@MOLECULE 2,2,3-trimethylhexan-3-one 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.6216 0.5562 0.2589 C.3 1 UNL111 -0.4673 2 C 1.4384 -0.3659 -0.0528 C.3 1 UNL111 0.1286 3 C 1.5957 -0.9643 -1.4532 C.3 1 UNL111 -0.4679 4 C 1.3966 -1.4877 0.9927 C.3 1 UNL111 -0.4692 5 C 0.0762 0.4774 0.0211 C.2 1 UNL111 0.1863 6 O 0.0169 0.8378 1.3198 O.2 1 UNL111 -0.2429 7 C 0.1393 1.7386 -0.8613 C.3 1 UNL111 -0.4831 8 C -1.1512 -0.3823 -0.3649 C.3 1 UNL111 -0.3221 9 C -2.4249 0.1764 0.2807 C.3 1 UNL111 -0.2422 10 C -3.6535 -0.6098 -0.1748 C.3 1 UNL111 -0.4398 11 H 2.7611 1.3222 -0.5103 H 1 UNL111 0.1480 12 H 2.4813 1.0725 1.2175 H 1 UNL111 0.1610 13 H 3.5570 -0.0106 0.3248 H 1 UNL111 0.1469 14 H 2.5350 -1.5263 -1.5291 H 1 UNL111 0.1523 15 H 0.7844 -1.6578 -1.6990 H 1 UNL111 0.1495 16 H 1.6180 -0.1917 -2.2293 H 1 UNL111 0.1487 17 H 1.2417 -1.0872 2.0031 H 1 UNL111 0.1621 18 H 0.5908 -2.2026 0.8029 H 1 UNL111 0.1480 19 H 2.3356 -2.0521 1.0025 H 1 UNL111 0.1479 20 H 0.8531 2.4668 -0.4604 H 1 UNL111 0.1586 21 H 0.4244 1.5015 -1.8892 H 1 UNL111 0.1487 22 H -0.8384 2.2337 -0.8920 H 1 UNL111 0.1541 23 H -1.2557 -0.4141 -1.4629 H 1 UNL111 0.1426 24 H -1.0097 -1.4285 -0.0388 H 1 UNL111 0.1455 25 H -2.3320 0.1354 1.3846 H 1 UNL111 0.1481 26 H -2.5450 1.2475 0.0330 H 1 UNL111 0.1349 27 H -4.5659 -0.2213 0.2910 H 1 UNL111 0.1413 28 H -3.7870 -0.5516 -1.2604 H 1 UNL111 0.1400 29 H -3.5729 -1.6690 0.0931 H 1 UNL111 0.1416 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 5 8 1 8 8 9 1 9 9 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 4 19 1 19 7 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 10 29 1