@MOLECULE (6S)-2,2,6-trimethylnonan-5-one 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.3949 -0.5562 -1.6465 C.3 1 UNL11111111 -0.4657 2 C -3.3286 -0.0956 -0.1822 C.3 1 UNL11111111 0.1281 3 C -3.6052 1.4140 -0.1007 C.3 1 UNL11111111 -0.4660 4 C -4.4074 -0.8442 0.6243 C.3 1 UNL11111111 -0.4691 5 C -1.9547 -0.4289 0.4394 C.3 1 UNL11111111 -0.2782 6 C -0.7704 0.2093 -0.2907 C.3 1 UNL11111111 -0.3839 7 C 0.5267 -0.1232 0.4036 C.2 1 UNL11111111 0.4628 8 O 0.5778 -0.8736 1.3441 O.2 1 UNL11111111 -0.4565 9 C 1.7780 0.5478 -0.1479 C.3 1 UNL11111111 -0.2011 10 H 1.6665 0.7149 -1.2450 H 1 UNL11111111 0.1484 11 C 1.9231 1.8966 0.5604 C.3 1 UNL11111111 -0.4369 12 C 2.9889 -0.3641 0.1019 C.3 1 UNL11111111 -0.2676 13 C 4.2212 0.0915 -0.6879 C.3 1 UNL11111111 -0.2505 14 C 5.3912 -0.8652 -0.4555 C.3 1 UNL11111111 -0.4395 15 H -2.7205 0.0224 -2.2846 H 1 UNL11111111 0.1406 16 H -3.1243 -1.6128 -1.7442 H 1 UNL11111111 0.1461 17 H -4.4053 -0.4373 -2.0521 H 1 UNL11111111 0.1430 18 H -4.6132 1.6514 -0.4565 H 1 UNL11111111 0.1434 19 H -3.5260 1.7771 0.9295 H 1 UNL11111111 0.1458 20 H -2.9019 1.9882 -0.7105 H 1 UNL11111111 0.1399 21 H -4.2588 -1.9282 0.5816 H 1 UNL11111111 0.1462 22 H -4.3935 -0.5495 1.6786 H 1 UNL11111111 0.1462 23 H -5.4097 -0.6347 0.2380 H 1 UNL11111111 0.1435 24 H -1.9444 -0.1144 1.5025 H 1 UNL11111111 0.1515 25 H -1.8151 -1.5285 0.4686 H 1 UNL11111111 0.1532 26 H -0.7290 -0.1459 -1.3402 H 1 UNL11111111 0.1656 27 H -0.8959 1.3085 -0.3488 H 1 UNL11111111 0.1643 28 H 2.8231 2.4244 0.2230 H 1 UNL11111111 0.1510 29 H 1.0661 2.5517 0.3703 H 1 UNL11111111 0.1427 30 H 2.0120 1.7693 1.6477 H 1 UNL11111111 0.1578 31 H 3.2148 -0.4017 1.1860 H 1 UNL11111111 0.1557 32 H 2.7325 -1.4069 -0.1715 H 1 UNL11111111 0.1462 33 H 3.9853 0.1432 -1.7673 H 1 UNL11111111 0.1309 34 H 4.5088 1.1174 -0.3899 H 1 UNL11111111 0.1331 35 H 5.1440 -1.8849 -0.7726 H 1 UNL11111111 0.1444 36 H 6.2793 -0.5525 -1.0149 H 1 UNL11111111 0.1391 37 H 5.6669 -0.9091 0.6045 H 1 UNL11111111 0.1452 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 9 11 1 11 9 12 1 12 12 13 1 13 13 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 11 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 14 37 1