@MOLECULE 71761628 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 0.3678 -1.9979 1.1079 S.3 1 noname -0.1189 2 O1 2.1924 3.6290 0.6470 O.3 1 noname -0.2773 3 O2 -4.7687 3.8796 -4.1720 O.3 1 noname -0.2192 4 O3 -3.0848 4.7681 -2.9688 O.2 1 noname -0.2599 5 N1 -0.3581 -1.3259 -1.7965 N.3 1 noname -0.2939 6 C1 0.6657 -0.2638 -1.7798 C.3 1 noname 0.0250 7 C2 0.1548 -2.7010 -1.5958 C.3 1 noname 0.0084 8 C3 -1.1053 -1.2628 -3.0515 C.3 1 noname 0.0238 9 C4 0.9573 0.3400 -0.4563 C.2 1 noname -0.0167 10 C5 0.9288 -3.0152 -0.2981 C.3 1 noname 0.0109 11 C6 0.8501 -0.3229 0.8235 C.2 1 noname -0.0316 12 C7 -1.7538 0.0402 -3.1668 C.2 1 noname -0.0232 13 C8 1.4151 1.6895 -0.5224 C.2 1 noname -0.0153 14 C9 1.1608 0.3592 2.0345 C.2 1 noname -0.0272 15 C10 1.7462 2.3556 0.6904 C.2 1 noname 0.0035 16 C11 -2.5261 0.3357 -4.2841 C.2 1 noname -0.0339 17 C12 -1.5990 0.9851 -2.1592 C.2 1 noname -0.0339 18 C13 1.6153 1.7023 1.9501 C.2 1 noname -0.0232 19 C14 -3.1435 1.5762 -4.3939 C.2 1 noname -0.0036 20 C15 -2.2164 2.2256 -2.2690 C.2 1 noname -0.0036 21 C16 -2.9887 2.5212 -3.3863 C.2 1 noname -0.0025 22 C17 -3.6061 3.7617 -3.4960 C.2 1 noname 0.0834 23 C18 1.0899 4.5199 0.7315 C.3 1 noname 0.0423 24 H1 0.3872 0.5205 -2.4836 H 1 noname 0.0481 25 H2 1.6071 -0.6412 -2.1792 H 1 noname 0.0481 26 H3 -0.6612 -3.4140 -1.7138 H 1 noname 0.0439 27 H4 0.8348 -2.9238 -2.4180 H 1 noname 0.0439 28 H5 -1.8617 -2.0475 -3.0639 H 1 noname 0.0481 29 H6 -0.4218 -1.4038 -3.8888 H 1 noname 0.0481 30 H7 0.8124 -4.0707 -0.0522 H 1 noname 0.0397 31 H8 1.9704 -2.7515 -0.4815 H 1 noname 0.0397 32 H9 1.5030 2.1665 -1.4196 H 1 noname 0.0653 33 H10 1.0597 -0.1040 2.9376 H 1 noname 0.0635 34 H11 -2.6397 -0.3577 -5.0235 H 1 noname 0.0626 35 H12 -1.0323 0.7682 -1.3393 H 1 noname 0.0626 36 H13 1.8516 2.2070 2.8044 H 1 noname 0.0650 37 H14 -3.7101 1.7931 -5.2138 H 1 noname 0.0631 38 H15 -2.1028 2.9190 -1.5296 H 1 noname 0.0631 39 H16 1.4501 5.5481 0.6965 H 1 noname 0.0535 40 H17 0.4146 4.3428 -0.1057 H 1 noname 0.0535 41 H18 0.5586 4.3528 1.6684 H 1 noname 0.0535 42 H19 -4.9866 4.7184 -4.6295 H 1 noname 0.2216 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 2 23 1 5 3 22 1 6 3 42 1 7 4 22 2 8 5 6 1 9 5 7 1 10 5 8 1 11 6 9 1 12 6 24 1 13 6 25 1 14 7 10 1 15 7 26 1 16 7 27 1 17 8 12 1 18 8 28 1 19 8 29 1 20 9 11 2 21 9 13 1 22 10 30 1 23 10 31 1 24 11 14 1 25 12 16 2 26 12 17 1 27 13 15 2 28 13 32 1 29 14 18 2 30 14 33 1 31 15 18 1 32 16 19 1 33 16 34 1 34 17 20 2 35 17 35 1 36 18 36 1 37 19 21 2 38 19 37 1 39 20 21 1 40 20 38 1 41 21 22 1 42 23 39 1 43 23 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1