@MOLECULE 67027609 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 4.4035 -1.8645 -0.1854 S 1 noname -0.1194 2 F1 0.6180 1.2444 -3.3115 F 1 noname -0.1621 3 O1 4.6818 -3.2497 -0.9147 O.2 1 noname -0.1986 4 O2 5.7656 -1.0561 -0.0456 O.2 1 noname -0.1986 5 O3 3.4411 1.6068 9.6501 O.3 1 noname -0.2185 6 O4 1.6202 1.0121 8.4655 O.2 1 noname -0.2554 7 N1 3.4431 0.8646 4.8843 N.3 1 noname -0.0635 8 N2 3.7451 -2.1627 1.3885 N.3 1 noname 0.0009 9 C1 4.8275 -2.1765 2.3763 C.3 1 noname 0.0292 10 C2 5.5468 -0.7941 2.3613 C.3 1 noname -0.0088 11 C3 4.1027 -0.1972 4.3698 C.2 1 noname -0.0934 12 C4 4.7810 0.1706 3.1973 C.2 1 noname -0.0251 13 C5 4.2576 -2.6510 3.7591 C.3 1 noname -0.0308 14 C6 4.0549 -1.5888 4.8889 C.3 1 noname -0.0126 15 C7 4.4158 1.4834 2.9416 C.2 1 noname -0.0295 16 C8 3.6281 1.8995 4.0470 C.2 1 noname -0.0837 17 C9 2.6974 0.8831 6.0808 C.3 1 noname 0.0257 18 C10 4.6290 2.3119 1.8018 C.2 1 noname -0.0394 19 C11 3.0392 3.1933 4.1044 C.2 1 noname -0.0427 20 C12 3.6111 1.2704 7.2453 C.3 1 noname 0.0496 21 C13 4.0126 3.5952 1.8413 C.2 1 noname -0.0540 22 C14 3.2316 4.0213 2.9569 C.2 1 noname -0.0509 23 C15 3.2765 -0.9389 -1.1161 C.2 1 noname 0.0160 24 C16 2.8389 1.2895 8.4843 C.2 1 noname 0.1356 25 C17 2.4912 0.0264 -0.4969 C.2 1 noname 0.0300 26 C18 3.1564 -1.1606 -2.4830 C.2 1 noname 0.0300 27 C19 1.5857 0.7701 -1.2446 C.2 1 noname 0.0163 28 C20 2.2509 -0.4170 -3.2308 C.2 1 noname 0.0163 29 C21 1.4655 0.5484 -2.6116 C.2 1 noname 0.0501 30 H1 5.5459 -2.9195 2.0363 H 1 noname 0.0482 31 H2 5.6015 -0.4241 1.3375 H 1 noname 0.0333 32 H3 6.5146 -0.9544 2.8364 H 1 noname 0.0333 33 H4 3.3265 -3.1953 3.6009 H 1 noname 0.0287 34 H5 4.9656 -3.3660 4.1781 H 1 noname 0.0287 35 H6 3.0978 -1.7602 5.3814 H 1 noname 0.0330 36 H7 4.8229 -1.6665 5.6585 H 1 noname 0.0330 37 H8 3.2685 -3.0668 1.3927 H 1 noname 0.1445 38 H9 1.8903 1.6107 5.9948 H 1 noname 0.0478 39 H10 2.2770 -0.1060 6.2623 H 1 noname 0.0478 40 H11 5.1887 2.0045 1.0064 H 1 noname 0.0629 41 H12 2.5109 3.5107 4.9171 H 1 noname 0.0642 42 H13 4.0315 2.2595 7.0639 H 1 noname 0.0389 43 H14 4.4181 0.5428 7.3314 H 1 noname 0.0389 44 H15 4.1329 4.2275 1.0499 H 1 noname 0.0622 45 H16 2.7981 4.9443 2.9341 H 1 noname 0.0623 46 H17 2.5793 0.1891 0.5062 H 1 noname 0.0640 47 H18 3.7327 -1.8690 -2.9374 H 1 noname 0.0640 48 H19 1.0094 1.4785 -0.7903 H 1 noname 0.0653 49 H20 2.1627 -0.5797 -4.2338 H 1 noname 0.0653 50 H21 2.9293 2.0426 10.3632 H 1 noname 0.2213 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 23 1 5 2 29 1 6 5 24 1 7 5 50 1 8 6 24 2 9 7 11 1 10 7 16 1 11 7 17 1 12 9 8 1 13 8 37 1 14 9 10 1 15 9 13 1 16 9 30 1 17 10 12 1 18 10 31 1 19 10 32 1 20 11 12 2 21 11 14 1 22 12 15 1 23 13 14 1 24 13 33 1 25 13 34 1 26 14 35 1 27 14 36 1 28 15 16 1 29 15 18 2 30 16 19 2 31 17 20 1 32 17 38 1 33 17 39 1 34 18 21 1 35 18 40 1 36 19 22 1 37 19 41 1 38 20 24 1 39 20 42 1 40 20 43 1 41 21 22 2 42 21 44 1 43 22 45 1 44 23 25 2 45 23 26 1 46 25 27 1 47 25 46 1 48 26 28 2 49 26 47 1 50 27 29 2 51 27 48 1 52 28 29 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1