@MOLECULE 2-methyl-1-benzothiophene 1,1-dioxide 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 S1 1.1149 -0.7050 -0.0001 S.O2 1 UNCH1111111111 2.1661 2 C2 1.4876 1.0564 0.0003 C.2 1 UNCH1111111111 -0.2556 3 C3 0.3500 1.7678 -0.0013 C.2 1 UNCH1111111111 -0.1784 4 C31 -0.8790 0.9603 -0.0011 C.ar 1 UNCH1111111111 0.0150 5 C4 -2.1776 1.4448 -0.0003 C.ar 1 UNCH1111111111 -0.1628 6 C5 -3.2357 0.5268 0.0012 C.ar 1 UNCH1111111111 -0.1081 7 C6 -2.9914 -0.8422 0.0010 C.ar 1 UNCH1111111111 -0.1692 8 C7 -1.6761 -1.3326 -0.0005 C.ar 1 UNCH1111111111 -0.0510 9 C71 -0.6387 -0.4273 -0.0007 C.ar 1 UNCH1111111111 -0.3821 10 C21 2.8682 1.5529 0.0018 C.3 1 UNCH1111111111 -0.4320 11 O1 1.5297 -1.2921 -1.2517 O.2 1 UNCH1111111111 -0.8677 12 O2 1.5300 -1.2930 1.2511 O.2 1 UNCH1111111111 -0.8677 13 H3 0.2780 2.8470 -0.0029 H 1 UNCH1111111111 0.1672 14 H4 -2.3760 2.5131 -0.0003 H 1 UNCH1111111111 0.1560 15 H5 -4.2613 0.8945 0.0031 H 1 UNCH1111111111 0.1485 16 H6 -3.8241 -1.5431 0.0027 H 1 UNCH1111111111 0.1539 17 H7 -1.5006 -2.4100 -0.0004 H 1 UNCH1111111111 0.1630 18 H211 2.9249 2.6522 0.0044 H 1 UNCH1111111111 0.1561 19 H212 3.4326 1.2096 -0.8852 H 1 UNCH1111111111 0.1745 20 H213 3.4322 1.2053 0.8874 H 1 UNCH1111111111 0.1745 @BOND 1 1 2 1 2 1 9 1 3 1 11 2 4 1 12 2 5 2 3 2 6 2 10 1 7 3 4 1 8 3 13 1 9 4 5 ar 10 4 9 ar 11 5 6 ar 12 5 14 1 13 6 7 ar 14 6 15 1 15 7 8 ar 16 7 16 1 17 8 9 ar 18 8 17 1 19 10 18 1 20 10 19 1 21 10 20 1