@MOLECULE 76961631 54 55 1 SMALL USER_CHARGES @ATOM 1 S1 -8.2209 7.9266 -1.3197 S 1 noname -0.0709 2 O1 0.7354 2.1628 0.2719 O.2 1 noname -0.2880 3 O2 -2.0128 3.6177 3.0896 O.2 1 noname -0.2848 4 O3 -8.2828 8.8651 -0.0377 O.2 1 noname -0.1902 5 O4 -7.9459 8.8116 -2.6117 O.2 1 noname -0.1902 6 O5 -10.6808 5.1810 -2.3155 O.3 1 noname -0.1932 7 O6 -8.8187 5.0983 -1.0513 O.2 1 noname -0.2384 8 N1 -0.6703 2.0189 2.2683 N.3 1 noname 0.0827 9 N2 -2.2650 3.0499 0.9338 N.3 1 noname -0.0656 10 N3 -9.6842 7.1200 -1.4945 N.3 1 noname 0.1598 11 C1 -0.2861 1.2789 3.4675 C.3 1 noname 0.0367 12 C2 0.2551 0.0688 2.9435 C.2 1 noname -0.0143 13 C3 0.6033 0.2119 1.6777 C.2 1 noname 0.0401 14 C4 0.2916 1.5436 1.2630 C.2 1 noname 0.0641 15 C5 1.1948 -0.7990 0.8572 C.3 1 noname -0.0258 16 C6 -1.6579 2.9124 2.1205 C.2 1 noname 0.0045 17 C7 -3.3042 3.9901 0.7783 C.3 1 noname 0.0080 18 C8 -3.8209 3.9457 -0.6611 C.3 1 noname -0.0147 19 C9 0.4017 -1.1416 3.6906 C.3 1 noname -0.0419 20 C10 -4.8969 4.9192 -0.8222 C.2 1 noname -0.0208 21 C11 0.2891 -1.0748 -0.3447 C.3 1 noname -0.0611 22 C12 -6.9458 6.7730 -1.1289 C.2 1 noname 0.0207 23 C13 -5.5267 5.0618 -2.0531 C.2 1 noname -0.0304 24 C14 -5.2916 5.7035 0.2554 C.2 1 noname -0.0304 25 C15 -6.5511 5.9887 -2.2064 C.2 1 noname 0.0164 26 C16 -6.3161 6.6304 0.1021 C.2 1 noname 0.0164 27 C17 -10.8913 7.8482 -1.5245 C.3 1 noname 0.0156 28 C18 -9.7043 5.7848 -1.6054 C.2 1 noname 0.1117 29 C19 -10.4221 3.9500 -2.9744 C.3 1 noname 0.0467 30 H1 -1.1754 1.0542 4.0563 H 1 noname 0.0488 31 H2 0.4915 1.7442 4.0732 H 1 noname 0.0488 32 H3 1.3162 -1.7133 1.4381 H 1 noname 0.0315 33 H4 2.1694 -0.4587 0.5073 H 1 noname 0.0315 34 H5 -4.1985 2.9471 -0.8810 H 1 noname 0.0329 35 H6 -3.0081 4.1858 -1.3465 H 1 noname 0.0329 36 H7 -4.1170 3.7499 1.4637 H 1 noname 0.0436 37 H8 -2.9266 4.9887 0.9982 H 1 noname 0.0436 38 H9 -0.5759 -1.4732 4.0407 H 1 noname 0.0277 39 H10 0.8397 -1.9106 3.0543 H 1 noname 0.0277 40 H11 1.0529 -0.9637 4.5464 H 1 noname 0.0277 41 H12 -1.9896 2.5026 0.1819 H 1 noname 0.1323 42 H13 0.7400 -1.8454 -0.9701 H 1 noname 0.0234 43 H14 -0.6855 -1.4151 0.0053 H 1 noname 0.0234 44 H15 0.1677 -0.1605 -0.9255 H 1 noname 0.0234 45 H16 -5.2370 4.4863 -2.8439 H 1 noname 0.0626 46 H17 -4.8295 5.5989 1.1587 H 1 noname 0.0626 47 H18 -7.0132 6.0933 -3.1097 H 1 noname 0.0639 48 H19 -6.6057 7.2059 0.8928 H 1 noname 0.0639 49 H20 -11.0052 8.4013 -0.5922 H 1 noname 0.0415 50 H21 -11.7280 7.1597 -1.6430 H 1 noname 0.0415 51 H22 -10.8738 8.5463 -2.3614 H 1 noname 0.0415 52 H23 -11.3224 3.6187 -3.4919 H 1 noname 0.0536 53 H24 -10.1281 3.1998 -2.2403 H 1 noname 0.0536 54 H25 -9.6173 4.0866 -3.6967 H 1 noname 0.0536 @BOND 1 1 4 2 2 1 5 2 3 1 10 1 4 1 22 1 5 2 14 2 6 3 16 2 7 6 28 1 8 6 29 1 9 7 28 2 10 8 11 1 11 8 14 1 12 8 16 1 13 9 16 1 14 9 17 1 15 9 41 1 16 10 27 1 17 10 28 1 18 11 12 1 19 11 30 1 20 11 31 1 21 12 13 2 22 12 19 1 23 13 14 1 24 13 15 1 25 15 21 1 26 15 32 1 27 15 33 1 28 17 18 1 29 17 36 1 30 17 37 1 31 18 20 1 32 18 34 1 33 18 35 1 34 19 38 1 35 19 39 1 36 19 40 1 37 20 23 2 38 20 24 1 39 21 42 1 40 21 43 1 41 21 44 1 42 22 25 2 43 22 26 1 44 23 25 1 45 23 45 1 46 24 26 2 47 24 46 1 48 25 47 1 49 26 48 1 50 27 49 1 51 27 50 1 52 27 51 1 53 29 52 1 54 29 53 1 55 29 54 1 @SUBSTRUCTURE 1 noname 1