@MOLECULE 2-methylheptan-4-on 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.3570 -1.4786 -0.7523 O.2 1 UNL1111111111 -0.4619 2 C 2.1388 0.0382 -0.2264 C.3 1 UNL1111111111 -0.0353 3 C 1.0781 -0.4057 0.8001 C.3 1 UNL1111111111 -0.4105 4 C -0.2414 -0.6370 0.1026 C.2 1 UNL1111111111 0.4817 5 C -1.3920 0.2389 0.5287 C.3 1 UNL1111111111 -0.3880 6 C 1.8035 1.4256 -0.7844 C.3 1 UNL1111111111 -0.4610 7 C 3.5212 0.0533 0.4349 C.3 1 UNL1111111111 -0.4568 8 C -2.6746 -0.1264 -0.2247 C.3 1 UNL1111111111 -0.2279 9 C -3.8284 0.7879 0.1787 C.3 1 UNL1111111111 -0.4426 10 H 2.1462 -0.7000 -1.0687 H 1 UNL1111111111 0.1503 11 H 1.3990 -1.3532 1.2810 H 1 UNL1111111111 0.1716 12 H 0.9962 0.3355 1.6133 H 1 UNL1111111111 0.1555 13 H -1.1311 1.3019 0.3489 H 1 UNL1111111111 0.1657 14 H -1.5498 0.1522 1.6217 H 1 UNL1111111111 0.1631 15 H 2.5596 1.7518 -1.5080 H 1 UNL1111111111 0.1485 16 H 0.8391 1.4256 -1.3047 H 1 UNL1111111111 0.1459 17 H 1.7597 2.1814 0.0061 H 1 UNL1111111111 0.1434 18 H 3.5540 0.7402 1.2870 H 1 UNL1111111111 0.1439 19 H 3.8031 -0.9413 0.7974 H 1 UNL1111111111 0.1447 20 H 4.2942 0.3728 -0.2731 H 1 UNL1111111111 0.1466 21 H -2.9342 -1.1867 -0.0334 H 1 UNL1111111111 0.1475 22 H -2.4977 -0.0686 -1.3178 H 1 UNL1111111111 0.1494 23 H -4.0466 0.7151 1.2497 H 1 UNL1111111111 0.1410 24 H -4.7463 0.5250 -0.3604 H 1 UNL1111111111 0.1443 25 H -3.6089 1.8378 -0.0444 H 1 UNL1111111111 0.1412 @BOND 1 15 6 1 2 22 8 1 3 16 6 1 4 10 2 1 5 6 2 1 6 6 17 1 7 1 4 2 8 24 9 1 9 20 7 1 10 2 7 1 11 2 3 1 12 8 21 1 13 8 9 1 14 8 5 1 15 25 9 1 16 4 5 1 17 4 3 1 18 9 23 1 19 13 5 1 20 7 19 1 21 7 18 1 22 5 14 1 23 3 11 1 24 3 12 1