@MOLECULE 50313645 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 -1.5592 -0.2122 2.4323 N.2 1 noname -0.2587 2 C1 -1.2473 -0.7392 1.2089 C.2 1 noname 0.0617 3 C2 -1.2630 1.0742 2.8033 C.2 1 noname 0.0606 4 N2 -1.5637 -2.0054 0.9053 N.3 1 noname -0.1091 5 C3 -0.5825 0.0863 0.2731 C.2 1 noname 0.0013 6 N3 -0.6217 1.8876 1.9095 N.2 1 noname -0.2414 7 C4 -0.2979 1.3977 0.6703 C.2 1 noname 0.1193 8 C5 -0.1087 -0.0776 -1.0344 C.2 1 noname 0.0514 9 N4 0.3196 1.9734 -0.3779 N.3 1 noname 0.0316 10 N5 0.4251 1.1168 -1.3608 N.2 1 noname -0.2998 11 C6 -0.1386 -1.2201 -1.8859 C.2 1 noname -0.0257 12 C7 0.8449 3.2814 -0.3564 C.3 1 noname -0.0081 13 C8 0.3343 -1.1665 -3.2363 C.2 1 noname 0.0221 14 C9 -0.6319 -2.4617 -1.3900 C.2 1 noname -0.0029 15 C10 2.3507 3.2994 -0.5598 C.3 1 noname -0.0324 16 C11 0.3206 4.2197 -1.4353 C.3 1 noname -0.0324 17 N6 0.3137 -2.2908 -4.0206 N.2 1 noname -0.2474 18 C12 -0.6392 -3.5954 -2.2175 C.2 1 noname -0.0049 19 C13 2.6231 4.7855 -0.7166 C.3 1 noname -0.0514 20 C14 1.3759 5.3385 -1.4270 C.3 1 noname -0.0514 21 C15 -0.1572 -3.4703 -3.5187 C.2 1 noname 0.0721 22 C16 -1.0436 -4.8910 -1.9854 C.2 1 noname -0.0325 23 N7 -0.2575 -4.6813 -4.0970 N.3 1 noname -0.0402 24 C17 -0.7817 -5.5423 -3.1996 C.2 1 noname -0.1143 25 H1 -1.5329 1.4441 3.7925 H 1 noname 0.1062 26 H2 -2.5316 -2.2705 0.7908 H 1 noname 0.1258 27 H3 -0.8344 -2.6947 0.7908 H 1 noname 0.1258 28 H4 0.4960 3.5501 0.6406 H 1 noname 0.0527 29 H5 0.7193 -0.2474 -3.6781 H 1 noname 0.0847 30 H6 -1.0065 -2.5449 -0.3698 H 1 noname 0.0637 31 H7 2.8262 2.9578 0.3596 H 1 noname 0.0286 32 H8 2.5762 2.8068 -1.5056 H 1 noname 0.0286 33 H9 0.3742 3.7013 -2.3927 H 1 noname 0.0286 34 H10 -0.6270 4.6359 -1.0933 H 1 noname 0.0286 35 H11 2.6619 5.2203 0.2822 H 1 noname 0.0267 36 H12 3.4714 4.8952 -1.3922 H 1 noname 0.0267 37 H13 1.6526 5.5293 -2.4639 H 1 noname 0.0267 38 H14 0.9844 6.1472 -0.8098 H 1 noname 0.0267 39 H15 -1.4663 -5.2999 -1.0676 H 1 noname 0.0643 40 H16 0.0143 -4.9057 -5.0435 H 1 noname 0.1537 41 H17 -0.9641 -6.5941 -3.4199 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 9 10 1 14 11 13 2 15 11 14 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 22 1 24 18 21 1 25 19 20 1 26 21 23 1 27 22 24 2 28 23 24 1 29 3 25 1 30 4 26 1 31 4 27 1 32 12 28 1 33 13 29 1 34 14 30 1 35 15 31 1 36 15 32 1 37 16 33 1 38 16 34 1 39 19 35 1 40 19 36 1 41 20 37 1 42 20 38 1 43 22 39 1 44 23 40 1 45 24 41 1 @SUBSTRUCTURE 1 noname 1