@MOLECULE 136881 52 57 1 SMALL USER_CHARGES @ATOM 1 F1 -0.6870 -3.3576 0.1050 F 1 noname -0.1601 2 C1 0.0225 -2.2671 0.1000 C.2 1 noname 0.0528 3 C2 1.4573 -2.3897 0.2303 C.2 1 noname 0.0329 4 C3 -0.6563 -1.0336 -0.0327 C.2 1 noname 0.0547 5 C4 2.0637 -3.7072 0.4285 C.2 1 noname -0.0242 6 C5 2.2445 -1.1744 0.1888 C.2 1 noname 0.0230 7 C6 0.1808 0.1115 -0.0425 C.2 1 noname 0.0349 8 C7 3.4847 -3.8251 0.5494 C.2 1 noname 0.0134 9 C8 1.2906 -4.9268 0.5309 C.2 1 noname -0.0290 10 C9 1.5788 0.0593 0.0540 C.2 1 noname 0.0418 11 O1 -0.1539 1.4137 -0.1520 O.3 1 noname -0.3608 12 C10 4.0327 -5.0899 0.7500 C.2 1 noname 0.0595 13 C11 1.8503 -6.2162 0.7260 C.2 1 noname -0.0074 14 N1 2.0705 1.3016 -0.0023 N.2 1 noname -0.2018 15 C12 1.0088 2.1225 -0.1292 C.2 1 noname 0.1305 16 N2 5.3536 -5.1818 0.8985 N.2 1 noname -0.2416 17 C13 3.2634 -6.2924 0.8285 C.2 1 noname 0.0235 18 N3 1.0869 3.4571 -0.2205 N.3 1 noname -0.0644 19 C14 5.9495 -6.3754 1.1047 C.2 1 noname 0.0494 20 N4 3.9010 -7.4912 1.0082 N.2 1 noname -0.2338 21 N5 7.2571 -6.2828 1.1796 N.3 1 noname -0.0889 22 C15 5.2532 -7.5961 1.1490 C.2 1 noname 0.0122 23 C16 8.0215 -5.9631 0.0592 C.3 1 noname 0.0215 24 C17 7.9919 -5.7041 2.2215 C.3 1 noname 0.0215 25 C18 8.7129 -4.9918 1.0415 C.3 1 noname 0.0362 26 N6 10.1942 -5.0708 1.0102 N.3 1 noname -0.2932 27 C19 10.7982 -4.3641 2.1948 C.3 1 noname 0.0223 28 C20 10.7637 -4.7039 -0.3394 C.3 1 noname 0.0223 29 C21 12.0705 -3.4781 1.9655 C.3 1 noname 0.0595 30 C22 11.3540 -3.2659 -0.4614 C.3 1 noname 0.0595 31 O2 12.2527 -2.8997 0.6295 O.3 1 noname -0.3786 32 H1 -1.7409 -0.9703 -0.1205 H 1 noname 0.0682 33 H2 3.3321 -1.1881 0.2586 H 1 noname 0.0653 34 H3 4.1439 -2.9591 0.4892 H 1 noname 0.0652 35 H4 0.2047 -4.8699 0.4554 H 1 noname 0.0629 36 H5 1.2243 -7.1060 0.7939 H 1 noname 0.0646 37 H6 1.9895 3.9090 -0.2550 H 1 noname 0.1278 38 H7 0.2431 4.0112 -0.2550 H 1 noname 0.1278 39 H8 5.7328 -8.5655 1.2844 H 1 noname 0.0873 40 H9 8.6591 -6.7983 -0.2307 H 1 noname 0.0452 41 H10 7.4201 -5.4504 -0.6914 H 1 noname 0.0452 42 H11 7.3722 -5.0293 2.8119 H 1 noname 0.0452 43 H12 8.6184 -6.4444 2.7190 H 1 noname 0.0452 44 H13 8.6705 -3.9074 0.9392 H 1 noname 0.0494 45 H14 10.0159 -3.6777 2.5188 H 1 noname 0.0454 46 H15 11.1178 -5.1746 2.8499 H 1 noname 0.0454 47 H16 11.6016 -5.3863 -0.4815 H 1 noname 0.0454 48 H17 9.9117 -4.7381 -1.0185 H 1 noname 0.0454 49 H18 11.9607 -2.6071 2.6116 H 1 noname 0.0579 50 H19 12.9307 -4.1375 2.0813 H 1 noname 0.0579 51 H20 11.9840 -3.2532 -1.3508 H 1 noname 0.0579 52 H21 10.5200 -2.5694 -0.3742 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 1 16 12 16 2 17 12 17 1 18 13 17 1 19 14 15 2 20 15 18 1 21 16 19 1 22 17 20 2 23 19 21 1 24 19 22 2 25 20 22 1 26 21 23 1 27 21 24 1 28 23 25 1 29 24 25 1 30 25 26 1 31 26 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 31 1 36 30 31 1 37 4 32 1 38 6 33 1 39 8 34 1 40 9 35 1 41 13 36 1 42 18 37 1 43 18 38 1 44 22 39 1 45 23 40 1 46 23 41 1 47 24 42 1 48 24 43 1 49 25 44 1 50 27 45 1 51 27 46 1 52 28 47 1 53 28 48 1 54 29 49 1 55 29 50 1 56 30 51 1 57 30 52 1 @SUBSTRUCTURE 1 noname 1