@MOLECULE 111750 52 55 1 SMALL USER_CHARGES @ATOM 1 N1 -1.6289 -2.6856 2.8174 N.2 1 noname -0.2403 2 C1 -2.2341 -2.5381 1.5939 C.2 1 noname 0.0564 3 C2 -0.9833 -3.8300 3.1682 C.2 1 noname 0.0410 4 N2 -2.7415 -1.3162 1.2997 N.3 1 noname -0.0882 5 C3 -2.2521 -3.5913 0.6350 C.2 1 noname 0.0229 6 N3 -0.9673 -4.8362 2.2462 N.2 1 noname -0.2610 7 C4 -4.1509 -1.0024 1.4453 C.3 1 noname 0.0178 8 C5 -1.7794 -0.2963 0.9746 C.3 1 noname 0.0178 9 C6 -2.8432 -3.4862 -0.5241 C.1 1 noname -0.0112 10 C7 -1.5682 -4.7662 1.0188 C.2 1 noname 0.0319 11 C8 -4.2983 0.1763 2.4662 C.3 1 noname 0.0164 12 C9 -1.8190 0.6729 2.1817 C.3 1 noname 0.0164 13 C10 -3.3939 -3.3734 -1.5736 C.1 1 noname -0.0264 14 C11 -1.5026 -5.9046 0.1069 C.3 1 noname 0.0469 15 N4 -3.1803 1.1373 2.4049 N.3 1 noname -0.1242 16 C12 -3.9806 -3.2501 -2.6998 C.2 1 noname -0.0258 17 C13 -0.2612 -5.7781 -0.7783 C.3 1 noname -0.0597 18 C14 -3.3588 2.5018 2.5196 C.2 1 noname -0.0001 19 C15 -4.3290 -1.9536 -3.1773 C.2 1 noname 0.0130 20 C16 -4.2818 -4.4176 -3.4721 C.2 1 noname -0.0243 21 C17 -2.7222 3.3035 3.5406 C.2 1 noname -0.0122 22 C18 -4.1620 3.1829 1.5502 C.2 1 noname -0.0473 23 N5 -4.9603 -1.8755 -4.3994 N.2 1 noname -0.2633 24 C19 -4.9377 -4.3053 -4.7368 C.2 1 noname -0.0315 25 N6 -2.8934 4.6689 3.5043 N.2 1 noname -0.2589 26 C20 -4.3270 4.5925 1.5302 C.2 1 noname -0.0304 27 C21 -5.2662 -2.9885 -5.1722 C.2 1 noname 0.0173 28 C22 -3.6472 5.3170 2.5464 C.2 1 noname -0.0359 29 N7 -5.8823 -2.8209 -6.3503 N.3 1 noname -0.1209 30 H1 -0.5022 -3.9357 4.1406 H 1 noname 0.1062 31 H2 -4.4760 -0.6487 0.4669 H 1 noname 0.0448 32 H3 -4.6063 -1.8910 1.8825 H 1 noname 0.0448 33 H4 -0.8048 -0.7835 0.9441 H 1 noname 0.0448 34 H5 -2.1577 0.2213 0.0930 H 1 noname 0.0448 35 H6 -5.1765 0.7497 2.1696 H 1 noname 0.0448 36 H7 -4.2414 -0.2556 3.4654 H 1 noname 0.0448 37 H8 -1.5545 0.1037 3.0729 H 1 noname 0.0448 38 H9 -1.2475 1.5612 1.9129 H 1 noname 0.0448 39 H10 -1.3703 -6.7851 0.7357 H 1 noname 0.0329 40 H11 -2.3770 -5.8224 -0.5386 H 1 noname 0.0329 41 H12 0.6252 -5.6878 -0.1503 H 1 noname 0.0234 42 H13 -0.1719 -6.6636 -1.4076 H 1 noname 0.0234 43 H14 -0.3523 -4.8928 -1.4076 H 1 noname 0.0234 44 H15 -4.1172 -1.0413 -2.6198 H 1 noname 0.0853 45 H16 -4.0088 -5.4024 -3.0932 H 1 noname 0.0637 46 H17 -2.1129 2.8782 4.3382 H 1 noname 0.0856 47 H18 -4.6750 2.5973 0.7873 H 1 noname 0.0640 48 H19 -5.1758 -5.1814 -5.3400 H 1 noname 0.0656 49 H20 -4.9400 5.0897 0.7783 H 1 noname 0.0639 50 H21 -3.7058 6.4044 2.5925 H 1 noname 0.0839 51 H22 -6.8895 -2.7577 -6.3889 H 1 noname 0.1257 52 H23 -5.3393 -2.7577 -7.1996 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 10 1 11 7 11 1 12 8 12 1 13 9 13 3 14 10 14 1 15 11 15 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 16 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 24 27 1 30 25 28 2 31 26 28 1 32 27 29 1 33 3 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 14 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 24 48 1 52 26 49 1 53 28 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1