@MOLECULE 2,2,6,6-tetramethyloctan-4-one 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.0910 0.7262 -1.2544 C.3 1 UNL11111111 -0.9834 2 C -2.9770 -0.1482 0.0007 C.3 1 UNL11111111 0.7626 3 C -3.0960 0.7180 1.2613 C.3 1 UNL11111111 -0.9668 4 C -4.1171 -1.1865 -0.0051 C.3 1 UNL11111111 -1.0703 5 C -1.6365 -0.9198 0.0011 C.3 1 UNL11111111 -0.8743 6 C -0.3964 -0.0547 0.0024 C.2 1 UNL11111111 0.6819 7 O -0.4345 1.1478 0.0015 O.2 1 UNL11111111 -0.3013 8 C 0.8927 -0.8442 0.0055 C.3 1 UNL11111111 -1.1668 9 C 2.1959 -0.0017 -0.0029 C.3 1 UNL11111111 0.8068 10 C 2.2470 0.8662 -1.2653 C.3 1 UNL11111111 -0.9529 11 C 2.2566 0.8801 1.2493 C.3 1 UNL11111111 -0.9433 12 C 3.3708 -1.0182 -0.0029 C.3 1 UNL11111111 -0.3694 13 C 4.7534 -0.3679 0.0092 C.3 1 UNL11111111 -0.6869 14 H -2.3295 1.5189 -1.2544 H 1 UNL11111111 0.2640 15 H -2.9609 0.1428 -2.1696 H 1 UNL11111111 0.2563 16 H -4.0667 1.2190 -1.3084 H 1 UNL11111111 0.2687 17 H -4.0636 1.2277 1.3029 H 1 UNL11111111 0.2650 18 H -2.9913 0.1246 2.1734 H 1 UNL11111111 0.2519 19 H -2.3216 1.4976 1.2801 H 1 UNL11111111 0.2587 20 H -4.0833 -1.8155 -0.8996 H 1 UNL11111111 0.2774 21 H -4.0703 -1.8410 0.8699 H 1 UNL11111111 0.2768 22 H -5.0952 -0.6937 0.0090 H 1 UNL11111111 0.2923 23 H -1.6075 -1.5894 0.8843 H 1 UNL11111111 0.2850 24 H -1.6063 -1.5875 -0.8835 H 1 UNL11111111 0.2855 25 H 0.8994 -1.5062 0.8949 H 1 UNL11111111 0.3253 26 H 0.8971 -1.5189 -0.8743 H 1 UNL11111111 0.3257 27 H 1.3989 1.5642 -1.3005 H 1 UNL11111111 0.2517 28 H 3.1561 1.4757 -1.2944 H 1 UNL11111111 0.2571 29 H 2.2209 0.2622 -2.1761 H 1 UNL11111111 0.2500 30 H 2.2450 0.2865 2.1670 H 1 UNL11111111 0.2475 31 H 3.1622 1.4956 1.2604 H 1 UNL11111111 0.2544 32 H 1.4050 1.5741 1.2867 H 1 UNL11111111 0.2487 33 H 3.2763 -1.6830 0.8766 H 1 UNL11111111 0.1535 34 H 3.2850 -1.6714 -0.8920 H 1 UNL11111111 0.1532 35 H 4.9000 0.2891 -0.8554 H 1 UNL11111111 0.2013 36 H 4.9086 0.2337 0.9115 H 1 UNL11111111 0.2018 37 H 5.5434 -1.1267 -0.0187 H 1 UNL11111111 0.2124 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 9 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 8 25 1 25 8 26 1 26 10 27 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 13 37 1