0774 3.2803 -4.1982 H 1 noname 0.0296 46 H16 2.0190 4.5916 -3.6251 H 1 noname 0.0296 47 H17 3.7470 4.5916 -3.1981 H 1 noname 0.0296 48 H18 3.0936 -4.4934 0.2791 H 1 noname 0.0602 49 H19 3.9772 -4.0644 -8.1035 H 1 noname 0.0295 50 H20 3.2779 -2.6764 -8.9711 H 1 noname 0.0295 51 H21 5.0040 -2.6764 -8.5362 H 1 noname 0.0295 52 H22 1.6219 -5.1941 2.6499 H 1 noname 0.0590 53 H23 2.9415 -6.1946 1.7433 H 1 noname 0.0590 54 H24 4.1442 -6.4405 3.7653 H 1 noname 0.0587 55 H25 2.8245 -5.4401 4.6719 H 1 noname 0.0587 56 H26 2.2863 -7.4512 5.0607 H 1 noname 0.2101 @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 26 28 1 32 28 29 1 33 29 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 20 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 @SUBSTRUCTURE 1 noname 1