@MOLECULE DB01138 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 5.5536 1.8841 -0.5402 S.2 1 noname 0.1233 2 O1 6.1183 2.6037 -1.8407 O.2 1 noname -0.3105 3 C1 6.7585 0.8201 0.0993 C.2 1 noname -0.0210 4 C2 4.0837 0.9377 -0.9686 C.3 1 noname 0.0120 5 C3 7.9888 1.3258 0.5028 C.2 1 noname -0.0237 6 C4 6.4963 -0.5405 0.2096 C.2 1 noname -0.0237 7 C5 3.0181 1.8787 -1.5341 C.3 1 noname -0.0263 8 C6 8.9569 0.4709 1.0166 C.2 1 noname -0.0503 9 C7 7.4644 -1.3954 0.7234 C.2 1 noname -0.0503 10 C8 1.7686 1.0742 -1.8983 C.3 1 noname 0.1103 11 C9 8.6947 -0.8897 1.1269 C.2 1 noname -0.0457 12 C10 0.7120 2.0072 -2.4591 C.2 1 noname 0.1629 13 C11 1.0929 0.5787 -0.6227 C.2 1 noname 0.1629 14 O2 0.8664 3.0536 -3.1252 O.2 1 noname -0.2617 15 N1 -0.5312 1.3751 -2.0246 N.3 1 noname -0.0925 16 O3 1.5970 -0.1317 0.2739 O.2 1 noname -0.2617 17 N2 -0.2766 1.1134 -0.6707 N.3 1 noname -0.0925 18 C12 -1.6344 1.1121 -2.7383 C.2 1 noname -0.0116 19 C13 -1.1068 1.3093 0.3628 C.2 1 noname -0.0116 20 C14 -2.7239 0.4972 -2.1326 C.2 1 noname -0.0236 21 C15 -1.6893 1.4544 -4.0844 C.2 1 noname -0.0236 22 C16 -2.0502 2.3290 0.3128 C.2 1 noname -0.0236 23 C17 -1.0246 0.4929 1.4848 C.2 1 noname -0.0236 24 C18 -3.8683 0.2244 -2.8729 C.2 1 noname -0.0507 25 C19 -2.8336 1.1816 -4.8248 C.2 1 noname -0.0507 26 C20 -2.9113 2.5322 1.3847 C.2 1 noname -0.0507 27 C21 -1.8858 0.6962 2.5567 C.2 1 noname -0.0507 28 C22 -3.9231 0.5667 -4.2190 C.2 1 noname -0.0546 29 C23 -2.8292 1.7158 2.5067 C.2 1 noname -0.0546 30 H1 4.3110 0.2698 -1.7995 H 1 noname 0.0350 31 H2 3.6286 0.5423 -0.0604 H 1 noname 0.0350 32 H3 8.1944 2.3927 0.4163 H 1 noname 0.0630 33 H4 5.5316 -0.9370 -0.1068 H 1 noname 0.0630 34 H5 2.7336 2.5534 -0.7267 H 1 noname 0.0284 35 H6 3.4159 2.2809 -2.4658 H 1 noname 0.0284 36 H7 9.9217 0.8674 1.3330 H 1 noname 0.0622 37 H8 7.2588 -2.4623 0.8100 H 1 noname 0.0622 38 H9 2.0756 0.2846 -2.5842 H 1 noname 0.0495 39 H10 9.4539 -1.5601 1.5298 H 1 noname 0.0622 40 H11 -2.6809 0.2288 -1.0770 H 1 noname 0.0639 41 H12 -0.8349 1.9366 -4.5594 H 1 noname 0.0639 42 H13 -2.1146 2.9692 -0.5671 H 1 noname 0.0639 43 H14 -0.2849 -0.3066 1.5240 H 1 noname 0.0639 44 H15 -4.7226 -0.2578 -2.3979 H 1 noname 0.0623 45 H16 -2.8767 1.4500 -5.8803 H 1 noname 0.0623 46 H17 -3.6511 3.3318 1.3455 H 1 noname 0.0623 47 H18 -1.8214 0.0560 3.4366 H 1 noname 0.0623 48 H19 -4.8205 0.3528 -4.7996 H 1 noname 0.0622 49 H20 -3.5045 1.8752 3.3473 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 15 18 1 19 15 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 26 1 28 23 27 2 29 24 28 2 30 25 28 1 31 26 29 2 32 27 29 1 33 4 30 1 34 4 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1