@MOLECULE 2,2,4-trimethyl-3-hexanone 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.2633 1.0195 -0.0368 C.3 1 UNL111111111 -0.4365 2 C 2.0626 0.3869 0.6629 C.3 1 UNL111111111 -0.2474 3 C 1.0463 -0.1721 -0.3487 C.3 1 UNL111111111 -0.1958 4 H 0.9145 0.5615 -1.1774 H 1 UNL111111111 0.1489 5 C 1.4996 -1.5131 -0.9290 C.3 1 UNL111111111 -0.4359 6 C -0.2681 -0.4017 0.3839 C.2 1 UNL111111111 0.4376 7 O -0.3074 -1.1029 1.3627 O.2 1 UNL111111111 -0.4577 8 C -1.5323 0.2827 -0.1449 C.3 1 UNL111111111 0.0110 9 C -2.7231 -0.1263 0.7284 C.3 1 UNL111111111 -0.4445 10 C -1.3326 1.8010 -0.0733 C.3 1 UNL111111111 -0.4563 11 C -1.7739 -0.1662 -1.5901 C.3 1 UNL111111111 -0.4556 12 H 3.7868 0.2959 -0.6718 H 1 UNL111111111 0.1440 13 H 2.9646 1.8611 -0.6712 H 1 UNL111111111 0.1397 14 H 3.9890 1.3986 0.6923 H 1 UNL111111111 0.1432 15 H 2.3924 -0.4231 1.3444 H 1 UNL111111111 0.1546 16 H 1.5727 1.1360 1.3156 H 1 UNL111111111 0.1371 17 H 0.7826 -1.8985 -1.6622 H 1 UNL111111111 0.1419 18 H 2.4704 -1.4213 -1.4285 H 1 UNL111111111 0.1489 19 H 1.6047 -2.2709 -0.1395 H 1 UNL111111111 0.1625 20 H -2.5587 0.1483 1.7786 H 1 UNL111111111 0.1577 21 H -3.6507 0.3475 0.3953 H 1 UNL111111111 0.1427 22 H -2.8717 -1.2137 0.7136 H 1 UNL111111111 0.1563 23 H -0.4990 2.1401 -0.6970 H 1 UNL111111111 0.1458 24 H -2.2301 2.3289 -0.4171 H 1 UNL111111111 0.1545 25 H -1.1351 2.1306 0.9537 H 1 UNL111111111 0.1522 26 H -1.8510 -1.2577 -1.6622 H 1 UNL111111111 0.1514 27 H -2.7112 0.2512 -1.9773 H 1 UNL111111111 0.1539 28 H -0.9731 0.1576 -2.2628 H 1 UNL111111111 0.1459 @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 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1