@MOLECULE 76956242 54 53 1 SMALL USER_CHARGES @ATOM 1 S1 -6.0051 7.6958 -0.5244 S 1 noname 0.0274 2 O1 -4.2453 4.2241 0.3947 O.3 1 noname -0.2061 3 O2 -5.6594 2.5550 0.9301 O.2 1 noname -0.2541 4 O3 -7.1928 7.7020 0.6779 O.3 1 noname -0.1451 5 O4 -5.3960 9.1567 -0.6752 O.2 1 noname -0.1603 6 O5 -6.6515 7.2458 -1.9056 O.2 1 noname -0.1603 7 C1 -1.9926 -5.4306 0.1321 C.3 1 noname -0.0533 8 C2 -3.0658 -4.3809 0.4274 C.3 1 noname -0.0533 9 C3 -2.5633 -6.8279 0.3829 C.3 1 noname -0.0533 10 C4 -2.4952 -2.9836 0.1766 C.3 1 noname -0.0533 11 C5 -1.4901 -7.8776 0.0876 C.3 1 noname -0.0533 12 C6 -3.5684 -1.9339 0.4719 C.3 1 noname -0.0533 13 C7 -2.0608 -9.2749 0.3384 C.3 1 noname -0.0533 14 C8 -2.9977 -0.5366 0.2211 C.3 1 noname -0.0528 15 C9 -0.9876 -10.3247 0.0431 C.3 1 noname -0.0535 16 C10 -4.0709 0.5131 0.5164 C.3 1 noname -0.0439 17 C11 -1.5582 -11.7219 0.2938 C.3 1 noname -0.0561 18 C12 -3.5002 1.9104 0.2656 C.3 1 noname 0.0337 19 C13 -0.4850 -12.7717 -0.0014 C.3 1 noname -0.0654 20 C14 -4.5243 2.9121 0.5474 C.2 1 noname 0.1403 21 C15 -5.2766 5.1323 0.0366 C.3 1 noname 0.0750 22 C16 -4.6979 6.5446 -0.0705 C.3 1 noname 0.1062 23 H1 -1.6796 -5.3474 -0.9087 H 1 noname 0.0266 24 H2 -1.1345 -5.2663 0.7838 H 1 noname 0.0266 25 H3 -3.9239 -4.5453 -0.2243 H 1 noname 0.0266 26 H4 -3.3788 -4.4641 1.4682 H 1 noname 0.0266 27 H5 -3.4214 -6.9923 -0.2689 H 1 noname 0.0266 28 H6 -2.8763 -6.9111 1.4236 H 1 noname 0.0266 29 H7 -2.1822 -2.9004 -0.8642 H 1 noname 0.0266 30 H8 -1.6371 -2.8192 0.8283 H 1 noname 0.0266 31 H9 -1.1771 -7.7944 -0.9532 H 1 noname 0.0266 32 H10 -0.6320 -7.7133 0.7393 H 1 noname 0.0266 33 H11 -4.4264 -2.0982 -0.1798 H 1 noname 0.0266 34 H12 -3.8814 -2.0171 1.5127 H 1 noname 0.0266 35 H13 -2.9188 -9.4393 -0.3134 H 1 noname 0.0266 36 H14 -2.3738 -9.3581 1.3791 H 1 noname 0.0266 37 H15 -2.6847 -0.4534 -0.8197 H 1 noname 0.0267 38 H16 -2.1396 -0.3722 0.8728 H 1 noname 0.0267 39 H17 -0.6746 -10.2414 -0.9977 H 1 noname 0.0266 40 H18 -0.1295 -10.1603 0.6948 H 1 noname 0.0266 41 H19 -4.9290 0.3488 -0.1353 H 1 noname 0.0272 42 H20 -4.3839 0.4299 1.5572 H 1 noname 0.0272 43 H21 -2.4163 -11.8863 -0.3579 H 1 noname 0.0264 44 H22 -1.8712 -11.8051 1.3346 H 1 noname 0.0264 45 H23 -3.1872 1.9936 -0.7751 H 1 noname 0.0372 46 H24 -2.6421 2.0748 0.9174 H 1 noname 0.0372 47 H25 -0.8916 -13.7671 0.1772 H 1 noname 0.0230 48 H26 -0.1720 -12.6885 -1.0422 H 1 noname 0.0230 49 H27 0.3731 -12.6073 0.6503 H 1 noname 0.0230 50 H28 -6.0560 5.1158 0.7984 H 1 noname 0.0587 51 H29 -5.7010 4.8398 -0.9238 H 1 noname 0.0587 52 H30 -4.2735 6.8371 0.8899 H 1 noname 0.0512 53 H31 -3.9185 6.5611 -0.8323 H 1 noname 0.0512 54 H32 -6.7650 7.7066 1.5596 H 1 noname 0.2384 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 22 1 5 2 20 1 6 2 21 1 7 3 20 2 8 4 54 1 9 7 8 1 10 7 9 1 11 7 23 1 12 7 24 1 13 8 10 1 14 8 25 1 15 8 26 1 16 9 11 1 17 9 27 1 18 9 28 1 19 10 12 1 20 10 29 1 21 10 30 1 22 11 13 1 23 11 31 1 24 11 32 1 25 12 14 1 26 12 33 1 27 12 34 1 28 13 15 1 29 13 35 1 30 13 36 1 31 14 16 1 32 14 37 1 33 14 38 1 34 15 17 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 41 1 39 16 42 1 40 17 19 1 41 17 43 1 42 17 44 1 43 18 20 1 44 18 45 1 45 18 46 1 46 19 47 1 47 19 48 1 48 19 49 1 49 21 22 1 50 21 50 1 51 21 51 1 52 22 52 1 53 22 53 1 @SUBSTRUCTURE 1 noname 1