@MOLECULE 91618001 34 34 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6161 -3.1429 3.5168 S.3 1 noname -0.1779 2 S2 5.4703 -2.5353 -2.1489 S.3 1 noname -0.1779 3 O1 -2.5668 1.1643 0.6620 O.2 1 noname -0.2962 4 O2 4.3449 1.9716 0.1152 O.2 1 noname -0.2962 5 N1 -1.2573 -0.6567 0.7076 N.3 1 noname -0.0773 6 N2 3.5106 -0.0998 0.3304 N.3 1 noname -0.0773 7 C1 -0.3114 1.4981 0.4783 C.2 1 noname 0.0039 8 C2 2.0726 1.7765 0.2897 C.2 1 noname 0.0039 9 C3 0.9646 0.9490 0.4301 C.2 1 noname 0.0233 10 C4 -0.4795 2.8748 0.3860 C.2 1 noname -0.0025 11 C5 1.9045 3.1532 0.1974 C.2 1 noname -0.0025 12 C6 -1.4193 0.6705 0.6187 C.2 1 noname 0.0129 13 C7 3.3486 1.2274 0.2415 C.2 1 noname 0.0129 14 C8 0.6284 3.7024 0.2456 C.2 1 noname -0.0310 15 C9 -2.1765 -1.4313 1.4446 C.3 1 noname 0.0118 16 C10 4.6003 -0.7217 -0.3130 C.3 1 noname 0.0118 17 C11 -1.4426 -2.1540 2.5760 C.3 1 noname 0.0033 18 C12 4.0792 -1.7414 -1.3276 C.3 1 noname 0.0033 19 H1 1.0880 -0.0613 0.4978 H 1 noname 0.0638 20 H2 -1.4158 3.2778 0.4214 H 1 noname 0.0630 21 H3 2.7175 3.7605 0.0944 H 1 noname 0.0630 22 H4 0.5051 4.7126 0.1779 H 1 noname 0.0623 23 H5 -2.9436 -0.7816 1.8658 H 1 noname 0.0441 24 H6 -2.6427 -2.1650 0.7870 H 1 noname 0.0441 25 H7 5.1962 0.0317 -0.8282 H 1 noname 0.0441 26 H8 5.2181 -1.2293 0.4278 H 1 noname 0.0441 27 H9 -0.5076 -1.0845 0.2650 H 1 noname 0.1313 28 H10 2.8783 -0.6327 0.8374 H 1 noname 0.1313 29 H11 -0.9764 -1.4203 3.2336 H 1 noname 0.0390 30 H12 -0.6755 -2.8037 2.1547 H 1 noname 0.0390 31 H13 3.4614 -1.2337 -2.0684 H 1 noname 0.0390 32 H14 3.4834 -2.4948 -0.8123 H 1 noname 0.0390 33 H15 -1.9638 -3.7853 4.5225 H 1 noname 0.1022 34 H16 5.0072 -3.4417 -3.0509 H 1 noname 0.1022 @BOND 1 1 17 1 2 1 33 1 3 2 18 1 4 2 34 1 5 3 12 2 6 4 13 2 7 5 12 1 8 5 15 1 9 5 27 1 10 6 13 1 11 6 16 1 12 6 28 1 13 7 9 2 14 7 10 1 15 7 12 1 16 8 9 1 17 8 11 2 18 8 13 1 19 9 19 1 20 10 14 2 21 10 20 1 22 11 14 1 23 11 21 1 24 14 22 1 25 15 17 1 26 15 23 1 27 15 24 1 28 16 18 1 29 16 25 1 30 16 26 1 31 17 29 1 32 17 30 1 33 18 31 1 34 18 32 1 @SUBSTRUCTURE 1 noname 1