@MOLECULE 56842109 47 49 1 SMALL USER_CHARGES @ATOM 1 F1 -0.2270 8.4090 5.3040 F 1 noname -0.1661 2 F2 1.0059 6.7270 6.1184 F 1 noname -0.1661 3 F3 0.9279 8.6845 7.2021 F 1 noname -0.1661 4 O1 7.7900 13.1673 8.4147 O.3 1 noname -0.1870 5 O2 9.9871 11.6641 2.9031 O.3 1 noname -0.2692 6 O3 7.2906 16.5674 9.3999 O.2 1 noname -0.2765 7 O4 7.6352 11.1229 2.0842 O.2 1 noname -0.2934 8 O5 7.5557 12.4119 10.6775 O.2 1 noname -0.2452 9 N1 6.3781 14.3386 9.7840 N.3 1 noname 0.1104 10 N2 6.1546 10.8424 3.7462 N.3 1 noname -0.0727 11 C1 7.3959 14.8308 6.7118 C.3 1 noname 0.0079 12 C2 7.9791 14.5427 8.0966 C.3 1 noname 0.1462 13 C3 8.0727 14.0037 5.7171 C.2 1 noname -0.0510 14 C4 7.3440 13.0997 4.9530 C.2 1 noname -0.0059 15 C5 7.9883 12.3122 4.0059 C.2 1 noname 0.0160 16 C6 7.2154 15.3454 9.1477 C.2 1 noname 0.1072 17 C7 9.4456 14.1204 5.5341 C.2 1 noname -0.0321 18 C8 9.3613 12.4289 3.8229 C.2 1 noname 0.0377 19 C9 10.0899 13.3329 4.5870 C.2 1 noname -0.0161 20 C10 7.2597 11.4082 3.2418 C.2 1 noname 0.0226 21 C11 5.4155 9.9253 2.9711 C.3 1 noname 0.0281 22 C12 7.2831 13.1970 9.7439 C.2 1 noname 0.0907 23 C13 4.2662 9.4546 3.7387 C.2 1 noname -0.0460 24 C14 3.3849 8.5373 3.1785 C.2 1 noname -0.0434 25 C15 4.0534 9.9237 5.0297 C.2 1 noname -0.0434 26 C16 2.0779 8.5583 5.2003 C.2 1 noname -0.0095 27 C17 2.2907 8.0891 3.9092 C.2 1 noname -0.0247 28 C18 2.9593 9.4756 5.7605 C.2 1 noname -0.0247 29 C19 0.9287 8.0875 5.9679 C.3 1 noname 0.4161 30 C20 10.4101 10.4499 3.5058 C.3 1 noname 0.0423 31 H1 6.3304 14.6010 6.7113 H 1 noname 0.0348 32 H2 7.5406 15.8834 6.4684 H 1 noname 0.0348 33 H3 9.0339 14.8148 8.0574 H 1 noname 0.0712 34 H4 6.3365 13.0141 5.0872 H 1 noname 0.0634 35 H5 9.9803 14.7838 6.0948 H 1 noname 0.0626 36 H6 11.0974 13.4185 4.4528 H 1 noname 0.0650 37 H7 5.4763 14.4078 10.1342 H 1 noname 0.1426 38 H8 5.0687 10.4152 2.0612 H 1 noname 0.0483 39 H9 6.0489 9.0779 2.7087 H 1 noname 0.0483 40 H10 5.8632 11.0637 4.6445 H 1 noname 0.1317 41 H11 3.5410 8.1930 2.2311 H 1 noname 0.0626 42 H12 4.7002 10.5968 5.4408 H 1 noname 0.0626 43 H13 1.6439 7.4160 3.4981 H 1 noname 0.0628 44 H14 2.8031 9.8198 6.7079 H 1 noname 0.0628 45 H15 10.9154 9.8324 2.7631 H 1 noname 0.0535 46 H16 9.5430 9.9153 3.8936 H 1 noname 0.0535 47 H17 11.0967 10.6699 4.3232 H 1 noname 0.0535 @BOND 1 1 29 1 2 2 29 1 3 3 29 1 4 4 12 1 5 4 22 1 6 5 18 1 7 5 30 1 8 6 16 2 9 7 20 2 10 8 22 2 11 9 16 1 12 9 22 1 13 9 37 1 14 10 20 1 15 10 21 1 16 10 40 1 17 11 12 1 18 11 13 1 19 11 31 1 20 11 32 1 21 12 16 1 22 12 33 1 23 13 14 2 24 13 17 1 25 14 15 1 26 14 34 1 27 15 18 2 28 15 20 1 29 17 19 2 30 17 35 1 31 18 19 1 32 19 36 1 33 21 23 1 34 21 38 1 35 21 39 1 36 23 24 2 37 23 25 1 38 24 27 1 39 24 41 1 40 25 28 2 41 25 42 1 42 26 27 2 43 26 28 1 44 26 29 1 45 27 43 1 46 28 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @SUBSTRUCTURE 1 noname 1