@MOLECULE 111667 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5494 3.2818 1.0587 O.2 1 noname -0.2964 2 C1 -1.7570 2.3220 0.9434 C.2 1 noname 0.0381 3 N1 -2.0566 0.9585 1.4441 N.3 1 noname -0.0792 4 C2 -0.3707 2.4453 0.2644 C.3 1 noname 0.0344 5 C3 -2.4840 -0.1256 0.5056 C.3 1 noname 0.0159 6 C4 -0.2843 1.6193 -1.0435 C.3 1 noname 0.0128 7 C5 -1.5487 -0.5225 -0.6767 C.3 1 noname 0.0176 8 N2 -0.3137 0.2042 -0.7876 N.3 1 noname -0.0888 9 C6 0.8847 -0.4298 -0.6284 C.2 1 noname 0.0564 10 N3 1.6622 -0.6261 -1.7489 N.2 1 noname -0.2404 11 C7 1.3902 -0.7811 0.6664 C.2 1 noname 0.0228 12 C8 2.9321 -1.1143 -1.6455 C.2 1 noname 0.0410 13 C9 0.7413 -0.6859 1.7888 C.1 1 noname -0.0112 14 C10 2.7140 -1.2581 0.7393 C.2 1 noname 0.0319 15 N4 3.4334 -1.4038 -0.4082 N.2 1 noname -0.2611 16 C11 0.0858 -0.5841 2.7771 C.1 1 noname -0.0264 17 C12 3.3080 -1.5924 2.0304 C.3 1 noname 0.0469 18 C13 -0.7005 -0.4190 3.8040 C.2 1 noname -0.0258 19 C14 4.5453 -0.7229 2.2630 C.3 1 noname -0.0597 20 C15 -0.3029 0.4511 4.8476 C.2 1 noname 0.0130 21 C16 -1.9824 -1.0539 3.9030 C.2 1 noname -0.0243 22 N5 -1.1506 0.6045 5.9234 N.2 1 noname -0.2633 23 C17 -2.8633 -0.8733 5.0120 C.2 1 noname -0.0315 24 C18 -2.3764 -0.0194 6.0376 C.2 1 noname 0.0173 25 N6 -3.1195 0.1837 7.1340 N.3 1 noname -0.1209 26 H1 -1.9689 0.7669 2.4318 H 1 noname 0.1310 27 H2 -0.2676 3.4902 -0.0283 H 1 noname 0.0374 28 H3 0.3461 1.9993 0.9539 H 1 noname 0.0374 29 H4 -2.5427 -1.0096 1.1407 H 1 noname 0.0446 30 H5 -3.3864 0.2736 0.0425 H 1 noname 0.0446 31 H6 -1.1881 1.8184 -1.6192 H 1 noname 0.0440 32 H7 0.6950 1.8034 -1.4854 H 1 noname 0.0440 33 H8 -1.2270 -1.5481 -0.4954 H 1 noname 0.0448 34 H9 -2.0770 -0.2715 -1.5965 H 1 noname 0.0448 35 H10 3.5374 -1.2707 -2.5384 H 1 noname 0.1062 36 H11 2.5670 -1.3182 2.7813 H 1 noname 0.0329 37 H12 3.6431 -2.6263 1.9474 H 1 noname 0.0329 38 H13 4.7112 -0.6063 3.3340 H 1 noname 0.0234 39 H14 5.4147 -1.1997 1.8104 H 1 noname 0.0234 40 H15 4.3913 0.2566 1.8104 H 1 noname 0.0234 41 H16 0.6415 0.9948 4.8232 H 1 noname 0.0853 42 H17 -2.3042 -1.7081 3.0928 H 1 noname 0.0637 43 H18 -3.8398 -1.3539 5.0716 H 1 noname 0.0656 44 H19 -2.6755 0.2602 8.0380 H 1 noname 0.1257 45 H20 -4.1236 0.2602 7.0565 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 8 1 9 8 9 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 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 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