@MOLECULE 3-methylheptane 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.9496 0.0841 0.3725 C.3 1 UNL111111111 -0.8569 2 C -2.7077 -0.4906 -0.3100 C.3 1 UNL111111111 -0.1571 3 C -1.4295 0.1389 0.2601 C.3 1 UNL111111111 -0.0977 4 C -0.1881 -0.4376 -0.4316 C.3 1 UNL111111111 -0.8912 5 C 1.1132 0.1462 0.1541 C.3 1 UNL111111111 0.2042 6 C 2.3111 -0.7120 -0.3020 C.3 1 UNL111111111 -0.3012 7 C 3.5702 -0.4113 0.5113 C.3 1 UNL111111111 -0.7628 8 C 1.2956 1.6035 -0.2854 C.3 1 UNL111111111 -0.9983 9 H -3.9348 -0.1005 1.4522 H 1 UNL111111111 0.2534 10 H -4.0228 1.1671 0.2240 H 1 UNL111111111 0.2272 11 H -4.8652 -0.3658 -0.0265 H 1 UNL111111111 0.2445 12 H -2.6810 -1.5888 -0.1816 H 1 UNL111111111 0.1543 13 H -2.7618 -0.3152 -1.4010 H 1 UNL111111111 0.1263 14 H -1.4643 1.2369 0.1354 H 1 UNL111111111 0.1325 15 H -1.3738 -0.0395 1.3494 H 1 UNL111111111 0.1417 16 H -0.1876 -1.5389 -0.3238 H 1 UNL111111111 0.2762 17 H -0.2331 -0.2421 -1.5185 H 1 UNL111111111 0.2721 18 H 1.0513 0.1084 1.2681 H 1 UNL111111111 0.1775 19 H 2.0597 -1.7856 -0.2041 H 1 UNL111111111 0.1762 20 H 2.5037 -0.5456 -1.3777 H 1 UNL111111111 0.1665 21 H 3.9037 0.6225 0.3690 H 1 UNL111111111 0.2210 22 H 3.3997 -0.5585 1.5834 H 1 UNL111111111 0.2325 23 H 4.3971 -1.0661 0.2151 H 1 UNL111111111 0.2298 24 H 2.2078 2.0352 0.1403 H 1 UNL111111111 0.2672 25 H 1.3655 1.6888 -1.3747 H 1 UNL111111111 0.2935 26 H 0.4562 2.2266 0.0413 H 1 UNL111111111 0.2687 @BOND 1 17 4 1 2 13 2 1 3 20 6 1 4 25 8 1 5 4 16 1 6 4 5 1 7 4 3 1 8 2 12 1 9 2 3 1 10 2 1 1 11 6 19 1 12 6 5 1 13 6 7 1 14 8 26 1 15 8 24 1 16 8 5 1 17 11 1 1 18 14 3 1 19 5 18 1 20 23 7 1 21 10 1 1 22 3 15 1 23 21 7 1 24 1 9 1 25 7 22 1