@MOLECULE n,n,3-trimethyl-5-sulfanyl-l-histidine 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.1964 2.0628 0.5029 S.3 1 UNL1111111111 -0.0698 2 O 1.0095 1.2134 -1.8811 O.3 1 UNL1111111111 -0.5574 3 O 1.8895 2.1102 -0.0387 O.2 1 UNL1111111111 -0.4977 4 N 2.6145 -0.8624 0.3990 N.3 1 UNL1111111111 -0.3869 5 N -1.5269 -1.7782 -0.0301 N.ar 1 UNL1111111111 -0.2427 6 N -3.1851 -0.3143 -0.3880 N.ar 1 UNL1111111111 -0.3885 7 C 1.3535 -0.2957 -0.1083 C.3 1 UNL1111111111 -0.0214 8 C 0.2732 -0.3288 1.0022 C.3 1 UNL1111111111 -0.2803 9 C -1.0642 -0.5384 0.4203 C.ar 1 UNL1111111111 -0.0028 10 C 1.4655 1.1409 -0.6074 C.2 1 UNL1111111111 0.5956 11 C -2.1166 0.3562 0.1849 C.ar 1 UNL1111111111 -0.0530 12 C 3.2276 -0.0659 1.4820 C.3 1 UNL1111111111 -0.2806 13 C 3.5805 -1.0725 -0.7019 C.3 1 UNL1111111111 -0.2797 14 C -2.8194 -1.6008 -0.5185 C.ar 1 UNL1111111111 0.0730 15 C -0.7859 -3.0234 -0.0448 C.3 1 UNL1111111111 -0.2539 16 H 1.0177 -0.9488 -0.9660 H 1 UNL1111111111 0.1791 17 H 0.3030 0.6070 1.6072 H 1 UNL1111111111 0.1877 18 H 0.5216 -1.1355 1.7326 H 1 UNL1111111111 0.1818 19 H 3.5530 0.9439 1.1788 H 1 UNL1111111111 0.1481 20 H 4.1017 -0.6132 1.8710 H 1 UNL1111111111 0.1442 21 H 2.5151 0.0468 2.3148 H 1 UNL1111111111 0.1503 22 H 3.1305 -1.7214 -1.4712 H 1 UNL1111111111 0.1468 23 H 4.4606 -1.6045 -0.3032 H 1 UNL1111111111 0.1493 24 H 3.9269 -0.1462 -1.1855 H 1 UNL1111111111 0.1310 25 H -3.4222 -2.3890 -0.9320 H 1 UNL1111111111 0.1883 26 H -1.3478 -3.8201 0.4778 H 1 UNL1111111111 0.1602 27 H -0.5925 -3.3526 -1.0839 H 1 UNL1111111111 0.1608 28 H 0.1961 -2.9178 0.4593 H 1 UNL1111111111 0.1793 29 H 0.9679 2.1342 -2.2420 H 1 UNL1111111111 0.3582 30 H -3.4502 2.2984 0.0764 H 1 UNL1111111111 0.1808 @BOND 1 1 11 1 2 1 30 1 3 2 10 1 4 2 29 1 5 3 10 2 6 4 7 1 7 4 12 1 8 4 13 1 9 5 9 ar 10 5 14 ar 11 5 15 1 12 6 11 ar 13 6 14 ar 14 7 8 1 15 7 10 1 16 7 16 1 17 8 9 1 18 8 17 1 19 8 18 1 20 9 11 ar 21 12 19 1 22 12 20 1 23 12 21 1 24 13 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 15 27 1 30 15 28 1