@MOLECULE 245522 62 66 1 SMALL USER_CHARGES @ATOM 1 F1 1.0109 -0.8507 -6.6816 F 1 noname -0.1250 2 C1 1.9521 -1.4057 -5.9753 C.2 1 noname 0.0924 3 N1 3.1438 -1.7403 -6.5610 N.2 1 noname -0.1766 4 C2 1.7450 -1.6688 -4.5819 C.2 1 noname 0.0283 5 C3 4.1860 -2.3283 -5.8831 C.2 1 noname 0.0645 6 C4 0.4822 -1.3213 -3.9446 C.2 1 noname -0.0299 7 C5 2.8539 -2.2862 -3.8864 C.2 1 noname -0.0086 8 O1 5.3244 -2.6235 -6.5459 O.3 1 noname -0.2408 9 C6 4.0872 -2.6309 -4.4990 C.2 1 noname 0.0007 10 C7 0.3056 -1.6040 -2.5577 C.2 1 noname -0.0044 11 C8 -0.6246 -0.6979 -4.6349 C.2 1 noname -0.0208 12 C9 5.2355 -3.9372 -7.0777 C.3 1 noname 0.0563 13 C10 -0.8964 -1.2725 -1.8921 C.2 1 noname 0.0158 14 C11 -1.8515 -0.3566 -4.0054 C.2 1 noname -0.0061 15 C12 6.5257 -4.2718 -7.8289 C.3 1 noname -0.0162 16 C13 -1.9712 -0.6470 -2.6223 C.2 1 noname 0.0475 17 C14 -1.1135 -1.4976 -0.5116 C.2 1 noname 0.0301 18 C15 6.4298 -5.6872 -8.4018 C.3 1 noname -0.0002 19 N2 -3.1278 -0.3010 -1.9728 N.2 1 noname -0.2391 20 N3 -0.3879 -2.0757 0.4824 N.3 1 noname -0.1035 21 C16 -2.3071 -1.0714 0.0848 C.2 1 noname 0.0324 22 N4 7.6627 -6.0069 -9.1196 N.3 1 noname -0.3092 23 C17 -3.3493 -0.4765 -0.6430 C.2 1 noname 0.0275 24 C18 -1.1174 -1.9508 1.6283 C.2 1 noname 0.1307 25 C19 0.9297 -2.6211 0.3631 C.3 1 noname 0.0491 26 N5 -2.2879 -1.3321 1.3941 N.3 1 noname -0.1055 27 C20 7.5711 -7.3594 -9.6671 C.3 1 noname -0.0136 28 C21 8.7963 -5.9293 -8.1997 C.3 1 noname -0.0136 29 O2 -0.7458 -2.3584 2.7500 O.2 1 noname -0.2509 30 C22 1.9082 -2.4705 1.5049 C.3 1 noname 0.0633 31 C23 1.0175 -4.1014 0.0490 C.3 1 noname -0.0107 32 C24 -3.2892 -1.0224 2.3373 C.3 1 noname 0.0008 33 O3 2.9756 -3.3231 1.1340 O.3 1 noname -0.3796 34 C25 2.4366 -4.4366 0.4554 C.3 1 noname 0.0484 35 H1 2.7528 -2.5077 -2.8240 H 1 noname 0.0632 36 H2 4.9024 -3.0960 -3.9446 H 1 noname 0.0667 37 H3 1.1062 -2.0837 -1.9945 H 1 noname 0.0636 38 H4 -0.5280 -0.4710 -5.6966 H 1 noname 0.0629 39 H5 5.1675 -4.5971 -6.2128 H 1 noname 0.0573 40 H6 4.4220 -3.9031 -7.8024 H 1 noname 0.0573 41 H7 -2.6665 0.1085 -4.5601 H 1 noname 0.0645 42 H8 6.5805 -3.5914 -8.6787 H 1 noname 0.0303 43 H9 7.3260 -4.2853 -7.0890 H 1 noname 0.0303 44 H10 6.3836 -6.3797 -7.5614 H 1 noname 0.0431 45 H11 5.6381 -5.6857 -9.1510 H 1 noname 0.0431 46 H12 -4.2919 -0.1638 -0.1939 H 1 noname 0.0857 47 H13 1.1479 -1.9398 -0.4592 H 1 noname 0.0501 48 H14 7.5224 -8.0795 -8.8503 H 1 noname 0.0394 49 H15 6.6734 -7.4434 -10.2796 H 1 noname 0.0394 50 H16 8.4493 -7.5637 -10.2796 H 1 noname 0.0394 51 H17 8.4329 -5.9542 -7.1724 H 1 noname 0.0394 52 H18 9.4614 -6.7758 -8.3704 H 1 noname 0.0394 53 H19 9.3398 -5.0000 -8.3704 H 1 noname 0.0394 54 H20 2.2977 -1.4525 1.5074 H 1 noname 0.0583 55 H21 1.4655 -2.8868 2.4098 H 1 noname 0.0583 56 H22 0.3374 -4.6331 0.7145 H 1 noname 0.0307 57 H23 0.9330 -4.2274 -1.0304 H 1 noname 0.0307 58 H24 -2.8905 -1.1457 3.3442 H 1 noname 0.0404 59 H25 -3.6126 0.0092 2.1984 H 1 noname 0.0404 60 H26 -4.1386 -1.6913 2.1984 H 1 noname 0.0404 61 H27 2.3996 -5.2426 1.1883 H 1 noname 0.0566 62 H28 3.0324 -4.5503 -0.4502 H 1 noname 0.0566 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 16 1 19 15 18 1 20 16 19 2 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 25 20 1 27 21 26 1 28 21 23 2 29 22 27 1 30 22 28 1 31 24 29 2 32 24 26 1 33 25 30 1 34 25 31 1 35 26 32 1 36 30 33 1 37 31 34 1 38 33 34 1 39 7 35 1 40 9 36 1 41 10 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 14 41 1 46 15 42 1 47 15 43 1 48 18 44 1 49 18 45 1 50 23 46 1 51 25 47 1 52 27 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 34 61 1 66 34 62 1 @SUBSTRUCTURE 1 noname 1