@MOLECULE 91800073 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 3.8395 0.6473 3.0994 S 1 noname 0.0330 2 O1 4.7737 -1.5951 0.6487 O.3 1 noname -0.2637 3 O2 4.3437 0.9673 1.5185 O.3 1 noname -0.0773 4 O3 -2.0638 -1.5666 0.2958 O.3 1 noname -0.2139 5 O4 -0.7039 0.0496 -0.4859 O.2 1 noname -0.2495 6 O5 4.7997 -0.5765 3.7600 O.3 1 noname -0.1146 7 O6 3.9816 1.9649 3.9780 O.2 1 noname -0.1257 8 O7 2.3198 0.1800 3.0867 O.2 1 noname -0.1257 9 N1 -1.2528 -2.7335 -2.2562 N.3 1 noname -0.3191 10 C1 0.7841 -1.3949 -2.0867 C.3 1 noname -0.0029 11 C2 1.7138 -0.7779 -1.1451 C.2 1 noname -0.0371 12 C3 -0.3218 -2.1157 -1.3133 C.3 1 noname 0.0953 13 C4 2.8171 -1.4905 -0.6899 C.2 1 noname -0.0108 14 C5 1.4957 0.5220 -0.7039 C.2 1 noname -0.0523 15 C6 3.7022 -0.9031 0.2066 C.2 1 noname 0.0536 16 C7 3.4840 0.3968 0.6478 C.2 1 noname 0.0402 17 C8 2.3808 1.1094 0.1926 C.2 1 noname 0.0053 18 C9 -1.0389 -1.1547 -0.4803 C.2 1 noname 0.1438 19 C10 5.8744 -1.3688 -0.2194 C.3 1 noname 0.0424 20 H1 0.3426 -0.6245 -2.7189 H 1 noname 0.0337 21 H2 1.3195 -2.1124 -2.7086 H 1 noname 0.0337 22 H3 0.1197 -2.8861 -0.6811 H 1 noname 0.0575 23 H4 2.9771 -2.4444 -1.0137 H 1 noname 0.0654 24 H5 0.6861 1.0449 -1.0379 H 1 noname 0.0626 25 H6 2.2207 2.0633 0.5164 H 1 noname 0.0651 26 H7 -1.9915 -3.2150 -1.7395 H 1 noname 0.1191 27 H8 -1.6668 -2.0112 -2.8489 H 1 noname 0.1191 28 H9 6.7395 -1.9276 0.1375 H 1 noname 0.0535 29 H10 5.6177 -1.7003 -1.2256 H 1 noname 0.0535 30 H11 6.1108 -0.3049 -0.2366 H 1 noname 0.0535 31 H12 -2.2598 -1.1019 1.1360 H 1 noname 0.2213 32 H13 5.7454 -0.3414 3.6568 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 15 1 6 2 19 1 7 3 16 1 8 4 18 1 9 4 31 1 10 5 18 2 11 6 32 1 12 12 9 1 13 9 26 1 14 9 27 1 15 10 11 1 16 10 12 1 17 10 20 1 18 10 21 1 19 11 13 2 20 11 14 1 21 12 18 1 22 12 22 1 23 13 15 1 24 13 23 1 25 14 17 2 26 14 24 1 27 15 16 2 28 16 17 1 29 17 25 1 30 19 28 1 31 19 29 1 32 19 30 1 @SUBSTRUCTURE 1 noname 1