@MOLECULE 125347 47 50 1 SMALL USER_CHARGES @ATOM 1 F1 2.9233 -1.7614 6.5805 F 1 noname -0.1465 2 C1 2.5152 -1.9454 5.3589 C.2 1 noname 0.0783 3 C2 1.9069 -3.1676 4.9292 C.2 1 noname 0.0787 4 C3 2.6425 -0.9377 4.3457 C.2 1 noname 0.0228 5 O1 1.7477 -4.1722 5.8169 O.3 1 noname -0.2346 6 N1 1.4818 -3.3425 3.6369 N.2 1 noname -0.2146 7 C4 2.1963 -1.1243 2.9892 C.2 1 noname 0.0044 8 C5 2.8960 -5.0074 5.7975 C.3 1 noname 0.0441 9 C6 1.6081 -2.3760 2.6847 C.2 1 noname 0.0025 10 N2 2.3504 -0.1129 2.0565 N.3 1 noname 0.0158 11 C7 2.1555 0.3051 0.7250 C.2 1 noname 0.0643 12 N3 2.6614 1.5955 0.6792 N.2 1 noname -0.2422 13 C8 1.6051 -0.2311 -0.5085 C.2 1 noname 0.0041 14 C9 2.7093 2.4469 -0.4136 C.2 1 noname 0.0272 15 C10 1.0158 -1.5061 -0.8616 C.2 1 noname 0.0826 16 C11 1.6318 0.6511 -1.6408 C.2 1 noname -0.0030 17 C12 3.2765 3.8006 -0.3454 C.2 1 noname -0.0098 18 C13 2.1588 1.9433 -1.6150 C.2 1 noname -0.0344 19 N4 0.5642 -1.7754 -2.1337 N.2 1 noname -0.2178 20 N5 0.8820 -2.5045 0.0579 N.2 1 noname -0.2392 21 C14 3.1812 4.5125 0.9042 C.2 1 noname 0.0001 22 C15 3.9256 4.4552 -1.4714 C.2 1 noname 0.0001 23 C16 0.0058 -2.9646 -2.4803 C.2 1 noname 0.0963 24 C17 0.3305 -3.7058 -0.2432 C.2 1 noname 0.0685 25 C18 3.7147 5.8323 1.0249 C.2 1 noname 0.0054 26 C19 4.4562 5.7744 -1.3298 C.2 1 noname 0.0054 27 N6 -0.1010 -3.9140 -1.5166 N.2 1 noname -0.2281 28 N7 -0.4242 -3.1917 -3.7290 N.3 1 noname -0.0772 29 C20 0.2030 -4.7478 0.7715 C.3 1 noname 0.0696 30 N8 4.3168 6.3769 -0.0944 N.2 1 noname -0.2452 31 H1 3.0993 0.0134 4.6192 H 1 noname 0.0672 32 H2 3.2011 -5.2294 6.8201 H 1 noname 0.0535 33 H3 2.6606 -5.9367 5.2787 H 1 noname 0.0535 34 H4 3.7076 -4.4972 5.2787 H 1 noname 0.0535 35 H5 1.2404 -2.6030 1.6840 H 1 noname 0.0857 36 H6 2.7934 0.6403 2.5630 H 1 noname 0.1358 37 H7 1.2206 0.3141 -2.5924 H 1 noname 0.0632 38 H8 2.1407 2.5504 -2.5201 H 1 noname 0.0645 39 H9 2.7013 4.0485 1.7658 H 1 noname 0.0645 40 H10 4.0155 3.9507 -2.4334 H 1 noname 0.0645 41 H11 3.6637 6.4095 1.9481 H 1 noname 0.0839 42 H12 4.9531 6.3062 -2.1412 H 1 noname 0.0839 43 H13 -1.4132 -3.2773 -3.9149 H 1 noname 0.1273 44 H14 0.2409 -3.2773 -4.4844 H 1 noname 0.1273 45 H15 0.2580 -4.2982 1.7629 H 1 noname 0.0312 46 H16 -0.7555 -5.2536 0.6545 H 1 noname 0.0312 47 H17 1.0113 -5.4697 0.6545 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 18 1 22 17 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 2 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 2 33 26 30 1 34 4 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 25 41 1 45 26 42 1 46 28 43 1 47 28 44 1 48 29 45 1 49 29 46 1 50 29 47 1 @SUBSTRUCTURE 1 noname 1