@MOLECULE 3,3,7,7-tetramethyl-5-nonanone 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.1373 0.4673 0.0095 C.3 1 UNL111111111 -0.6462 2 C 3.7367 1.0785 0.0004 C.3 1 UNL111111111 -0.3382 3 C 2.5914 0.0290 -0.0026 C.3 1 UNL111111111 0.6692 4 C 2.6641 -0.8277 -1.2717 C.3 1 UNL111111111 -0.9446 5 C 2.6816 -0.8587 1.2435 C.3 1 UNL111111111 -0.9325 6 C 1.2639 0.8322 0.0154 C.3 1 UNL111111111 -1.0237 7 C -0.0002 0.0025 0.0100 C.2 1 UNL111111111 0.7212 8 O -0.0001 -1.2005 0.0036 O.2 1 UNL111111111 -0.2548 9 C -1.2642 0.8322 0.0150 C.3 1 UNL111111111 -1.1319 10 C -2.5915 0.0287 -0.0027 C.3 1 UNL111111111 0.7223 11 C -2.6634 -0.8282 -1.2716 C.3 1 UNL111111111 -0.9493 12 C -2.6811 -0.8590 1.2434 C.3 1 UNL111111111 -0.9260 13 C -3.7369 1.0781 0.0006 C.3 1 UNL111111111 -0.3869 14 C -5.1378 0.4678 0.0095 C.3 1 UNL111111111 -0.6268 15 H 5.3183 -0.1145 0.9202 H 1 UNL111111111 0.2077 16 H 5.2946 -0.1994 -0.8458 H 1 UNL111111111 0.1908 17 H 5.9050 1.2477 -0.0380 H 1 UNL111111111 0.1914 18 H 3.6243 1.7379 0.8817 H 1 UNL111111111 0.1472 19 H 3.6319 1.7322 -0.8863 H 1 UNL111111111 0.1294 20 H 3.5910 -1.4094 -1.3076 H 1 UNL111111111 0.2710 21 H 1.8368 -1.5501 -1.3098 H 1 UNL111111111 0.2517 22 H 2.6172 -0.2184 -2.1779 H 1 UNL111111111 0.2356 23 H 2.6524 -0.2714 2.1649 H 1 UNL111111111 0.2537 24 H 1.8517 -1.5784 1.2781 H 1 UNL111111111 0.2525 25 H 3.6065 -1.4446 1.2498 H 1 UNL111111111 0.2699 26 H 1.2533 1.4868 0.9104 H 1 UNL111111111 0.3067 27 H 1.2452 1.5124 -0.8600 H 1 UNL111111111 0.2895 28 H -1.2537 1.4879 0.9091 H 1 UNL111111111 0.3280 29 H -1.2456 1.5125 -0.8603 H 1 UNL111111111 0.3095 30 H -1.8357 -1.5502 -1.3091 H 1 UNL111111111 0.2523 31 H -3.5900 -1.4104 -1.3079 H 1 UNL111111111 0.2701 32 H -2.6162 -0.2189 -2.1778 H 1 UNL111111111 0.2390 33 H -2.6517 -0.2718 2.1648 H 1 UNL111111111 0.2543 34 H -3.6058 -1.4453 1.2497 H 1 UNL111111111 0.2650 35 H -1.8509 -1.5785 1.2776 H 1 UNL111111111 0.2509 36 H -3.6243 1.7372 0.8822 H 1 UNL111111111 0.1596 37 H -3.6319 1.7320 -0.8859 H 1 UNL111111111 0.1428 38 H -5.9045 1.2492 -0.0374 H 1 UNL111111111 0.1887 39 H -5.2957 -0.1979 -0.8465 H 1 UNL111111111 0.1860 40 H -5.3193 -0.1145 0.9197 H 1 UNL111111111 0.2047 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 4 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 9 28 1 28 9 29 1 29 11 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 12 35 1 35 13 36 1 36 13 37 1 37 14 38 1 38 14 39 1 39 14 40 1