@MOLECULE l-hexanoylcarnitine 43 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.4408 1.1727 0.2566 O.3 1 UNL1 -0.5334 2 O 1.1001 2.1721 1.5465 O.2 1 UNL1 -0.4888 3 O 0.5307 -2.0652 -0.5401 O.co2 1 UNL1 -0.7149 4 O -1.4247 -2.4719 0.4462 O.co2 1 UNL1 -0.8112 5 N -2.8422 0.1588 -0.4293 N.4 1 UNL1 0.1086 6 C -2.3688 -0.0159 0.9972 C.3 1 UNL1 -0.2507 7 C -0.8956 0.3446 1.3268 C.3 1 UNL1 0.1817 8 C -4.1660 -0.5595 -0.5410 C.3 1 UNL1 -0.3539 9 C -1.9338 -0.4184 -1.4723 C.3 1 UNL1 -0.3686 10 C -3.0570 1.6183 -0.7157 C.3 1 UNL1 -0.3530 11 C 0.0037 -0.8739 1.4588 C.3 1 UNL1 -0.4947 12 C 1.3740 2.1218 -0.8762 C.3 1 UNL1 -0.3520 13 C 2.0731 0.8272 -1.3226 C.3 1 UNL1 -0.2707 14 C 0.7298 1.8616 0.4487 C.2 1 UNL1 0.6442 15 C 3.3144 0.5277 -0.4726 C.3 1 UNL1 -0.2695 16 C -0.3025 -1.9340 0.3535 C.2 1 UNL1 0.7445 17 C 3.7228 -0.9417 -0.6411 C.3 1 UNL1 -0.2611 18 C 4.8946 -1.2923 0.2737 C.3 1 UNL1 -0.4357 19 H -2.4862 -1.1236 1.2669 H 1 UNL1 0.2630 20 H -3.0453 0.5601 1.6592 H 1 UNL1 0.1454 21 H -0.8702 0.9569 2.2631 H 1 UNL1 0.1424 22 H -4.0171 -1.6463 -0.3401 H 1 UNL1 0.2130 23 H -4.8982 -0.1767 0.1846 H 1 UNL1 0.1636 24 H -4.5873 -0.4644 -1.5533 H 1 UNL1 0.1673 25 H -1.8893 -1.5383 -1.3943 H 1 UNL1 0.2493 26 H -2.2599 -0.1501 -2.4834 H 1 UNL1 0.1511 27 H -0.8772 -0.0992 -1.3378 H 1 UNL1 0.2252 28 H -3.7393 2.0774 0.0162 H 1 UNL1 0.1644 29 H -2.0939 2.1670 -0.6632 H 1 UNL1 0.2031 30 H -3.4739 1.7713 -1.7235 H 1 UNL1 0.1645 31 H -0.1267 -1.3625 2.4386 H 1 UNL1 0.1720 32 H 1.0706 -0.5927 1.3890 H 1 UNL1 0.1828 33 H 0.6299 2.4373 -1.6315 H 1 UNL1 0.1587 34 H 2.1065 2.9510 -0.7855 H 1 UNL1 0.1766 35 H 1.3655 -0.0370 -1.2554 H 1 UNL1 0.1931 36 H 2.3497 0.8957 -2.3896 H 1 UNL1 0.1431 37 H 3.1114 0.7331 0.5966 H 1 UNL1 0.1434 38 H 4.1475 1.1951 -0.7537 H 1 UNL1 0.1286 39 H 3.9796 -1.1504 -1.6946 H 1 UNL1 0.1306 40 H 2.8507 -1.6020 -0.4167 H 1 UNL1 0.1837 41 H 5.7734 -0.6771 0.0580 H 1 UNL1 0.1314 42 H 4.6340 -1.1448 1.3279 H 1 UNL1 0.1415 43 H 5.1844 -2.3424 0.1530 H 1 UNL1 0.1415 @BOND 1 26 9 1 2 36 13 1 3 30 10 1 4 39 17 1 5 33 12 1 6 24 8 1 7 9 25 1 8 9 27 1 9 9 5 1 10 13 35 1 11 13 12 1 12 13 15 1 13 12 34 1 14 12 14 1 15 38 15 1 16 10 29 1 17 10 5 1 18 10 28 1 19 17 15 1 20 17 40 1 21 17 18 1 22 8 5 1 23 8 22 1 24 8 23 1 25 3 16 ar 26 15 37 1 27 5 6 1 28 41 18 1 29 43 18 1 30 1 14 1 31 1 7 1 32 18 42 1 33 16 4 ar 34 16 11 1 35 14 2 2 36 6 19 1 37 6 7 1 38 6 20 1 39 7 11 1 40 7 21 1 41 32 11 1 42 11 31 1