@MOLECULE DB04591 55 59 1 SMALL USER_CHARGES @ATOM 1 F1 1.8036 -4.2395 -1.7106 F 1 noname -0.2035 2 C1 0.4342 -4.2958 -1.6756 C.3 1 noname 0.2753 3 F2 0.0561 -5.0403 -0.5882 F 1 noname -0.2035 4 C2 -0.0875 -4.8915 -2.9916 C.3 1 noname 0.0725 5 C3 -0.1268 -2.8914 -1.5709 C.3 1 noname 0.0671 6 N1 0.6749 -6.1541 -3.2550 N.3 1 noname -0.3085 7 C4 -1.6517 -5.0043 -3.0427 C.3 1 noname -0.0318 8 N2 0.0154 -2.3005 -0.3138 N.3 1 noname -0.0901 9 C5 -0.0567 -7.2545 -3.9544 C.3 1 noname -0.0043 10 C6 -2.0695 -6.4026 -2.5627 C.3 1 noname -0.0504 11 C7 -0.5968 -1.1264 -0.2203 C.2 1 noname 0.0762 12 C8 -1.4760 -7.5583 -3.3949 C.3 1 noname -0.0406 13 N3 -1.9614 -0.9548 -0.3555 N.2 1 noname -0.2484 14 C9 0.1986 0.0059 -0.0128 C.2 1 noname 0.0543 15 C10 -2.5999 0.2550 -0.2803 C.2 1 noname 0.0104 16 N4 1.5271 0.1558 0.0820 N.2 1 noname -0.1832 17 C11 -0.4432 1.2393 0.0883 C.2 1 noname 0.0878 18 C12 -1.8384 1.4230 -0.0446 C.2 1 noname 0.0071 19 C13 1.6764 1.4814 0.2587 C.2 1 noname 0.0954 20 O1 0.5040 2.1573 0.2963 O.3 1 noname -0.3362 21 C14 2.9543 2.1931 0.2888 C.3 1 noname 0.0976 22 C15 3.2554 3.1587 -0.8156 C.2 1 noname -0.0345 23 C16 4.5461 3.8308 -0.8971 C.2 1 noname -0.0060 24 C17 2.2470 3.4311 -1.8049 C.2 1 noname -0.0500 25 N5 5.7024 3.4928 -0.1824 N.3 1 noname 0.0320 26 C18 4.7195 4.8673 -1.8820 C.2 1 noname -0.0422 27 C19 2.4766 4.4097 -2.7997 C.2 1 noname -0.0776 28 N6 6.7441 4.2545 -0.0062 N.2 1 noname -0.2426 29 C20 6.0384 2.2895 0.3329 C.2 1 noname 0.0019 30 C21 3.6927 5.1420 -2.8183 C.2 1 noname -0.0563 31 C22 7.7335 3.5685 0.5857 C.2 1 noname 0.0789 32 N7 7.2893 2.3302 0.8051 N.2 1 noname -0.1944 33 H1 0.1474 -4.2376 -3.8314 H 1 noname 0.0527 34 H2 0.4657 -2.2569 -2.2299 H 1 noname 0.0495 35 H3 -1.2057 -2.9634 -1.7088 H 1 noname 0.0495 36 H4 1.6392 -6.2589 -2.9736 H 1 noname 0.1227 37 H5 -2.0504 -4.2957 -2.3168 H 1 noname 0.0284 38 H6 -1.9463 -4.9355 -4.0899 H 1 noname 0.0284 39 H7 0.5218 -2.6921 0.4675 H 1 noname 0.1299 40 H8 -0.1990 -6.8914 -4.9722 H 1 noname 0.0428 41 H9 0.5425 -8.1468 -3.7728 H 1 noname 0.0428 42 H10 -1.6489 -6.5089 -1.5627 H 1 noname 0.0267 43 H11 -3.1485 -6.4541 -2.7084 H 1 noname 0.0267 44 H12 -2.1266 -7.6623 -4.2632 H 1 noname 0.0279 45 H13 -1.3551 -8.3906 -2.7016 H 1 noname 0.0279 46 H14 -3.6823 0.2873 -0.4045 H 1 noname 0.0840 47 H15 -2.3001 2.4076 0.0303 H 1 noname 0.0667 48 H16 2.9060 2.7971 1.1950 H 1 noname 0.0404 49 H17 3.7037 1.4070 0.1971 H 1 noname 0.0404 50 H18 1.3002 2.8911 -1.8008 H 1 noname 0.0626 51 H19 5.6392 5.4510 -1.9193 H 1 noname 0.0643 52 H20 1.7138 4.6002 -3.5546 H 1 noname 0.0622 53 H21 5.3928 1.4118 0.3634 H 1 noname 0.1035 54 H22 3.8400 5.9258 -3.5614 H 1 noname 0.0623 55 H23 8.7220 3.9493 0.8425 H 1 noname 0.1079 @BOND 1 1 2 1 2 2 3 1 3 4 2 1 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 2 20 17 20 1 21 17 18 1 22 19 21 1 23 19 20 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 2 35 29 32 2 36 31 32 1 37 4 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 10 42 1 47 10 43 1 48 12 44 1 49 12 45 1 50 15 46 1 51 18 47 1 52 21 48 1 53 21 49 1 54 24 50 1 55 26 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1