@MOLECULE 3-[decyl(dimethyl)ammonio]-1-propanesulfonate 53 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 4.2821 -1.5031 -0.2427 S.3 1 UNL1 2.4920 2 O 2.7870 -1.4437 -0.2642 O.3 1 UNL1 -1.1048 3 O 4.8366 -0.4659 -1.1546 O.3 1 UNL1 -1.0842 4 O 4.8882 -2.8285 -0.2811 O.3 1 UNL1 -0.9570 5 N 2.4643 1.7330 -0.0776 N.4 1 UNL1 0.0458 6 C 1.2395 1.0131 0.4431 C.3 1 UNL1 -0.2073 7 C 3.7073 1.4917 0.8004 C.3 1 UNL1 -0.1771 8 C -0.0593 1.3724 -0.2827 C.3 1 UNL1 -0.2988 9 C 2.7224 1.3040 -1.4968 C.3 1 UNL1 -0.3615 10 C 2.2181 3.2210 -0.0826 C.3 1 UNL1 -0.3585 11 C -1.1581 0.3973 0.1682 C.3 1 UNL1 -0.2687 12 C 3.6902 0.3008 1.7799 C.3 1 UNL1 -0.2497 13 C -2.5309 0.8451 -0.3470 C.3 1 UNL1 -0.2720 14 C -3.6137 -0.1415 0.1095 C.3 1 UNL1 -0.2685 15 C 4.6831 -0.7931 1.4067 C.3 1 UNL1 -0.6153 16 C -5.0145 0.3783 -0.2367 C.3 1 UNL1 -0.2760 17 C -6.0787 -0.6498 0.1690 C.3 1 UNL1 -0.2731 18 C -7.4910 -0.1140 -0.0961 C.3 1 UNL1 -0.2731 19 C -8.5468 -1.1592 0.2904 C.3 1 UNL1 -0.2501 20 C -9.9566 -0.6523 -0.0133 C.3 1 UNL1 -0.4397 21 H 1.1347 1.2119 1.5286 H 1 UNL1 0.1472 22 H 1.4360 -0.1099 0.3128 H 1 UNL1 0.2714 23 H 3.8985 2.4155 1.3838 H 1 UNL1 0.1340 24 H 4.5850 1.3687 0.1014 H 1 UNL1 0.2237 25 H 0.0602 1.2973 -1.3813 H 1 UNL1 0.1556 26 H -0.3711 2.4097 -0.0671 H 1 UNL1 0.1330 27 H 3.7816 1.4515 -1.7932 H 1 UNL1 0.2134 28 H 2.0610 1.8064 -2.2080 H 1 UNL1 0.1434 29 H 2.5769 0.1917 -1.6017 H 1 UNL1 0.2613 30 H 1.3946 3.4909 -0.7652 H 1 UNL1 0.1731 31 H 3.1163 3.7632 -0.4262 H 1 UNL1 0.1739 32 H 1.9501 3.5833 0.9226 H 1 UNL1 0.1658 33 H -0.9274 -0.6249 -0.1996 H 1 UNL1 0.1642 34 H -1.1783 0.3203 1.2714 H 1 UNL1 0.1391 35 H 3.9357 0.6816 2.7942 H 1 UNL1 0.1328 36 H 2.6869 -0.1588 1.8928 H 1 UNL1 0.1668 37 H -2.7657 1.8612 0.0200 H 1 UNL1 0.1325 38 H -2.5241 0.9138 -1.4508 H 1 UNL1 0.1395 39 H -3.5384 -0.3117 1.2002 H 1 UNL1 0.1374 40 H -3.4471 -1.1285 -0.3633 H 1 UNL1 0.1445 41 H 5.7171 -0.4186 1.3821 H 1 UNL1 0.1617 42 H 4.6710 -1.6056 2.1507 H 1 UNL1 0.1686 43 H -5.0873 0.5925 -1.3190 H 1 UNL1 0.1375 44 H -5.2006 1.3402 0.2756 H 1 UNL1 0.1341 45 H -5.9691 -0.9067 1.2394 H 1 UNL1 0.1368 46 H -5.9210 -1.5932 -0.3873 H 1 UNL1 0.1395 47 H -7.6568 0.8193 0.4731 H 1 UNL1 0.1351 48 H -7.6013 0.1583 -1.1620 H 1 UNL1 0.1371 49 H -8.4571 -1.4072 1.3648 H 1 UNL1 0.1337 50 H -8.3608 -2.1041 -0.2551 H 1 UNL1 0.1353 51 H -10.0852 -0.4414 -1.0809 H 1 UNL1 0.1426 52 H -10.7137 -1.3925 0.2690 H 1 UNL1 0.1415 53 H -10.1778 0.2705 0.5340 H 1 UNL1 0.1418 @BOND 1 28 9 1 2 27 9 1 3 29 9 1 4 9 5 1 5 38 13 1 6 25 8 1 7 43 16 1 8 48 18 1 9 3 1 1 10 51 20 1 11 30 10 1 12 31 10 1 13 46 17 1 14 40 14 1 15 13 37 1 16 13 14 1 17 13 11 1 18 8 26 1 19 8 11 1 20 8 6 1 21 4 1 1 22 2 1 1 23 50 19 1 24 1 15 1 25 16 14 1 26 16 17 1 27 16 44 1 28 33 11 1 29 18 17 1 30 18 19 1 31 18 47 1 32 10 5 1 33 10 32 1 34 5 6 1 35 5 7 1 36 20 52 1 37 20 19 1 38 20 53 1 39 24 7 1 40 14 39 1 41 11 34 1 42 17 45 1 43 19 49 1 44 22 6 1 45 6 21 1 46 7 23 1 47 7 12 1 48 41 15 1 49 15 12 1 50 15 42 1 51 12 36 1 52 12 35 1