@MOLECULE 2,4,6-triisopropylbenzenesulfonic acid 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7592 -0.9904 -1.2349 O.2 1 UNL1111111111 -0.8848 2 S -2.3436 -0.2358 -0.0823 S.O2 1 UNL1111111111 2.4147 3 O -3.1157 0.9194 0.3191 O.2 1 UNL1111111111 -0.9271 4 O -2.4571 -1.2438 1.2395 O.3 1 UNL1111111111 -0.8447 5 C -0.6231 0.0346 -0.1054 C.ar 1 UNL1111111111 -0.4802 6 C -0.0743 1.3276 -0.0914 C.ar 1 UNL1111111111 0.1228 7 C -0.8717 2.6140 -0.1535 C.3 1 UNL1111111111 -0.1058 8 C -0.7859 3.3182 1.2077 C.3 1 UNL1111111111 -0.4358 9 C -0.3472 3.5191 -1.2788 C.3 1 UNL1111111111 -0.4460 10 C 1.3128 1.4854 -0.0091 C.ar 1 UNL1111111111 -0.2667 11 C 2.1630 0.3855 0.0384 C.ar 1 UNL1111111111 0.0798 12 C 3.6514 0.5904 0.1413 C.3 1 UNL1111111111 -0.0987 13 C 4.1829 -0.0518 1.4282 C.3 1 UNL1111111111 -0.4439 14 C 4.3439 0.0048 -1.0953 C.3 1 UNL1111111111 -0.4437 15 C 1.6153 -0.8924 -0.0214 C.ar 1 UNL1111111111 -0.2561 16 C 0.2348 -1.0819 -0.1105 C.ar 1 UNL1111111111 0.1285 17 C -0.2314 -2.5218 -0.1963 C.3 1 UNL1111111111 -0.0964 18 C 0.5319 -3.2700 -1.3003 C.3 1 UNL1111111111 -0.4446 19 C -0.0257 -3.1913 1.1690 C.3 1 UNL1111111111 -0.4419 20 H -1.9599 2.4404 -0.3705 H 1 UNL1111111111 0.1896 21 H 0.2431 3.5659 1.4833 H 1 UNL1111111111 0.1377 22 H -1.3634 4.2493 1.2016 H 1 UNL1111111111 0.1456 23 H -1.2046 2.6857 2.0012 H 1 UNL1111111111 0.1547 24 H -0.2742 2.9720 -2.2258 H 1 UNL1111111111 0.1489 25 H -1.0242 4.3664 -1.4387 H 1 UNL1111111111 0.1462 26 H 0.6403 3.9341 -1.0572 H 1 UNL1111111111 0.1403 27 H 1.7369 2.4880 0.0240 H 1 UNL1111111111 0.1615 28 H 3.8785 1.6872 0.1809 H 1 UNL1111111111 0.1425 29 H 4.0515 -1.1394 1.4244 H 1 UNL1111111111 0.1478 30 H 5.2520 0.1508 1.5573 H 1 UNL1111111111 0.1503 31 H 3.6600 0.3372 2.3100 H 1 UNL1111111111 0.1487 32 H 3.9390 0.4381 -2.0175 H 1 UNL1111111111 0.1487 33 H 5.4208 0.2057 -1.0769 H 1 UNL1111111111 0.1501 34 H 4.2121 -1.0808 -1.1598 H 1 UNL1111111111 0.1481 35 H 2.2787 -1.7557 0.0054 H 1 UNL1111111111 0.1633 36 H -1.3192 -2.6061 -0.4599 H 1 UNL1111111111 0.1786 37 H 1.5819 -3.4362 -1.0457 H 1 UNL1111111111 0.1377 38 H 0.0813 -4.2528 -1.4815 H 1 UNL1111111111 0.1473 39 H 0.4973 -2.7161 -2.2464 H 1 UNL1111111111 0.1522 40 H 1.0197 -3.1655 1.4888 H 1 UNL1111111111 0.1368 41 H -0.6261 -2.6894 1.9418 H 1 UNL1111111111 0.1655 42 H -0.3412 -4.2395 1.1424 H 1 UNL1111111111 0.1441 43 H -3.2367 -1.1237 1.7953 H 1 UNL1111111111 0.3844 @BOND 1 2 1 2 2 2 3 2 3 2 4 1 4 4 43 1 5 5 2 1 6 6 7 1 7 6 5 ar 8 7 20 1 9 8 7 1 10 8 21 1 11 8 22 1 12 8 23 1 13 9 7 1 14 9 24 1 15 9 25 1 16 9 26 1 17 10 6 ar 18 10 27 1 19 11 10 ar 20 11 15 ar 21 12 11 1 22 12 28 1 23 13 12 1 24 13 29 1 25 13 30 1 26 13 31 1 27 14 12 1 28 14 32 1 29 14 33 1 30 14 34 1 31 15 16 ar 32 15 35 1 33 16 5 ar 34 16 17 1 35 17 18 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 40 19 17 1 41 19 40 1 42 19 41 1 43 19 42 1