@MOLECULE 1-brom-4-methylpentan 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.1069 -0.0963 0.3609 C.3 1 UNL111111111 -0.0566 2 C 3.3196 -1.4710 -0.2826 C.3 1 UNL111111111 -0.4538 3 C 4.3661 0.7624 0.1848 C.3 1 UNL111111111 -0.4567 4 C 1.8979 0.6276 -0.2633 C.3 1 UNL111111111 -0.2875 5 C 0.5739 -0.0307 0.1522 C.3 1 UNL111111111 -0.2828 6 C -0.5903 0.7503 -0.4317 C.3 1 UNL111111111 -0.2245 7 BR -2.2948 -0.0934 0.0585 Br 1 UNL111111111 -0.1364 8 H 2.9204 -0.2347 1.4537 H 1 UNL111111111 0.1310 9 H 4.2013 -1.9708 0.1335 H 1 UNL111111111 0.1439 10 H 2.4613 -2.1306 -0.1157 H 1 UNL111111111 0.1432 11 H 3.4687 -1.3897 -1.3647 H 1 UNL111111111 0.1454 12 H 4.5839 0.9456 -0.8726 H 1 UNL111111111 0.1452 13 H 4.2593 1.7354 0.6755 H 1 UNL111111111 0.1421 14 H 5.2438 0.2713 0.6193 H 1 UNL111111111 0.1446 15 H 1.9027 1.6890 0.0494 H 1 UNL111111111 0.1392 16 H 1.9920 0.6354 -1.3649 H 1 UNL111111111 0.1416 17 H 0.5557 -1.0848 -0.1917 H 1 UNL111111111 0.1553 18 H 0.5078 -0.0778 1.2576 H 1 UNL111111111 0.1533 19 H -0.6370 1.7817 -0.0510 H 1 UNL111111111 0.1567 20 H -0.5664 0.7760 -1.5317 H 1 UNL111111111 0.1568 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1