@MOLECULE 4-[(3,5,5-trimethylhexanoyl)oxy]benzenesulfonic acid 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.8364 -0.5727 0.0493 S.O2 1 UNL1111111111 2.4171 2 O 0.6260 1.3877 -0.7748 O.3 1 UNL1111111111 -0.4606 3 O 1.0966 1.0369 1.3996 O.2 1 UNL1111111111 -0.4630 4 O -4.7055 -0.7520 1.6921 O.3 1 UNL1111111111 -0.8350 5 O -5.8006 0.4904 -0.1063 O.2 1 UNL1111111111 -0.9271 6 O -5.0390 -1.8649 -0.5404 O.2 1 UNL1111111111 -0.8744 7 C 4.7951 -1.4383 -0.0140 C.3 1 UNL1111111111 0.1386 8 C 3.7657 -0.3302 -0.3524 C.3 1 UNL1111111111 -0.3215 9 C 3.9234 1.0250 0.3594 C.3 1 UNL1111111111 -0.0511 10 C 4.1177 -2.7955 -0.3101 C.3 1 UNL1111111111 -0.4721 11 C 5.2167 -1.4197 1.4605 C.3 1 UNL1111111111 -0.4667 12 C 6.0351 -1.3223 -0.9159 C.3 1 UNL1111111111 -0.4703 13 C 2.7819 1.9639 -0.1047 C.3 1 UNL1111111111 -0.3649 14 C 5.2493 1.7260 0.0649 C.3 1 UNL1111111111 -0.4543 15 C 1.4621 1.4121 0.3234 C.2 1 UNL1111111111 0.6178 16 C -0.6560 0.9127 -0.6091 C.ar 1 UNL1111111111 0.3064 17 C -1.6792 1.8447 -0.4338 C.ar 1 UNL1111111111 -0.2492 18 C -0.8905 -0.4584 -0.7058 C.ar 1 UNL1111111111 -0.2469 19 C -3.2267 -0.0050 -0.3006 C.ar 1 UNL1111111111 -0.4284 20 C -2.9762 1.3689 -0.2778 C.ar 1 UNL1111111111 -0.0285 21 C -2.1968 -0.9144 -0.5496 C.ar 1 UNL1111111111 -0.0162 22 H 2.7546 -0.7242 -0.1078 H 1 UNL1111111111 0.1431 23 H 3.7665 -0.1765 -1.4483 H 1 UNL1111111111 0.1445 24 H 3.8286 0.8622 1.4627 H 1 UNL1111111111 0.1534 25 H 3.2755 -2.9740 0.3666 H 1 UNL1111111111 0.1473 26 H 3.7392 -2.8347 -1.3360 H 1 UNL1111111111 0.1431 27 H 4.8191 -3.6261 -0.1841 H 1 UNL1111111111 0.1461 28 H 4.3465 -1.4573 2.1252 H 1 UNL1111111111 0.1508 29 H 5.7913 -0.5234 1.7123 H 1 UNL1111111111 0.1438 30 H 5.8473 -2.2845 1.6988 H 1 UNL1111111111 0.1457 31 H 6.5752 -0.3869 -0.7526 H 1 UNL1111111111 0.1444 32 H 6.7372 -2.1419 -0.7295 H 1 UNL1111111111 0.1447 33 H 5.7619 -1.3638 -1.9753 H 1 UNL1111111111 0.1432 34 H 2.8291 2.1042 -1.2074 H 1 UNL1111111111 0.1851 35 H 2.9097 2.9816 0.3286 H 1 UNL1111111111 0.1821 36 H 6.0931 1.1794 0.5034 H 1 UNL1111111111 0.1529 37 H 5.4360 1.8059 -1.0114 H 1 UNL1111111111 0.1486 38 H 5.2768 2.7393 0.4836 H 1 UNL1111111111 0.1442 39 H -1.4529 2.9072 -0.4045 H 1 UNL1111111111 0.1732 40 H -0.0670 -1.1463 -0.8807 H 1 UNL1111111111 0.1742 41 H -3.7937 2.0875 -0.1377 H 1 UNL1111111111 0.1759 42 H -2.3973 -1.9914 -0.6221 H 1 UNL1111111111 0.1768 43 H -5.3358 -0.2526 2.2279 H 1 UNL1111111111 0.3872 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 19 1 5 2 15 1 6 2 16 1 7 3 15 2 8 4 43 1 9 7 8 1 10 7 10 1 11 7 11 1 12 7 12 1 13 8 9 1 14 8 22 1 15 8 23 1 16 9 13 1 17 9 14 1 18 9 24 1 19 10 25 1 20 10 26 1 21 10 27 1 22 11 28 1 23 11 29 1 24 11 30 1 25 12 31 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 36 1 32 14 37 1 33 14 38 1 34 16 17 ar 35 16 18 ar 36 17 20 ar 37 17 39 1 38 18 21 ar 39 18 40 1 40 19 20 ar 41 19 21 ar 42 20 41 1 43 21 42 1