@MOLECULE 3-(2-benzothiazolylthio)-1-propanesulfonic acid 28 30 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.4475 1.7708 0.2047 S.3 1 UNL1 2.4232 2 S 1.4244 -2.4942 -0.5606 S.3 1 UNL1 0.0305 3 S -0.3411 -0.1940 -1.4314 S.3 1 UNL1 1.2231 4 O 0.5613 1.7337 1.3417 O.3 1 UNL1 -0.9129 5 O 2.0167 3.0116 -0.2527 O.3 1 UNL1 -0.8773 6 O 0.6559 1.0919 -1.0639 O.3 1 UNL1 -0.9886 7 N -0.9344 -1.7203 0.5528 N.pl3 1 UNL1 -0.3593 8 C 2.3967 -0.5791 1.3491 C.3 1 UNL1 -0.2419 9 C 2.7671 0.5837 0.4223 C.3 1 UNL1 -0.5943 10 C 2.6396 -1.9478 0.7241 C.3 1 UNL1 -0.3366 11 C -1.9886 -0.8592 0.4552 C.ar 1 UNL1 0.2437 12 C 0.0521 -1.4933 -0.4359 C.3 1 UNL1 -0.5133 13 C -1.8523 0.0625 -0.6186 C.ar 1 UNL1 -0.4626 14 C -3.1347 -0.8370 1.2903 C.ar 1 UNL1 -0.2902 15 C -2.8513 1.0148 -0.8487 C.ar 1 UNL1 0.0201 16 C -4.1021 0.1033 1.0259 C.ar 1 UNL1 -0.0150 17 C -3.9686 1.0267 -0.0401 C.ar 1 UNL1 -0.2754 18 H 2.9993 -0.5042 2.2826 H 1 UNL1 0.1465 19 H 1.3486 -0.5080 1.7216 H 1 UNL1 0.1721 20 H 3.6651 1.1062 0.8100 H 1 UNL1 0.1793 21 H 3.0872 0.2112 -0.5730 H 1 UNL1 0.1896 22 H 2.6409 -2.7248 1.5106 H 1 UNL1 0.1477 23 H 3.6309 -1.9933 0.2382 H 1 UNL1 0.1546 24 H -0.8259 -2.4130 1.2664 H 1 UNL1 0.3196 25 H -3.2250 -1.5373 2.1117 H 1 UNL1 0.1624 26 H -2.7433 1.7437 -1.6542 H 1 UNL1 0.1505 27 H -4.9980 0.1542 1.6481 H 1 UNL1 0.1486 28 H -4.7574 1.7550 -0.2013 H 1 UNL1 0.1562 @BOND 1 26 15 1 2 3 6 1 3 3 13 1 4 3 12 1 5 6 1 1 6 15 13 ar 7 15 17 ar 8 13 11 ar 9 21 9 1 10 2 12 1 11 2 10 1 12 12 7 1 13 5 1 1 14 28 17 1 15 17 16 ar 16 1 9 1 17 1 4 1 18 23 10 1 19 9 20 1 20 9 8 1 21 11 7 1 22 11 14 ar 23 7 24 1 24 10 8 1 25 10 22 1 26 16 14 ar 27 16 27 1 28 14 25 1 29 8 19 1 30 8 18 1