@MOLECULE 50430368 46 49 1 SMALL USER_CHARGES @ATOM 1 F1 3.3667 6.6065 1.7793 F 1 noname -0.1655 2 C1 3.1920 5.6595 0.9045 C.2 1 noname 0.0214 3 C2 3.5587 4.3542 1.2106 C.2 1 noname -0.0103 4 C3 2.6387 5.9531 -0.3364 C.2 1 noname -0.0150 5 C4 3.3721 3.3425 0.2759 C.2 1 noname -0.0400 6 C5 2.4520 4.9414 -1.2711 C.2 1 noname -0.0463 7 C6 2.8187 3.6361 -0.9649 C.2 1 noname -0.0653 8 C7 3.7573 1.9714 0.5975 C.3 1 noname 0.0212 9 C8 3.4485 1.0622 -0.5937 C.3 1 noname 0.0621 10 N1 4.1995 1.5181 -1.7623 N.3 1 noname -0.3215 11 C9 3.8337 -0.3089 -0.2722 C.2 1 noname -0.0043 12 N2 5.0946 -0.7651 -0.5505 N.2 1 noname -0.2065 13 N3 2.9471 -1.1621 0.3110 N.3 1 noname 0.0430 14 C10 5.4784 -2.0546 -0.2554 C.2 1 noname 0.0675 15 C11 3.2403 -2.4555 0.6490 C.2 1 noname 0.0530 16 C12 6.7940 -2.4967 -0.5780 C.2 1 noname 0.0557 17 C13 4.5295 -2.9421 0.3771 C.2 1 noname 0.0398 18 O1 2.3809 -3.1867 1.1869 O.2 1 noname -0.2884 19 O2 7.6830 -1.6798 -1.1821 O.3 1 noname -0.2651 20 C14 7.1323 -3.8440 -0.2339 C.2 1 noname 0.0141 21 C15 4.8819 -4.2608 0.6910 C.2 1 noname -0.0004 22 C16 8.4275 -0.9790 -0.1968 C.3 1 noname 0.0424 23 C17 6.1905 -4.7357 0.4040 C.2 1 noname -0.0138 24 C18 6.5089 -6.0527 0.9126 C.2 1 noname 0.0101 25 C19 5.6830 -7.1849 1.0991 C.2 1 noname 0.0275 26 C20 7.7353 -6.4828 1.4418 C.2 1 noname -0.0727 27 N4 6.3849 -8.1479 1.7146 N.2 1 noname -0.2989 28 N5 7.5892 -7.7296 1.9105 N.3 1 noname -0.0298 29 H1 3.9927 4.1239 2.1837 H 1 noname 0.0656 30 H2 2.3511 6.9767 -0.5764 H 1 noname 0.0653 31 H3 2.0181 5.1717 -2.2441 H 1 noname 0.0623 32 H4 2.6724 2.8427 -1.6979 H 1 noname 0.0625 33 H5 4.8393 1.9868 0.7280 H 1 noname 0.0336 34 H6 3.1132 1.6645 1.4215 H 1 noname 0.0336 35 H7 2.3881 1.0666 -0.8462 H 1 noname 0.0544 36 H8 3.7230 1.6755 -2.6389 H 1 noname 0.1191 37 H9 5.1947 1.6755 -1.6931 H 1 noname 0.1191 38 H10 2.0182 -0.8156 0.5041 H 1 noname 0.1387 39 H11 8.1360 -4.2013 -0.4643 H 1 noname 0.0657 40 H12 4.1426 -4.9133 1.1556 H 1 noname 0.0638 41 H13 8.0987 -1.2885 0.7953 H 1 noname 0.0535 42 H14 9.4876 -1.2034 -0.3146 H 1 noname 0.0535 43 H15 8.2677 0.0927 -0.3146 H 1 noname 0.0535 44 H16 4.6395 -7.3006 0.8061 H 1 noname 0.0863 45 H17 8.6713 -5.9258 1.4830 H 1 noname 0.0813 46 H18 8.3020 -8.2877 2.3582 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 9 8 1 10 9 10 1 11 9 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 17 1 20 16 19 1 21 16 20 1 22 17 21 2 23 19 22 1 24 20 23 2 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 2 29 25 27 2 30 26 28 1 31 27 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 13 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 47 25 44 1 48 26 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1