@MOLECULE DB01666 48 48 1 SMALL USER_CHARGES @ATOM 1 S1 1.6655 -0.5232 -1.5040 S 1 noname 0.0213 2 O1 1.9273 0.4743 -2.7141 O.2 1 noname -0.1286 3 O2 2.3271 -1.9327 -1.8262 O.2 1 noname -0.1286 4 O3 2.3482 0.1104 -0.0938 O.3 1 noname -0.1011 5 O4 0.0011 -0.7190 -1.2853 O.3 1 noname -0.1167 6 C1 1.3766 0.8659 0.6019 C.3 1 noname 0.1446 7 C2 0.1622 -0.0496 0.9807 C.3 1 noname 0.1446 8 C3 2.1362 1.5676 1.7588 C.3 1 noname 0.1446 9 O5 -0.8518 0.0771 -0.0052 O.3 1 noname -0.1011 10 C4 -0.4539 0.2178 2.4044 C.3 1 noname 0.1446 11 O6 3.4937 1.7568 1.3875 O.3 1 noname -0.1011 12 C5 2.0701 0.8083 3.1279 C.3 1 noname 0.1446 13 S2 -1.3625 1.6861 -0.0845 S 1 noname 0.0213 14 O7 -1.3420 -0.8376 2.7417 O.3 1 noname -0.1011 15 C6 0.6103 0.3941 3.5499 C.3 1 noname 0.1446 16 S3 3.5694 2.7177 -0.0006 S 1 noname 0.0213 17 O8 2.8917 -0.3483 3.0679 O.3 1 noname -0.1011 18 O9 -2.9074 1.7705 0.2821 O.2 1 noname -0.1286 19 O10 -1.1360 2.2422 -1.5567 O.2 1 noname -0.1286 20 O11 -0.4720 2.6145 1.0115 O.3 1 noname -0.1167 21 S4 -0.4969 -2.3010 2.7595 S 1 noname 0.0213 22 O12 0.1186 1.3114 4.5159 O.3 1 noname -0.1011 23 O13 3.5003 4.2517 0.4122 O.2 1 noname -0.1286 24 O14 4.9341 2.4360 -0.7665 O.2 1 noname -0.1286 25 O15 2.2682 2.3477 -1.0136 O.3 1 noname -0.1167 26 S5 2.8204 -1.1672 4.5445 S 1 noname 0.0213 27 O16 -0.0582 -2.6416 4.2494 O.2 1 noname -0.1286 28 O17 -1.4328 -3.4603 2.2044 O.2 1 noname -0.1286 29 O18 0.8768 -2.1701 1.7838 O.3 1 noname -0.1167 30 S6 -1.3224 0.7202 5.1718 S 1 noname 0.0213 31 O19 3.3502 -0.2167 5.7038 O.2 1 noname -0.1286 32 O20 3.7276 -2.4710 4.4719 O.2 1 noname -0.1286 33 O21 1.2216 -1.6106 4.8662 O.3 1 noname -0.1167 34 O22 -2.5474 1.5583 4.6017 O.2 1 noname -0.1286 35 O23 -1.2787 0.8558 6.7554 O.2 1 noname -0.1286 36 O24 -1.5077 -0.9060 4.7505 O.3 1 noname -0.1167 37 H1 -0.1977 -0.7424 -0.3464 H 1 noname 0.2408 38 H2 0.9693 1.6301 -0.0601 H 1 noname 0.0682 39 H3 0.4915 -1.0876 0.9341 H 1 noname 0.0682 40 H4 1.7185 2.5666 1.8836 H 1 noname 0.0682 41 H5 -1.0730 1.1138 2.3582 H 1 noname 0.0682 42 H6 2.5110 1.4338 3.9041 H 1 noname 0.0682 43 H7 0.6907 -0.5701 4.0518 H 1 noname 0.0682 44 H8 -0.7097 2.3667 1.9080 H 1 noname 0.2408 45 H9 1.5000 2.1293 -0.4809 H 1 noname 0.2408 46 H10 1.6571 -2.0957 2.3381 H 1 noname 0.2408 47 H11 1.0849 -1.6485 5.8156 H 1 noname 0.2408 48 H12 -1.5683 -1.4380 5.5473 H 1 noname 0.2408 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 1 15 11 16 1 16 12 17 1 17 12 15 1 18 13 18 2 19 13 19 2 20 13 20 1 21 14 21 1 22 15 22 1 23 16 23 2 24 16 24 2 25 16 25 1 26 17 26 1 27 21 27 2 28 21 28 2 29 21 29 1 30 22 30 1 31 26 31 2 32 26 32 2 33 26 33 1 34 30 34 2 35 30 35 2 36 30 36 1 37 5 37 1 38 6 38 1 39 7 39 1 40 8 40 1 41 10 41 1 42 12 42 1 43 15 43 1 44 20 44 1 45 25 45 1 46 29 46 1 47 33 47 1 48 36 48 1 @SUBSTRUCTURE 1 noname 1