@MOLECULE 91810692 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 2.0059 3.2402 0.1819 S.3 1 noname -0.0657 2 O1 6.2175 2.6367 0.6429 O.3 1 noname -0.2136 3 O2 4.2758 2.9936 1.7269 O.2 1 noname -0.2491 4 O3 7.2592 6.0782 -1.3944 O.2 1 noname -0.2971 5 N1 5.4261 5.1954 -0.4491 N.3 1 noname -0.0718 6 N2 -0.6584 3.0500 0.7644 N.3 1 noname -0.0209 7 N3 0.1088 5.1294 0.7349 N.2 1 noname -0.2146 8 C1 4.5371 4.1081 -0.3246 C.3 1 noname 0.1094 9 C2 3.1408 4.6282 0.0230 C.3 1 noname 0.0262 10 C3 -1.6866 3.8635 1.0297 C.2 1 noname -0.0575 11 C4 0.4271 3.8283 0.5750 C.2 1 noname -0.0108 12 C5 -1.1990 5.1855 1.0107 C.2 1 noname 0.0109 13 C6 5.0025 3.2178 0.7348 C.2 1 noname 0.1444 14 C7 -3.0704 3.5734 1.1781 C.2 1 noname -0.0353 15 C8 -2.0612 6.3081 1.1416 C.2 1 noname -0.0103 16 C9 6.4710 5.1143 -1.2840 C.2 1 noname 0.0394 17 C10 -3.9640 4.6921 1.2907 C.2 1 noname -0.0477 18 C11 -3.4661 6.0409 1.2742 C.2 1 noname -0.0439 19 C12 6.6890 3.9001 -2.0649 C.3 1 noname 0.0095 20 H1 4.4971 3.5618 -1.2669 H 1 noname 0.0587 21 H2 2.7934 5.2929 -0.7679 H 1 noname 0.0406 22 H3 3.1808 5.1746 0.9654 H 1 noname 0.0406 23 H4 5.2813 6.0021 0.0697 H 1 noname 0.1318 24 H5 -0.6878 2.0816 0.7172 H 1 noname 0.1548 25 H6 -3.4134 2.6131 1.2035 H 1 noname 0.0643 26 H7 -1.6982 7.2613 1.1413 H 1 noname 0.0645 27 H8 -4.9663 4.5274 1.3837 H 1 noname 0.0623 28 H9 -4.1201 6.8191 1.3579 H 1 noname 0.0623 29 H10 6.6623 4.1417 -3.1274 H 1 noname 0.0324 30 H11 5.9064 3.1763 -1.8371 H 1 noname 0.0324 31 H12 7.6609 3.4757 -1.8131 H 1 noname 0.0324 32 H13 6.7205 2.4215 1.4560 H 1 noname 0.2213 @BOND 1 1 9 1 2 1 11 1 3 2 13 1 4 2 32 1 5 3 13 2 6 4 16 2 7 8 5 1 8 5 16 1 9 5 23 1 10 6 10 1 11 6 11 1 12 6 24 1 13 7 11 2 14 7 12 1 15 8 9 1 16 8 13 1 17 8 20 1 18 9 21 1 19 9 22 1 20 10 12 1 21 10 14 2 22 12 15 2 23 14 17 1 24 14 25 1 25 15 18 1 26 15 26 1 27 16 19 1 28 17 18 2 29 17 27 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1