@MOLECULE 125520 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 -0.7860 -6.4758 -0.8871 F 1 noname -0.1465 2 C1 -1.2544 -5.4345 -0.2634 C.2 1 noname 0.0783 3 C2 -2.1970 -5.5444 0.7974 C.2 1 noname 0.0787 4 C3 -0.8572 -4.1022 -0.5971 C.2 1 noname 0.0228 5 O1 -2.6252 -6.7676 1.1754 O.3 1 noname -0.2346 6 N1 -2.6814 -4.4323 1.4462 N.2 1 noname -0.2146 7 C4 -1.3624 -2.9480 0.0768 C.2 1 noname 0.0044 8 C5 -3.7785 -7.1181 0.4248 C.3 1 noname 0.0441 9 C6 -2.2970 -3.1538 1.1220 C.2 1 noname 0.0025 10 N2 -0.8905 -1.7543 -0.3570 N.3 1 noname 0.0154 11 C7 -0.9346 -0.3926 -0.1906 C.2 1 noname 0.0634 12 N3 -0.0082 0.0438 -1.0996 N.2 1 noname -0.2453 13 C8 -1.6421 0.5538 0.6599 C.2 1 noname 0.0134 14 C9 0.3410 1.3610 -1.2576 C.2 1 noname 0.0182 15 C10 -2.5905 0.4786 1.7549 C.2 1 noname 0.0827 16 C11 -1.3139 1.8896 0.3946 C.2 1 noname 0.0039 17 C12 -0.3244 2.3380 -0.4891 C.2 1 noname -0.0281 18 N4 -3.0802 1.6005 2.4292 N.2 1 noname -0.2172 19 N5 -3.0423 -0.7162 2.1800 N.2 1 noname -0.2385 20 C13 -0.0942 3.8076 -0.6347 C.3 1 noname 0.0338 21 C14 -3.9765 1.5136 3.4471 C.2 1 noname 0.0964 22 C15 -3.9414 -0.8582 3.1963 C.2 1 noname 0.0686 23 N6 -0.9628 4.4483 -1.7017 N.3 1 noname -0.2919 24 C16 0.0416 4.5674 0.7525 C.3 1 noname -0.0453 25 N7 -4.3952 0.2678 3.8097 N.2 1 noname -0.2274 26 N8 -4.4310 2.6095 4.0699 N.3 1 noname -0.0771 27 C17 -4.4026 -2.1792 3.6130 C.3 1 noname 0.0696 28 C18 -1.2729 3.6284 -2.9631 C.3 1 noname 0.0225 29 C19 -0.6135 5.9065 -1.8879 C.3 1 noname 0.0225 30 C20 -1.2616 4.4665 -4.2766 C.3 1 noname 0.0595 31 C21 0.2978 6.0647 -3.1281 C.3 1 noname 0.0595 32 O2 -0.2696 5.5303 -4.3563 O.3 1 noname -0.3786 33 H1 -0.1363 -3.9599 -1.4021 H 1 noname 0.0672 34 H2 -4.5933 -7.3659 1.1050 H 1 noname 0.0535 35 H3 -4.0726 -6.2773 -0.2035 H 1 noname 0.0535 36 H4 -3.5548 -7.9803 -0.2035 H 1 noname 0.0535 37 H5 -2.7240 -2.3215 1.6815 H 1 noname 0.0857 38 H6 -0.2464 -1.9641 -1.1061 H 1 noname 0.1358 39 H7 1.1223 1.6231 -1.9711 H 1 noname 0.0843 40 H8 -1.8824 2.6526 0.9264 H 1 noname 0.0635 41 H9 0.8850 3.8780 -1.1083 H 1 noname 0.0515 42 H10 0.1206 3.8390 1.5595 H 1 noname 0.0250 43 H11 0.9344 5.1925 0.7386 H 1 noname 0.0250 44 H12 -0.8370 5.1925 0.9119 H 1 noname 0.0250 45 H13 -3.7943 3.3576 4.3046 H 1 noname 0.1273 46 H14 -5.4103 2.6875 4.3046 H 1 noname 0.1273 47 H15 -4.4207 -2.2311 4.7016 H 1 noname 0.0312 48 H16 -5.4059 -2.3531 3.2242 H 1 noname 0.0312 49 H17 -3.7254 -2.9398 3.2242 H 1 noname 0.0312 50 H18 -0.4565 2.9119 -3.0544 H 1 noname 0.0454 51 H19 -2.2965 3.2753 -2.8383 H 1 noname 0.0454 52 H20 -1.5490 6.4207 -2.1081 H 1 noname 0.0454 53 H21 -0.0249 6.1949 -1.0170 H 1 noname 0.0454 54 H22 -0.9799 3.7850 -5.0793 H 1 noname 0.0579 55 H23 -2.2148 4.9936 -4.3186 H 1 noname 0.0579 56 H24 0.3972 7.1340 -3.3147 H 1 noname 0.0579 57 H25 1.1853 5.4577 -2.9495 H 1 noname 0.0579 @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 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 23 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 4 33 1 37 8 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 14 39 1 43 16 40 1 44 20 41 1 45 24 42 1 46 24 43 1 47 24 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1