@MOLECULE (6S)-4,4,6-trimethylnonan-5-one 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.8149 0.5954 0.7255 C.3 1 UNL111 -0.4406 2 C 3.6523 0.4878 -0.2631 C.3 1 UNL111 -0.2472 3 C 2.3646 0.0929 0.4681 C.3 1 UNL111 -0.2797 4 C 1.1262 -0.0048 -0.4467 C.3 1 UNL111 -0.0085 5 C 0.8008 1.3551 -1.0732 C.3 1 UNL111 -0.4552 6 C 1.3307 -1.0718 -1.5263 C.3 1 UNL111 -0.4547 7 C -0.0676 -0.4195 0.4246 C.2 1 UNL111 0.4397 8 O 0.0580 -0.5636 1.6144 O.2 1 UNL111 -0.4619 9 C -1.4217 -0.6350 -0.2372 C.3 1 UNL111 -0.1951 10 H -1.3672 -0.4263 -1.3307 H 1 UNL111 0.1481 11 C -1.8211 -2.0959 -0.0221 C.3 1 UNL111 -0.4367 12 C -2.4192 0.3378 0.4139 C.3 1 UNL111 -0.2695 13 C -3.7038 0.4644 -0.4132 C.3 1 UNL111 -0.2478 14 C -4.6940 1.4062 0.2718 C.3 1 UNL111 -0.4396 15 H 4.9969 -0.3579 1.2345 H 1 UNL111 0.1447 16 H 5.7423 0.8819 0.2187 H 1 UNL111 0.1382 17 H 4.6147 1.3465 1.4980 H 1 UNL111 0.1447 18 H 3.5171 1.4518 -0.7880 H 1 UNL111 0.1319 19 H 3.8948 -0.2554 -1.0452 H 1 UNL111 0.1315 20 H 2.5117 -0.8768 0.9853 H 1 UNL111 0.1520 21 H 2.1587 0.8183 1.2816 H 1 UNL111 0.1538 22 H 1.6057 1.6824 -1.7421 H 1 UNL111 0.1547 23 H -0.1187 1.3284 -1.6678 H 1 UNL111 0.1466 24 H 0.6804 2.1299 -0.3063 H 1 UNL111 0.1527 25 H 1.5599 -2.0483 -1.0827 H 1 UNL111 0.1516 26 H 0.4485 -1.1917 -2.1643 H 1 UNL111 0.1464 27 H 2.1674 -0.8102 -2.1852 H 1 UNL111 0.1538 28 H -2.8256 -2.2963 -0.4105 H 1 UNL111 0.1476 29 H -1.1268 -2.7809 -0.5211 H 1 UNL111 0.1431 30 H -1.8256 -2.3519 1.0474 H 1 UNL111 0.1640 31 H -2.6529 -0.0008 1.4430 H 1 UNL111 0.1576 32 H -1.9527 1.3350 0.5322 H 1 UNL111 0.1398 33 H -3.4688 0.8358 -1.4283 H 1 UNL111 0.1305 34 H -4.1663 -0.5309 -0.5547 H 1 UNL111 0.1354 35 H -5.6157 1.5069 -0.3112 H 1 UNL111 0.1392 36 H -4.9730 1.0390 1.2663 H 1 UNL111 0.1453 37 H -4.2725 2.4097 0.3983 H 1 UNL111 0.1435 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 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 2 18 1 18 2 19 1 19 3 20 1 20 3 21 1 21 5 22 1 22 5 23 1 23 5 24 1 24 6 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