@MOLECULE (3R)-3,5,5-trimethyloctan-4-one 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9987 -1.0595 -0.3752 C.3 1 UNL11111111 -0.7788 2 C 2.7157 -0.3959 -0.8702 C.3 1 UNL11111111 -0.2479 3 C 1.8684 0.1434 0.2959 C.3 1 UNL11111111 0.0749 4 H 1.8157 -0.6305 1.0963 H 1 UNL11111111 0.1747 5 C 2.4494 1.4329 0.8789 C.3 1 UNL11111111 -0.8860 6 C 0.4815 0.4605 -0.2458 C.2 1 UNL11111111 0.1390 7 O 0.3452 1.2528 -1.1434 O.2 1 UNL11111111 -0.3618 8 C -0.7341 -0.2505 0.3651 C.3 1 UNL11111111 0.4849 9 C -0.5596 -1.7580 0.1532 C.3 1 UNL11111111 -1.0162 10 C -0.7891 0.0901 1.8575 C.3 1 UNL11111111 -0.9067 11 C -1.9929 0.2633 -0.3639 C.3 1 UNL11111111 -0.5043 12 C -3.3020 -0.3532 0.1410 C.3 1 UNL11111111 -0.0939 13 C -4.4858 0.1663 -0.6769 C.3 1 UNL11111111 -0.8364 14 H 4.6227 -0.3584 0.1906 H 1 UNL11111111 0.2344 15 H 3.7865 -1.9139 0.2766 H 1 UNL11111111 0.2323 16 H 4.6009 -1.4274 -1.2143 H 1 UNL11111111 0.2304 17 H 2.9516 0.4300 -1.5714 H 1 UNL11111111 0.1604 18 H 2.1237 -1.1226 -1.4608 H 1 UNL11111111 0.1444 19 H 1.8432 1.8077 1.7107 H 1 UNL11111111 0.2464 20 H 3.4679 1.2780 1.2511 H 1 UNL11111111 0.2569 21 H 2.4923 2.2266 0.1193 H 1 UNL11111111 0.2623 22 H 0.3731 -2.1331 0.5884 H 1 UNL11111111 0.2803 23 H -1.3790 -2.3182 0.6204 H 1 UNL11111111 0.2923 24 H -0.5572 -2.0137 -0.9135 H 1 UNL11111111 0.2830 25 H -0.9135 1.1679 2.0161 H 1 UNL11111111 0.2569 26 H -1.6352 -0.4093 2.3448 H 1 UNL11111111 0.2613 27 H 0.1158 -0.2247 2.3880 H 1 UNL11111111 0.2518 28 H -2.0406 1.3676 -0.2740 H 1 UNL11111111 0.1894 29 H -1.8847 0.0736 -1.4513 H 1 UNL11111111 0.1858 30 H -3.2591 -1.4563 0.0767 H 1 UNL11111111 0.1413 31 H -3.4519 -0.1135 1.2103 H 1 UNL11111111 0.1392 32 H -4.5689 1.2570 -0.6112 H 1 UNL11111111 0.2346 33 H -4.3833 -0.0914 -1.7371 H 1 UNL11111111 0.2403 34 H -5.4309 -0.2589 -0.3232 H 1 UNL11111111 0.2347 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1