@MOLECULE 118796499 55 59 1 SMALL USER_CHARGES @ATOM 1 F1 4.6784 -4.5930 -4.5730 F 1 noname -0.2509 2 O1 -4.3431 1.7490 1.0417 O.2 1 noname -0.2966 3 N1 1.4722 0.0404 0.0421 N.3 1 noname -0.0560 4 C1 2.3133 -1.1100 -0.0662 C.3 1 noname -0.0581 5 C2 0.1255 0.0255 0.1402 C.2 1 noname -0.0708 6 C3 1.8538 1.3379 0.0953 C.2 1 noname -0.0771 7 C4 -0.3500 1.3364 0.2449 C.2 1 noname -0.0141 8 C5 0.7368 2.1778 0.1984 C.2 1 noname -0.0172 9 C6 2.5081 -1.4622 -1.5423 C.3 1 noname -0.0369 10 C7 3.4085 -2.6937 -1.6582 C.3 1 noname -0.0493 11 C8 -1.7196 1.6095 0.3692 C.2 1 noname -0.0029 12 C9 -0.7675 -1.0544 0.1759 C.2 1 noname -0.0312 13 C10 3.1345 1.9084 0.0670 C.2 1 noname -0.0336 14 C11 -2.6248 0.5169 0.3956 C.2 1 noname -0.0113 15 C12 0.8471 3.5857 0.2522 C.2 1 noname -0.0339 16 C13 3.6033 -3.0459 -3.1343 C.3 1 noname -0.0245 17 C14 -2.1250 -0.8065 0.4218 C.2 1 noname -0.0162 18 C15 3.2722 3.3041 0.0902 C.2 1 noname -0.0473 19 C16 2.1386 4.1382 0.1779 C.2 1 noname -0.0447 20 C17 -4.0104 0.7495 0.3469 C.2 1 noname 0.0643 21 C18 -4.9870 -0.0236 -0.3916 C.2 1 noname -0.0038 22 C19 4.5038 -4.2774 -3.2503 C.3 1 noname 0.0895 23 C20 -6.4159 0.1815 -0.2809 C.2 1 noname -0.0081 24 C21 -7.3329 -0.7317 -0.9451 C.2 1 noname -0.0293 25 C22 -4.5932 -1.0622 -1.2986 C.2 1 noname -0.0149 26 C23 -7.0014 1.2582 0.4612 C.2 1 noname -0.0380 27 C24 -6.8697 -1.8302 -1.6892 C.2 1 noname -0.0294 28 C25 -5.4879 -1.9878 -1.8871 C.2 1 noname -0.0427 29 C26 -8.7423 -0.5568 -0.9463 C.2 1 noname -0.0461 30 C27 -8.4108 1.4410 0.4766 C.2 1 noname -0.0556 31 C28 -9.2692 0.5614 -0.2405 C.2 1 noname -0.0567 32 H1 1.8480 -1.9501 0.4495 H 1 noname 0.0472 33 H2 3.2812 -0.8964 0.3872 H 1 noname 0.0472 34 H3 1.5402 -1.6758 -1.9957 H 1 noname 0.0283 35 H4 2.9733 -0.6221 -2.0579 H 1 noname 0.0283 36 H5 2.9433 -3.5338 -1.1426 H 1 noname 0.0268 37 H6 4.3765 -2.4801 -1.2048 H 1 noname 0.0268 38 H7 -2.0181 2.5897 0.4057 H 1 noname 0.0637 39 H8 -0.4357 -2.0085 0.0299 H 1 noname 0.0642 40 H9 3.9459 1.2979 0.0091 H 1 noname 0.0642 41 H10 0.0153 4.1802 0.3239 H 1 noname 0.0629 42 H11 2.6354 -3.2595 -3.5877 H 1 noname 0.0293 43 H12 4.0686 -2.2058 -3.6500 H 1 noname 0.0293 44 H13 -2.7460 -1.6058 0.5383 H 1 noname 0.0630 45 H14 4.2059 3.7032 0.0298 H 1 noname 0.0623 46 H15 2.2517 5.1549 0.1791 H 1 noname 0.0622 47 H16 4.0385 -5.1175 -2.7347 H 1 noname 0.0623 48 H17 5.4717 -4.0638 -2.7969 H 1 noname 0.0623 49 H18 -3.6216 -1.2312 -1.5654 H 1 noname 0.0630 50 H19 -6.4022 1.8983 0.9823 H 1 noname 0.0629 51 H20 -7.5280 -2.5041 -2.0804 H 1 noname 0.0629 52 H21 -5.1329 -2.7614 -2.4491 H 1 noname 0.0623 53 H22 -9.3551 -1.2092 -1.4354 H 1 noname 0.0629 54 H23 -8.8123 2.2131 1.0088 H 1 noname 0.0622 55 H24 -10.2744 0.7343 -0.2489 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 20 2 3 3 4 1 4 3 5 1 5 3 6 1 6 4 9 1 7 4 32 1 8 4 33 1 9 5 7 2 10 5 12 1 11 6 8 1 12 6 13 2 13 7 8 1 14 7 11 1 15 8 15 2 16 9 10 1 17 9 34 1 18 9 35 1 19 10 16 1 20 10 36 1 21 10 37 1 22 11 14 2 23 11 38 1 24 12 17 2 25 12 39 1 26 13 18 1 27 13 40 1 28 14 17 1 29 14 20 1 30 15 19 1 31 15 41 1 32 16 22 1 33 16 42 1 34 16 43 1 35 17 44 1 36 18 19 2 37 18 45 1 38 19 46 1 39 20 21 1 40 21 23 1 41 21 25 2 42 22 47 1 43 22 48 1 44 23 24 1 45 23 26 2 46 24 27 1 47 24 29 2 48 25 28 1 49 25 49 1 50 26 30 1 51 26 50 1 52 27 28 2 53 27 51 1 54 28 52 1 55 29 31 1 56 29 53 1 57 30 31 2 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1