@MOLECULE (2r)-2,6-dimethylheptyl hydrogen sulfate 33 32 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 2.5176 -0.9244 0.0345 S.3 1 UNL1 2.3788 2 O 1.7693 0.5325 0.1440 O.3 1 UNL1 -0.7060 3 O 3.8973 -0.7754 0.3781 O.2 1 UNL1 -0.8258 4 O 2.0644 -1.5639 -1.1656 O.2 1 UNL1 -0.8720 5 O 1.8060 -1.6786 1.3095 O.3 1 UNL1 -0.3147 6 C -0.8860 1.6123 0.4414 C.3 1 UNL1 -0.2814 7 C -1.9284 0.8435 -0.3792 C.3 1 UNL1 -0.2774 8 C 0.2160 2.2101 -0.4487 C.3 1 UNL1 -0.1014 9 C -3.0245 0.2817 0.5348 C.3 1 UNL1 -0.2928 10 C -4.0618 -0.5334 -0.2611 C.3 1 UNL1 -0.0601 11 C 1.1454 1.1114 -0.9967 C.3 1 UNL1 0.0388 12 C 1.0344 3.2371 0.3381 C.3 1 UNL1 -0.4471 13 C -3.4893 -1.8938 -0.6764 C.3 1 UNL1 -0.4570 14 C -5.3218 -0.7382 0.5906 C.3 1 UNL1 -0.4560 15 H -1.3841 2.4205 1.0098 H 1 UNL1 0.1365 16 H -0.4324 0.9502 1.2047 H 1 UNL1 0.1562 17 H -0.2589 2.7181 -1.3244 H 1 UNL1 0.1344 18 H -1.4468 0.0178 -0.9360 H 1 UNL1 0.1409 19 H -2.3776 1.5052 -1.1429 H 1 UNL1 0.1319 20 H -2.5753 -0.3494 1.3238 H 1 UNL1 0.1413 21 H -3.5279 1.1123 1.0649 H 1 UNL1 0.1370 22 H -4.3412 0.0361 -1.1799 H 1 UNL1 0.1289 23 H 1.9450 1.5368 -1.6336 H 1 UNL1 0.1217 24 H 0.5787 0.3442 -1.5594 H 1 UNL1 0.1363 25 H 1.7953 3.7134 -0.2889 H 1 UNL1 0.1415 26 H 0.4000 4.0296 0.7483 H 1 UNL1 0.1387 27 H 1.5580 2.7618 1.1797 H 1 UNL1 0.1653 28 H -3.2215 -2.4990 0.1963 H 1 UNL1 0.1453 29 H -2.5851 -1.7814 -1.2846 H 1 UNL1 0.1438 30 H -4.2134 -2.4660 -1.2659 H 1 UNL1 0.1438 31 H -5.0900 -1.2478 1.5330 H 1 UNL1 0.1453 32 H -5.7974 0.2165 0.8412 H 1 UNL1 0.1411 33 H -6.0626 -1.3472 0.0615 H 1 UNL1 0.1442 @BOND 1 23 11 1 2 24 11 1 3 17 8 1 4 29 13 1 5 30 13 1 6 22 10 1 7 4 1 2 8 19 7 1 9 11 8 1 10 11 2 1 11 18 7 1 12 13 10 1 13 13 28 1 14 8 12 1 15 8 6 1 16 7 6 1 17 7 9 1 18 25 12 1 19 10 9 1 20 10 14 1 21 1 2 1 22 1 3 2 23 1 5 1 24 33 14 1 25 12 26 1 26 12 27 1 27 6 15 1 28 6 16 1 29 9 21 1 30 9 20 1 31 14 32 1 32 14 31 1