@MOLECULE 73754317 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 -2.6161 -3.1429 3.5168 S.3 1 noname -0.9956 2 S2 5.4703 -2.5353 -2.1489 S.3 1 noname -0.9956 3 O1 -2.5668 1.1643 0.6620 O.2 1 noname -0.2963 4 O2 4.3449 1.9716 0.1152 O.2 1 noname -0.2963 5 N1 -1.2573 -0.6567 0.7076 N.3 1 noname -0.0788 6 N2 3.5106 -0.0998 0.3304 N.3 1 noname -0.0788 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 0.0232 10 C4 -0.4795 2.8748 0.3860 C.2 1 noname -0.0026 11 C5 1.9045 3.1532 0.1974 C.2 1 noname -0.0026 12 C6 -1.4193 0.6705 0.6187 C.2 1 noname 0.0124 13 C7 3.3486 1.2274 0.2415 C.2 1 noname 0.0124 14 C8 0.6284 3.7024 0.2456 C.2 1 noname -0.0311 15 C9 -2.1765 -1.4313 1.4446 C.3 1 noname -0.0048 16 C10 4.6003 -0.7217 -0.3130 C.3 1 noname -0.0048 17 C11 -1.4426 -2.1540 2.5760 C.3 1 noname -0.0072 18 C12 4.0792 -1.7414 -1.3276 C.3 1 noname -0.0072 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 0.0419 24 H6 -2.6427 -2.1650 0.7870 H 1 noname 0.0419 25 H7 5.1962 0.0317 -0.8282 H 1 noname 0.0419 26 H8 5.2181 -1.2293 0.4278 H 1 noname 0.0419 27 H9 -0.5076 -1.0845 0.2650 H 1 noname 0.1312 28 H10 2.8783 -0.6327 0.8374 H 1 noname 0.1312 29 H11 -0.9764 -1.4203 3.2336 H 1 noname 0.0159 30 H12 -0.6755 -2.8037 2.1547 H 1 noname 0.0159 31 H13 3.4614 -1.2337 -2.0684 H 1 noname 0.0159 32 H14 3.4834 -2.4948 -0.8123 H 1 noname 0.0159 @BOND 1 1 17 1 2 2 18 1 3 3 12 2 4 4 13 2 5 5 12 1 6 5 15 1 7 5 27 1 8 6 13 1 9 6 16 1 10 6 28 1 11 7 9 2 12 7 10 1 13 7 12 1 14 8 9 1 15 8 11 2 16 8 13 1 17 9 19 1 18 10 14 2 19 10 20 1 20 11 14 1 21 11 21 1 22 14 22 1 23 15 17 1 24 15 23 1 25 15 24 1 26 16 18 1 27 16 25 1 28 16 26 1 29 17 29 1 30 17 30 1 31 18 31 1 32 18 32 1 @SUBSTRUCTURE 1 noname 1