@MOLECULE lauryl sulfate 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 S -6.0956 0.0344 0.2335 S.O2 1 UNL1111111 2.5464 2 O -4.5662 0.5411 -0.0760 O.3 1 UNL1111111 -0.7095 3 O -6.5440 -0.3919 -1.2929 O.3 1 UNL1111111 -0.8239 4 O -6.0304 -1.1485 1.0359 O.2 1 UNL1111111 -0.8700 5 O -6.8883 1.1786 0.5721 O.2 1 UNL1111111 -0.8753 6 C 2.7889 0.4032 -0.0945 C.3 1 UNL1111111 -0.2739 7 C 4.0488 -0.4708 -0.0618 C.3 1 UNL1111111 -0.2718 8 C 1.5268 -0.4658 -0.1614 C.3 1 UNL1111111 -0.2716 9 C 5.3103 0.3998 -0.0004 C.3 1 UNL1111111 -0.2718 10 C 0.2722 0.4141 -0.2162 C.3 1 UNL1111111 -0.2735 11 C 6.5706 -0.4739 0.0289 C.3 1 UNL1111111 -0.2747 12 C -0.9994 -0.4430 -0.1918 C.3 1 UNL1111111 -0.2758 13 C 7.8320 0.3967 0.0920 C.3 1 UNL1111111 -0.2721 14 C -2.2435 0.4490 -0.2035 C.3 1 UNL1111111 -0.2992 15 C 9.0947 -0.4750 0.1067 C.3 1 UNL1111111 -0.2510 16 C -3.5075 -0.4120 -0.1393 C.3 1 UNL1111111 0.0525 17 C 10.3539 0.3905 0.1535 C.3 1 UNL1111111 -0.4397 18 H 2.8246 1.0865 -0.9636 H 1 UNL1111111 0.1374 19 H 2.7550 1.0523 0.8007 H 1 UNL1111111 0.1377 20 H 4.0816 -1.1219 -0.9550 H 1 UNL1111111 0.1365 21 H 4.0158 -1.1512 0.8093 H 1 UNL1111111 0.1367 22 H 1.4844 -1.1368 0.7175 H 1 UNL1111111 0.1373 23 H 1.5666 -1.1284 -1.0460 H 1 UNL1111111 0.1366 24 H 5.2793 1.0498 0.8938 H 1 UNL1111111 0.1370 25 H 5.3430 1.0818 -0.8704 H 1 UNL1111111 0.1367 26 H 0.2680 1.1200 0.6358 H 1 UNL1111111 0.1397 27 H 0.2910 1.0405 -1.1278 H 1 UNL1111111 0.1384 28 H 6.6026 -1.1224 -0.8664 H 1 UNL1111111 0.1363 29 H 6.5382 -1.1573 0.8978 H 1 UNL1111111 0.1365 30 H -1.0080 -1.1286 -1.0600 H 1 UNL1111111 0.1376 31 H -0.9989 -1.0891 0.7072 H 1 UNL1111111 0.1404 32 H 7.8600 1.0876 -0.7709 H 1 UNL1111111 0.1366 33 H 7.8060 1.0382 0.9924 H 1 UNL1111111 0.1366 34 H -2.2646 1.0865 -1.1083 H 1 UNL1111111 0.1533 35 H -2.2297 1.1558 0.6500 H 1 UNL1111111 0.1583 36 H 9.1161 -1.1252 -0.7882 H 1 UNL1111111 0.1336 37 H 9.0728 -1.1577 0.9769 H 1 UNL1111111 0.1336 38 H -3.6440 -1.0226 -1.0512 H 1 UNL1111111 0.1244 39 H -3.5256 -1.0541 0.7631 H 1 UNL1111111 0.1363 40 H 10.3750 1.0185 1.0512 H 1 UNL1111111 0.1425 41 H 11.2595 -0.2258 0.1616 H 1 UNL1111111 0.1403 42 H 10.4160 1.0552 -0.7152 H 1 UNL1111111 0.1424 43 H -7.1179 0.2332 -1.7621 H 1 UNL1111111 0.3923 @BOND 1 43 3 1 2 3 1 1 3 27 10 1 4 34 14 1 5 30 12 1 6 38 16 1 7 23 8 1 8 18 6 1 9 20 7 1 10 25 9 1 11 28 11 1 12 36 15 1 13 32 13 1 14 42 17 1 15 10 12 1 16 10 8 1 17 10 26 1 18 14 12 1 19 14 16 1 20 14 35 1 21 12 31 1 22 8 6 1 23 8 22 1 24 16 2 1 25 16 39 1 26 6 7 1 27 6 19 1 28 2 1 1 29 7 9 1 30 7 21 1 31 9 11 1 32 9 24 1 33 11 13 1 34 11 29 1 35 13 15 1 36 13 33 1 37 15 17 1 38 15 37 1 39 17 41 1 40 17 40 1 41 1 5 2 42 1 4 2