@MOLECULE 111740 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3877 -5.8231 1.9836 O.2 1 noname -0.2904 2 C1 0.4344 -4.8816 1.9652 C.2 1 noname 0.0487 3 N1 1.8617 -4.9730 2.3674 N.3 1 noname -0.0667 4 C2 0.1302 -3.4258 1.5182 C.3 1 noname 0.0787 5 C3 2.2110 -4.1193 3.5406 C.3 1 noname 0.0187 6 C4 2.7989 -5.7902 1.7026 C.3 1 noname -0.0057 7 N2 0.8196 -2.3976 2.2994 N.3 1 noname -0.0831 8 C5 1.7569 -2.6358 3.3865 C.3 1 noname 0.0184 9 C6 0.7001 -1.1113 1.8470 C.2 1 noname 0.0567 10 N3 1.8264 -0.5346 1.3104 N.2 1 noname -0.2396 11 C7 -0.5540 -0.4273 1.8043 C.2 1 noname 0.0236 12 C8 1.7942 0.6384 0.6210 C.2 1 noname 0.0411 13 C9 -1.6258 -0.8753 2.3983 C.1 1 noname -0.0110 14 C10 -0.5751 0.7741 1.0565 C.2 1 noname 0.0321 15 N4 0.5783 1.2433 0.4910 N.2 1 noname -0.2604 16 C11 -2.5901 -1.2990 2.9523 C.1 1 noname -0.0264 17 C12 -1.8247 1.5104 0.8891 C.3 1 noname 0.0469 18 C13 -3.6243 -1.7560 3.5447 C.2 1 noname -0.0258 19 C14 -2.5433 1.0165 -0.3681 C.3 1 noname -0.0597 20 C15 -3.5781 -3.0410 4.1578 C.2 1 noname 0.0130 21 C16 -4.8206 -0.9705 3.5856 C.2 1 noname -0.0243 22 N5 -4.7208 -3.4877 4.7834 N.2 1 noname -0.2633 23 C17 -5.9911 -1.4603 4.2422 C.2 1 noname -0.0315 24 C18 -5.8968 -2.7499 4.8405 C.2 1 noname 0.0173 25 N6 -6.9631 -3.2613 5.4706 N.3 1 noname -0.1209 26 H1 0.5273 -3.3155 0.5091 H 1 noname 0.0531 27 H2 -0.9286 -3.2512 1.7093 H 1 noname 0.0531 28 H3 1.6445 -4.5361 4.3733 H 1 noname 0.0449 29 H4 3.3005 -4.1124 3.5719 H 1 noname 0.0449 30 H5 3.4056 -6.3192 2.4375 H 1 noname 0.0399 31 H6 2.2729 -6.5123 1.0781 H 1 noname 0.0399 32 H7 3.4427 -5.1707 1.0781 H 1 noname 0.0399 33 H8 1.1969 -2.3793 4.2858 H 1 noname 0.0448 34 H9 2.6402 -2.0594 3.1115 H 1 noname 0.0448 35 H10 2.6983 1.0723 0.1937 H 1 noname 0.1062 36 H11 -2.4442 1.2484 1.7468 H 1 noname 0.0329 37 H12 -1.5402 2.5489 0.7193 H 1 noname 0.0329 38 H13 -2.5493 -0.0734 -0.3786 H 1 noname 0.0234 39 H14 -3.5689 1.3856 -0.3690 H 1 noname 0.0234 40 H15 -2.0235 1.3856 -1.2523 H 1 noname 0.0234 41 H16 -2.6873 -3.6691 4.1483 H 1 noname 0.0853 42 H17 -4.8404 0.0109 3.1117 H 1 noname 0.0637 43 H18 -6.9117 -0.8782 4.2847 H 1 noname 0.0656 44 H19 -7.7432 -2.6654 5.7081 H 1 noname 0.1257 45 H20 -6.9867 -4.2427 5.7081 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 7 9 1 9 7 8 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 3 17 14 17 1 18 14 15 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 24 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 6 32 1 35 8 33 1 36 8 34 1 37 12 35 1 38 17 36 1 39 17 37 1 40 19 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 23 43 1 46 25 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1