@MOLECULE cetyl iodide 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 I -7.2950 -0.2077 0.0033 I 1 UNL111111 -0.0866 2 C 3.4121 -0.3068 -0.0804 C.3 1 UNL111111 -0.2726 3 C 4.7093 0.5188 -0.0403 C.3 1 UNL111111 -0.2725 4 C 2.1665 0.5970 -0.0720 C.3 1 UNL111111 -0.2723 5 C 5.9541 -0.3848 -0.0355 C.3 1 UNL111111 -0.2723 6 C 0.8756 -0.2405 -0.0671 C.3 1 UNL111111 -0.2723 7 C 7.2405 0.4600 -0.0625 C.3 1 UNL111111 -0.2711 8 C -0.3620 0.6700 0.0204 C.3 1 UNL111111 -0.2712 9 C 8.4849 -0.4394 -0.0008 C.3 1 UNL111111 -0.2727 10 C -1.6686 -0.1374 0.0034 C.3 1 UNL111111 -0.2691 11 C 9.7838 0.3787 -0.0475 C.3 1 UNL111111 -0.2745 12 C -2.9046 0.7753 0.0636 C.3 1 UNL111111 -0.2707 13 C 11.0180 -0.5342 0.0273 C.3 1 UNL111111 -0.2721 14 C -4.1926 -0.0700 0.0185 C.3 1 UNL111111 -0.2790 15 C 12.2988 0.3120 0.0675 C.3 1 UNL111111 -0.2510 16 C -5.4037 0.8522 0.0607 C.3 1 UNL111111 -0.2749 17 C 13.5442 -0.5729 0.1025 C.3 1 UNL111111 -0.4399 18 H 3.4024 -0.9436 -0.9818 H 1 UNL111111 0.1364 19 H 3.3817 -0.9915 0.7844 H 1 UNL111111 0.1364 20 H 4.7151 1.1590 0.8605 H 1 UNL111111 0.1361 21 H 4.7448 1.2003 -0.9117 H 1 UNL111111 0.1366 22 H 2.1788 1.2664 -0.9505 H 1 UNL111111 0.1361 23 H 2.1890 1.2586 0.8149 H 1 UNL111111 0.1365 24 H 5.9464 -1.0292 0.8586 H 1 UNL111111 0.1361 25 H 5.9322 -1.0639 -0.9052 H 1 UNL111111 0.1364 26 H 0.8845 -0.9428 0.7878 H 1 UNL111111 0.1370 27 H 0.8281 -0.8680 -0.9753 H 1 UNL111111 0.1369 28 H 7.2453 1.1638 0.7889 H 1 UNL111111 0.1362 29 H 7.2652 1.0771 -0.9783 H 1 UNL111111 0.1362 30 H -0.3098 1.2663 0.9505 H 1 UNL111111 0.1369 31 H -0.3552 1.3865 -0.8195 H 1 UNL111111 0.1371 32 H 8.4597 -1.0447 0.9249 H 1 UNL111111 0.1366 33 H 8.4691 -1.1535 -0.8437 H 1 UNL111111 0.1365 34 H -1.7096 -0.7517 -0.9152 H 1 UNL111111 0.1390 35 H -1.6830 -0.8395 0.8562 H 1 UNL111111 0.1388 36 H 9.8024 1.1015 0.7882 H 1 UNL111111 0.1361 37 H 9.8173 0.9815 -0.9731 H 1 UNL111111 0.1361 38 H -2.8878 1.4894 -0.7796 H 1 UNL111111 0.1398 39 H -2.8819 1.3840 0.9851 H 1 UNL111111 0.1397 40 H 10.9627 -1.1753 0.9233 H 1 UNL111111 0.1362 41 H 11.0445 -1.2231 -0.8350 H 1 UNL111111 0.1365 42 H -4.1958 -0.6942 -0.8968 H 1 UNL111111 0.1514 43 H -4.1975 -0.7840 0.8700 H 1 UNL111111 0.1518 44 H 12.2741 0.9702 0.9577 H 1 UNL111111 0.1335 45 H 12.3375 0.9827 -0.8120 H 1 UNL111111 0.1338 46 H -5.4146 1.5325 -0.8064 H 1 UNL111111 0.1566 47 H -5.4227 1.4519 0.9807 H 1 UNL111111 0.1562 48 H 13.6022 -1.2203 -0.7749 H 1 UNL111111 0.1424 49 H 14.4543 0.0363 0.1257 H 1 UNL111111 0.1403 50 H 13.5551 -1.2144 0.9864 H 1 UNL111111 0.1422 @BOND 1 18 2 1 2 27 6 1 3 29 7 1 4 37 11 1 5 22 4 1 6 34 10 1 7 25 5 1 8 42 14 1 9 21 3 1 10 33 9 1 11 41 13 1 12 31 8 1 13 46 16 1 14 45 15 1 15 38 12 1 16 48 17 1 17 2 4 1 18 2 3 1 19 2 19 1 20 6 4 1 21 6 8 1 22 6 26 1 23 4 23 1 24 7 5 1 25 7 9 1 26 7 28 1 27 3 5 1 28 3 20 1 29 5 24 1 30 11 9 1 31 11 13 1 32 11 36 1 33 10 8 1 34 10 12 1 35 10 35 1 36 9 32 1 37 1 16 1 38 14 16 1 39 14 12 1 40 14 43 1 41 8 30 1 42 13 15 1 43 13 40 1 44 16 47 1 45 12 39 1 46 15 17 1 47 15 44 1 48 17 49 1 49 17 50 1