@MOLECULE 6-methyl-3-heptanone 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9369 0.0620 0.1127 C.3 1 UNL111111111 -0.4162 2 C 2.6462 0.7765 -0.2726 C.3 1 UNL111111111 -0.3668 3 C 1.4445 -0.1095 -0.0340 C.2 1 UNL111111111 0.4745 4 O 1.5492 -1.2358 0.3780 O.2 1 UNL111111111 -0.4503 5 C 0.1032 0.5093 -0.3475 C.3 1 UNL111111111 -0.3919 6 C -1.0356 -0.4524 0.0022 C.3 1 UNL111111111 -0.2661 7 C -2.4173 0.1362 -0.3336 C.3 1 UNL111111111 -0.0606 8 C -3.4839 -0.9549 -0.1682 C.3 1 UNL111111111 -0.4563 9 C -2.7517 1.3282 0.5715 C.3 1 UNL111111111 -0.4540 10 H 4.8167 0.6877 -0.0662 H 1 UNL111111111 0.1390 11 H 3.9324 -0.2229 1.1736 H 1 UNL111111111 0.1555 12 H 4.0607 -0.8697 -0.4560 H 1 UNL111111111 0.1566 13 H 2.5410 1.7156 0.3061 H 1 UNL111111111 0.1596 14 H 2.6787 1.0812 -1.3378 H 1 UNL111111111 0.1602 15 H -0.0126 1.4589 0.2113 H 1 UNL111111111 0.1639 16 H 0.0586 0.7835 -1.4199 H 1 UNL111111111 0.1628 17 H -0.8904 -1.4085 -0.5408 H 1 UNL111111111 0.1524 18 H -0.9843 -0.7254 1.0741 H 1 UNL111111111 0.1521 19 H -2.4174 0.4785 -1.3960 H 1 UNL111111111 0.1263 20 H -3.5204 -1.3257 0.8622 H 1 UNL111111111 0.1476 21 H -4.4811 -0.5778 -0.4175 H 1 UNL111111111 0.1417 22 H -3.2839 -1.8116 -0.8205 H 1 UNL111111111 0.1441 23 H -2.6655 1.0622 1.6306 H 1 UNL111111111 0.1470 24 H -2.0860 2.1766 0.3860 H 1 UNL111111111 0.1372 25 H -3.7768 1.6761 0.4046 H 1 UNL111111111 0.1416 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1