@MOLECULE (dodecyldimethylammonio)acetate 52 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.4708 -1.6861 0.7720 O.co2 1 UNL1 -0.7364 2 O -2.3722 -2.3485 -1.3819 O.co2 1 UNL1 -0.6174 3 N -4.7504 -0.1982 0.3701 N.4 1 UNL1 0.0901 4 C -3.7058 0.8473 0.7190 C.3 1 UNL1 -0.1888 5 C -3.3050 1.7436 -0.4559 C.3 1 UNL1 -0.2969 6 C -1.8906 2.3011 -0.2254 C.3 1 UNL1 -0.2651 7 C -0.8227 1.2349 -0.4990 C.3 1 UNL1 -0.2835 8 C -4.2904 -1.1187 -0.7091 C.3 1 UNL1 -0.4246 9 C -6.0176 0.4862 -0.0721 C.3 1 UNL1 -0.3585 10 C -5.0531 -0.9930 1.6124 C.3 1 UNL1 -0.3555 11 C 0.5716 1.7418 -0.1151 C.3 1 UNL1 -0.2675 12 C 1.6131 0.6386 -0.3435 C.3 1 UNL1 -0.2693 13 C 3.0141 1.1212 0.0500 C.3 1 UNL1 -0.2729 14 C 4.0487 0.0111 -0.1761 C.3 1 UNL1 -0.2687 15 C 5.4518 0.4873 0.2196 C.3 1 UNL1 -0.2781 16 C -2.8353 -1.8185 -0.3938 C.2 1 UNL1 0.7449 17 C 6.4843 -0.6249 -0.0040 C.3 1 UNL1 -0.2708 18 C 7.8900 -0.1509 0.3882 C.3 1 UNL1 -0.2525 19 C 8.9204 -1.2585 0.1666 C.3 1 UNL1 -0.4398 20 H -2.7933 0.2915 1.0985 H 1 UNL1 0.2396 21 H -4.0763 1.4583 1.5659 H 1 UNL1 0.1431 22 H -4.0212 2.5757 -0.5781 H 1 UNL1 0.1323 23 H -3.3126 1.1855 -1.4148 H 1 UNL1 0.1634 24 H -1.7917 2.6866 0.8062 H 1 UNL1 0.1369 25 H -1.7237 3.1729 -0.8869 H 1 UNL1 0.1408 26 H -0.8404 0.9373 -1.5650 H 1 UNL1 0.1480 27 H -1.0476 0.2983 0.0591 H 1 UNL1 0.1716 28 H -4.1709 -0.5986 -1.6699 H 1 UNL1 0.1683 29 H -4.9887 -1.9547 -0.8530 H 1 UNL1 0.1647 30 H 0.8299 2.6386 -0.7064 H 1 UNL1 0.1290 31 H 0.5841 2.0575 0.9443 H 1 UNL1 0.1313 32 H -6.3887 1.1776 0.7000 H 1 UNL1 0.1634 33 H -6.8086 -0.2525 -0.2843 H 1 UNL1 0.1712 34 H -5.8479 1.0656 -0.9958 H 1 UNL1 0.1750 35 H -4.1241 -1.5317 1.9455 H 1 UNL1 0.2451 36 H -5.3901 -0.3499 2.4349 H 1 UNL1 0.1538 37 H -5.8116 -1.7651 1.4175 H 1 UNL1 0.1657 38 H 1.6017 0.3187 -1.4025 H 1 UNL1 0.1419 39 H 1.3407 -0.2629 0.2411 H 1 UNL1 0.1522 40 H 3.0232 1.4363 1.1096 H 1 UNL1 0.1326 41 H 3.2861 2.0178 -0.5361 H 1 UNL1 0.1304 42 H 4.0403 -0.3042 -1.2363 H 1 UNL1 0.1384 43 H 3.7736 -0.8869 0.4093 H 1 UNL1 0.1421 44 H 5.7275 1.3832 -0.3665 H 1 UNL1 0.1334 45 H 5.4599 0.8037 1.2790 H 1 UNL1 0.1344 46 H 6.2100 -1.5207 0.5839 H 1 UNL1 0.1382 47 H 6.4750 -0.9439 -1.0629 H 1 UNL1 0.1371 48 H 8.1652 0.7444 -0.2002 H 1 UNL1 0.1321 49 H 7.8998 0.1678 1.4474 H 1 UNL1 0.1324 50 H 8.6884 -2.1462 0.7656 H 1 UNL1 0.1428 51 H 9.9265 -0.9268 0.4445 H 1 UNL1 0.1380 52 H 8.9538 -1.5693 -0.8836 H 1 UNL1 0.1424 @BOND 1 28 8 1 2 26 7 1 3 23 5 1 4 38 12 1 5 2 16 ar 6 42 14 1 7 47 17 1 8 34 9 1 9 25 6 1 10 52 19 1 11 29 8 1 12 8 16 1 13 8 3 1 14 30 11 1 15 22 5 1 16 41 13 1 17 7 6 1 18 7 11 1 19 7 27 1 20 5 6 1 21 5 4 1 22 16 1 ar 23 44 15 1 24 12 11 1 25 12 13 1 26 12 39 1 27 33 9 1 28 6 24 1 29 48 18 1 30 14 13 1 31 14 15 1 32 14 43 1 33 11 31 1 34 9 3 1 35 9 32 1 36 17 15 1 37 17 18 1 38 17 46 1 39 13 40 1 40 19 18 1 41 19 51 1 42 19 50 1 43 15 45 1 44 3 4 1 45 3 10 1 46 18 49 1 47 4 20 1 48 4 21 1 49 37 10 1 50 10 35 1 51 10 36 1