@MOLECULE 76961073 51 52 1 SMALL USER_CHARGES @ATOM 1 S1 -6.4532 2.7309 -1.4112 S 1 noname -0.0722 2 O1 -11.6256 6.2527 1.9479 O.2 1 noname -0.2880 3 O2 -9.4357 9.1324 -0.1781 O.2 1 noname -0.2848 4 O3 -5.5648 1.5365 -1.9701 O.2 1 noname -0.1909 5 O4 -6.7717 2.4801 0.1263 O.2 1 noname -0.1909 6 O5 -8.8948 3.6836 -4.1882 O.3 1 noname -0.1942 7 O6 -6.8960 2.6496 -4.2793 O.2 1 noname -0.2398 8 N1 -11.3424 8.0651 0.3301 N.3 1 noname 0.0827 9 N2 -9.4408 6.8921 -0.2982 N.3 1 noname -0.0656 10 N3 -7.8917 2.8108 -2.2753 N.3 1 noname 0.1555 11 C1 -12.3548 9.0899 0.0892 C.3 1 noname 0.0367 12 C2 -13.5693 8.3447 0.0509 C.2 1 noname -0.0143 13 C3 -13.4259 7.1703 0.6378 C.2 1 noname 0.0401 14 C4 -12.0773 7.0462 1.0942 C.2 1 noname 0.0641 15 C5 -14.4511 6.1853 0.7912 C.3 1 noname -0.0258 16 C6 -7.6315 5.4382 -0.9144 C.3 1 noname -0.0132 17 C7 -8.0893 6.8823 -0.7000 C.3 1 noname 0.0081 18 C8 -10.0580 8.0557 -0.0518 C.2 1 noname 0.0045 19 C9 -6.2321 5.4280 -1.3305 C.2 1 noname 0.0210 20 C10 -14.7838 8.8081 -0.5449 C.3 1 noname -0.0419 21 C11 -5.5918 4.2210 -1.5861 C.2 1 noname 0.0248 22 C12 -14.0262 4.8935 0.0901 C.3 1 noname -0.0611 23 C13 -5.5400 6.6252 -1.4710 C.2 1 noname -0.0306 24 C14 -4.2595 4.2113 -1.9822 C.2 1 noname 0.0156 25 C15 -4.2077 6.6155 -1.8671 C.2 1 noname -0.0270 26 C16 -3.5675 5.4085 -2.1227 C.2 1 noname -0.0353 27 C17 -7.8683 3.0371 -3.5959 C.2 1 noname 0.1084 28 C18 -8.6632 4.4743 -5.3447 C.3 1 noname 0.0467 29 H1 -12.3793 9.7815 0.9314 H 1 noname 0.0488 30 H2 -12.1736 9.7272 -0.7763 H 1 noname 0.0488 31 H3 -15.3767 6.5520 0.3475 H 1 noname 0.0315 32 H4 -14.6097 5.9880 1.8514 H 1 noname 0.0315 33 H5 -8.2438 4.9739 -1.6874 H 1 noname 0.0329 34 H6 -7.7378 4.8814 0.0166 H 1 noname 0.0329 35 H7 -7.9830 7.4391 -1.6310 H 1 noname 0.0436 36 H8 -7.4770 7.3466 0.0730 H 1 noname 0.0436 37 H9 -15.1053 9.7241 -0.0492 H 1 noname 0.0277 38 H10 -15.5556 8.0461 -0.4362 H 1 noname 0.0277 39 H11 -14.6164 9.0072 -1.6034 H 1 noname 0.0277 40 H12 -9.9238 6.0567 -0.2001 H 1 noname 0.1323 41 H13 -14.8077 4.1426 0.2070 H 1 noname 0.0234 42 H14 -13.8677 5.0907 -0.9701 H 1 noname 0.0234 43 H15 -13.1006 4.5268 0.5338 H 1 noname 0.0234 44 H16 -6.0099 7.5109 -1.2834 H 1 noname 0.0626 45 H17 -3.7897 3.3256 -2.1698 H 1 noname 0.0639 46 H18 -3.6999 7.4941 -1.9702 H 1 noname 0.0622 47 H19 -2.5898 5.4014 -2.4134 H 1 noname 0.0623 48 H20 -8.7391 2.6931 -1.8184 H 1 noname 0.1561 49 H21 -9.6030 4.9146 -5.6781 H 1 noname 0.0536 50 H22 -8.2542 3.8477 -6.1373 H 1 noname 0.0536 51 H23 -7.9546 5.2676 -5.1066 H 1 noname 0.0536 @BOND 1 1 4 2 2 1 5 2 3 1 10 1 4 1 21 1 5 2 14 2 6 3 18 2 7 6 27 1 8 6 28 1 9 7 27 2 10 8 11 1 11 8 14 1 12 8 18 1 13 9 17 1 14 9 18 1 15 9 40 1 16 10 27 1 17 10 48 1 18 11 12 1 19 11 29 1 20 11 30 1 21 12 13 2 22 12 20 1 23 13 14 1 24 13 15 1 25 15 22 1 26 15 31 1 27 15 32 1 28 16 17 1 29 16 19 1 30 16 33 1 31 16 34 1 32 17 35 1 33 17 36 1 34 19 21 1 35 19 23 2 36 20 37 1 37 20 38 1 38 20 39 1 39 21 24 2 40 22 41 1 41 22 42 1 42 22 43 1 43 23 25 1 44 23 44 1 45 24 26 1 46 24 45 1 47 25 26 2 48 25 46 1 49 26 47 1 50 28 49 1 51 28 50 1 52 28 51 1 @SUBSTRUCTURE 1 noname 1