@MOLECULE butyl stearate 68 67 0 0 0 SMALL USER_CHARGES @ATOM 1 O -8.3474 -0.2453 0.0029 O.3 1 UNL111111111 -0.4490 2 O -7.2673 1.7208 -0.0018 O.2 1 UNL111111111 -0.5122 3 C 4.0792 -0.4691 0.0014 C.3 1 UNL111111111 -0.2726 4 C 2.8157 0.4019 0.0008 C.3 1 UNL111111111 -0.2723 5 C 5.3394 0.4070 0.0009 C.3 1 UNL111111111 -0.2724 6 C 1.5497 -0.4646 0.0001 C.3 1 UNL111111111 -0.2733 7 C 6.6033 -0.4621 0.0007 C.3 1 UNL111111111 -0.2729 8 C 0.2922 0.4144 0.0006 C.3 1 UNL111111111 -0.2727 9 C 7.8630 0.4133 -0.0000 C.3 1 UNL111111111 -0.2716 10 C -0.9760 -0.4474 -0.0004 C.3 1 UNL111111111 -0.2760 11 C 9.1269 -0.4560 -0.0004 C.3 1 UNL111111111 -0.2723 12 C -2.2281 0.4374 0.0018 C.3 1 UNL111111111 -0.2698 13 C 10.3867 0.4191 -0.0009 C.3 1 UNL111111111 -0.2746 14 C -3.4994 -0.4215 0.0004 C.3 1 UNL111111111 -0.2703 15 C 11.6506 -0.4499 -0.0013 C.3 1 UNL111111111 -0.2723 16 C -4.7443 0.4711 0.0054 C.3 1 UNL111111111 -0.2550 17 C 12.9120 0.4240 -0.0014 C.3 1 UNL111111111 -0.2510 18 C -6.0208 -0.3737 0.0020 C.3 1 UNL111111111 -0.3507 19 C 14.1735 -0.4394 -0.0014 C.3 1 UNL111111111 -0.4399 20 C -7.2254 0.5182 0.0007 C.2 1 UNL111111111 0.6094 21 C -9.5974 0.4587 -0.0029 C.3 1 UNL111111111 -0.0101 22 C -10.6440 -0.6535 -0.0003 C.3 1 UNL111111111 -0.2998 23 C -12.0524 -0.0503 -0.0043 C.3 1 UNL111111111 -0.2458 24 C -13.1113 -1.1524 -0.0017 C.3 1 UNL111111111 -0.4372 25 H 4.0814 -1.1350 -0.8811 H 1 UNL111111111 0.1362 26 H 4.0816 -1.1345 0.8844 H 1 UNL111111111 0.1363 27 H 2.8180 1.0672 -0.8818 H 1 UNL111111111 0.1366 28 H 2.8171 1.0677 0.8839 H 1 UNL111111111 0.1367 29 H 5.3375 1.0728 -0.8821 H 1 UNL111111111 0.1365 30 H 5.3381 1.0732 0.8836 H 1 UNL111111111 0.1365 31 H 1.5456 -1.1291 -0.8831 H 1 UNL111111111 0.1362 32 H 1.5453 -1.1308 0.8822 H 1 UNL111111111 0.1362 33 H 6.6048 -1.1284 -0.8820 H 1 UNL111111111 0.1364 34 H 6.6053 -1.1280 0.8833 H 1 UNL111111111 0.1363 35 H 0.2957 1.0816 -0.8817 H 1 UNL111111111 0.1373 36 H 0.2954 1.0801 0.8841 H 1 UNL111111111 0.1373 37 H 7.8611 1.0791 -0.8831 H 1 UNL111111111 0.1364 38 H 7.8618 1.0794 0.8828 H 1 UNL111111111 0.1364 39 H -0.9825 -1.1126 -0.8844 H 1 UNL111111111 0.1359 40 H -0.9819 -1.1161 0.8809 H 1 UNL111111111 0.1359 41 H 9.1283 -1.1221 -0.8832 H 1 UNL111111111 0.1364 42 H 9.1290 -1.1220 0.8825 H 1 UNL111111111 0.1364 43 H -2.2208 1.1067 -0.8798 H 1 UNL111111111 0.1390 44 H -2.2202 1.1032 0.8860 H 1 UNL111111111 0.1391 45 H 10.3848 1.0850 -0.8840 H 1 UNL111111111 0.1363 46 H 10.3855 1.0853 0.8818 H 1 UNL111111111 0.1363 47 H -3.5062 -1.0840 -0.8854 H 1 UNL111111111 0.1369 48 H -3.5028 -1.0910 0.8811 H 1 UNL111111111 0.1370 49 H 11.6530 -1.1162 -0.8837 H 1 UNL111111111 0.1364 50 H 11.6533 -1.1165 0.8810 H 1 UNL111111111 0.1364 51 H -4.7357 1.1484 -0.8725 H 1 UNL111111111 0.1534 52 H -4.7336 1.1417 0.8874 H 1 UNL111111111 0.1532 53 H 12.9101 1.0906 -0.8845 H 1 UNL111111111 0.1335 54 H 12.9103 1.0906 0.8816 H 1 UNL111111111 0.1335 55 H -6.0503 -1.0448 -0.8827 H 1 UNL111111111 0.1771 56 H -6.0520 -1.0502 0.8826 H 1 UNL111111111 0.1773 57 H 15.0780 0.1787 -0.0014 H 1 UNL111111111 0.1399 58 H 14.2162 -1.0858 -0.8851 H 1 UNL111111111 0.1422 59 H 14.2166 -1.0862 0.8822 H 1 UNL111111111 0.1422 60 H -9.6414 1.0909 -0.9064 H 1 UNL111111111 0.1346 61 H -9.6443 1.0980 0.8956 H 1 UNL111111111 0.1347 62 H -10.4987 -1.3124 -0.8782 H 1 UNL111111111 0.1528 63 H -10.5010 -1.3063 0.8826 H 1 UNL111111111 0.1529 64 H -12.1895 0.6056 0.8772 H 1 UNL111111111 0.1372 65 H -12.1872 0.5991 -0.8909 H 1 UNL111111111 0.1372 66 H -14.1230 -0.7312 -0.0033 H 1 UNL111111111 0.1420 67 H -13.0226 -1.7971 -0.8834 H 1 UNL111111111 0.1437 68 H -13.0233 -1.7923 0.8837 H 1 UNL111111111 0.1437 @BOND 1 60 21 1 2 65 23 1 3 47 14 1 4 58 19 1 5 53 17 1 6 39 10 1 7 45 13 1 8 49 15 1 9 67 24 1 10 41 11 1 11 37 9 1 12 31 6 1 13 55 18 1 14 29 5 1 15 27 4 1 16 33 7 1 17 35 8 1 18 25 3 1 19 43 12 1 20 62 22 1 21 51 16 1 22 23 24 1 23 23 22 1 24 23 64 1 25 66 24 1 26 21 22 1 27 21 1 1 28 21 61 1 29 2 20 2 30 24 68 1 31 17 19 1 32 17 15 1 33 17 54 1 34 19 57 1 35 19 59 1 36 15 13 1 37 15 50 1 38 13 11 1 39 13 46 1 40 11 9 1 41 11 42 1 42 10 8 1 43 10 12 1 44 10 40 1 45 22 63 1 46 9 7 1 47 9 38 1 48 6 8 1 49 6 4 1 50 6 32 1 51 14 12 1 52 14 16 1 53 14 48 1 54 20 18 1 55 20 1 1 56 8 36 1 57 7 5 1 58 7 34 1 59 5 3 1 60 5 30 1 61 4 3 1 62 4 28 1 63 3 26 1 64 12 44 1 65 18 16 1 66 18 56 1 67 16 52 1