@MOLECULE 2-methylhept-2-yne 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.8823 0.6418 -0.0228 C.3 1 UNL111 -0.4385 2 C 2.8272 -0.4639 0.0129 C.3 1 UNL111 -0.2510 3 C 1.4141 0.1293 -0.0096 C.3 1 UNL111 -0.2557 4 C 0.3539 -0.9959 0.0263 C.3 1 UNL111 -0.2403 5 C -0.9549 -0.4491 0.0107 C.1 1 UNL111 -0.1650 6 C -2.1317 0.1014 -0.0021 C.1 1 UNL111 0.0113 7 C -3.3857 -0.7162 -0.0307 C.3 1 UNL111 -0.4316 8 C -2.3146 1.5875 0.0184 C.3 1 UNL111 -0.4317 9 H 4.8952 0.2247 -0.0104 H 1 UNL111 0.1396 10 H 3.7903 1.2548 -0.9264 H 1 UNL111 0.1431 11 H 3.7913 1.3109 0.8401 H 1 UNL111 0.1431 12 H 2.9665 -1.1450 -0.8479 H 1 UNL111 0.1343 13 H 2.9637 -1.0860 0.9179 H 1 UNL111 0.1344 14 H 1.2669 0.8086 0.8500 H 1 UNL111 0.1417 15 H 1.2698 0.7470 -0.9150 H 1 UNL111 0.1418 16 H 0.5090 -1.6781 -0.8436 H 1 UNL111 0.1577 17 H 0.5101 -1.6268 0.9339 H 1 UNL111 0.1576 18 H -3.9829 -0.5493 0.8762 H 1 UNL111 0.1520 19 H -4.0108 -0.4528 -0.8946 H 1 UNL111 0.1515 20 H -3.1778 -1.7927 -0.0926 H 1 UNL111 0.1511 21 H -2.8941 1.9265 -0.8509 H 1 UNL111 0.1519 22 H -2.8524 1.9034 0.9229 H 1 UNL111 0.1523 23 H -1.3566 2.1235 0.0024 H 1 UNL111 0.1504 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 3 6 6 7 1 7 6 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1