@MOLECULE 76964899 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 2.6973 0.1388 1.0358 S.3 1 noname -0.1316 2 S2 5.0815 3.3023 4.3872 S.3 1 noname -0.2271 3 O1 -1.7889 1.1602 0.6396 O.2 1 noname -0.2864 4 O2 -1.6410 -2.4079 1.3011 O.3 1 noname -0.2134 5 O3 0.3245 -3.4837 1.5292 O.2 1 noname -0.2489 6 O4 2.6099 3.4594 -0.7440 O.2 1 noname -0.2902 7 O5 4.1887 6.4201 1.4630 O.3 1 noname -0.2144 8 O6 3.6326 5.4111 -0.4723 O.2 1 noname -0.2501 9 N1 0.2294 -0.3097 0.1934 N.3 1 noname -0.0432 10 N2 1.0017 2.7415 0.8955 N.3 1 noname -0.0650 11 C1 1.4186 0.4840 -0.2445 C.3 1 noname 0.0887 12 C2 1.9571 -1.3934 1.7114 C.3 1 noname 0.0376 13 C3 0.4662 -1.0705 1.4775 C.3 1 noname 0.1181 14 C4 0.5852 1.7788 -0.1405 C.3 1 noname 0.1135 15 C5 -0.6065 0.9233 0.3103 C.2 1 noname 0.0603 16 C6 2.2320 -1.4728 3.2144 C.3 1 noname -0.0486 17 C7 2.3837 -2.6101 0.8878 C.3 1 noname -0.0486 18 C8 -0.2978 -2.4036 1.4368 C.2 1 noname 0.1448 19 C9 2.1462 3.5170 0.4154 C.2 1 noname 0.0497 20 C10 2.6930 4.4043 1.5260 C.3 1 noname 0.1440 21 C11 3.3886 3.7454 2.7009 C.2 1 noname -0.0128 22 C12 3.5433 5.4553 0.7737 C.2 1 noname 0.1432 23 C13 2.7405 3.7665 3.9738 C.2 1 noname -0.0183 24 C14 4.6980 3.2111 2.6660 C.2 1 noname 0.0187 25 C15 3.4983 3.5445 5.1459 C.2 1 noname 0.0114 26 H1 1.7573 0.2114 -1.2591 H 1 noname 0.0611 27 H2 0.1488 -0.5304 2.3762 H 1 noname 0.0595 28 H3 0.3167 2.2177 -1.1096 H 1 noname 0.0592 29 H4 1.7913 -2.3850 3.6166 H 1 noname 0.0245 30 H5 1.7923 -0.6075 3.7105 H 1 noname 0.0245 31 H6 3.3082 -1.4826 3.3869 H 1 noname 0.0245 32 H7 1.9322 -3.5092 1.3072 H 1 noname 0.0245 33 H8 2.0534 -2.4848 -0.1434 H 1 noname 0.0245 34 H9 3.4694 -2.7032 0.9128 H 1 noname 0.0245 35 H10 0.5812 2.8451 1.7635 H 1 noname 0.1319 36 H11 1.8533 5.0046 1.8798 H 1 noname 0.0556 37 H12 -2.0855 -3.1557 0.8500 H 1 noname 0.2213 38 H13 1.7374 3.9407 4.0363 H 1 noname 0.0634 39 H14 5.2547 2.8737 1.8807 H 1 noname 0.0742 40 H15 3.2196 3.5286 6.1269 H 1 noname 0.0739 41 H16 5.0268 6.7922 1.1171 H 1 noname 0.2213 @BOND 1 1 11 1 2 1 12 1 3 2 24 1 4 2 25 1 5 3 15 2 6 4 18 1 7 4 37 1 8 5 18 2 9 6 19 2 10 7 22 1 11 7 41 1 12 8 22 2 13 9 11 1 14 9 13 1 15 9 15 1 16 14 10 1 17 10 19 1 18 10 35 1 19 11 14 1 20 11 26 1 21 12 13 1 22 12 16 1 23 12 17 1 24 13 18 1 25 13 27 1 26 14 15 1 27 14 28 1 28 16 29 1 29 16 30 1 30 16 31 1 31 17 32 1 32 17 33 1 33 17 34 1 34 20 19 1 35 20 21 1 36 20 22 1 37 20 36 1 38 21 23 1 39 21 24 2 40 23 25 2 41 23 38 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1