@MOLECULE DB02371 29 28 1 SMALL USER_CHARGES @ATOM 1 S1 2.1332 -1.3979 2.0088 S 1 noname 0.0270 2 O1 1.0268 -1.3230 3.1482 O.2 1 noname -0.1606 3 O2 2.7423 -2.8657 1.9572 O.2 1 noname -0.1606 4 O3 3.3635 -0.2890 2.3444 O.3 1 noname -0.1454 5 C1 1.3859 -1.0023 0.4198 C.3 1 noname 0.0947 6 C2 0.7717 0.3977 0.4795 C.3 1 noname 0.0146 7 N1 0.1647 0.7191 -0.8111 N.3 1 noname -0.3040 8 C3 -0.4221 2.0569 -0.7541 C.3 1 noname 0.0882 9 C4 -1.0574 2.3932 -2.1048 C.3 1 noname 0.0659 10 C5 -1.4933 2.0978 0.3376 C.3 1 noname 0.0659 11 C6 0.6702 3.0798 -0.4355 C.3 1 noname 0.0659 12 O4 -2.0711 1.4438 -2.4005 O.3 1 noname -0.3941 13 O5 -2.0632 3.3972 0.3930 O.3 1 noname -0.3941 14 O6 1.6643 3.0418 -1.4487 O.3 1 noname -0.3941 15 H1 3.4630 -0.1993 3.2950 H 1 noname 0.2384 16 H2 2.1657 -0.9142 -0.3366 H 1 noname 0.0501 17 H3 0.5310 -1.6562 0.2475 H 1 noname 0.0501 18 H4 -0.0479 0.3669 1.1974 H 1 noname 0.0442 19 H5 1.5869 1.1089 0.6132 H 1 noname 0.0442 20 H6 0.1526 0.1109 -1.6174 H 1 noname 0.1230 21 H7 -1.5732 3.3484 -2.0068 H 1 noname 0.0584 22 H8 -0.2997 2.2595 -2.8769 H 1 noname 0.0584 23 H9 -2.3061 1.4363 0.0381 H 1 noname 0.0584 24 H10 -1.0007 1.9551 1.2994 H 1 noname 0.0584 25 H11 0.2295 4.0748 -0.4976 H 1 noname 0.0584 26 H12 1.1736 2.7627 0.4779 H 1 noname 0.0584 27 H13 -2.4372 1.1011 -1.5819 H 1 noname 0.2101 28 H14 -2.1775 3.6577 1.3099 H 1 noname 0.2101 29 H15 1.8714 2.1284 -1.6597 H 1 noname 0.2101 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 13 28 1 28 14 29 1 @SUBSTRUCTURE 1 noname 1