@MOLECULE amyl isovalerate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.7558 0.0446 0.0957 C.3 1 UNL111111111 0.3981 2 C 3.8843 -0.7038 -1.2342 C.3 1 UNL111111111 -0.9384 3 C 4.8687 1.0882 0.2333 C.3 1 UNL111111111 -1.0490 4 C 2.3854 0.7403 0.1940 C.3 1 UNL111111111 -0.7631 5 C 1.2891 -0.2687 0.3428 C.2 1 UNL111111111 0.4069 6 O 1.3588 -1.4002 0.7478 O.2 1 UNL111111111 -0.3298 7 O 0.1140 0.2902 -0.0428 O.3 1 UNL111111111 -0.2004 8 C -1.0562 -0.5324 0.0557 C.3 1 UNL111111111 -0.3103 9 C -2.2139 0.4580 -0.0615 C.3 1 UNL111111111 -0.4032 10 C -3.5495 -0.2910 -0.0526 C.3 1 UNL111111111 -0.2654 11 C -4.7229 0.6963 -0.1144 C.3 1 UNL111111111 -0.2377 12 C -6.0594 -0.0455 -0.1220 C.3 1 UNL111111111 -0.7288 13 H 3.8417 -0.6947 0.9332 H 1 UNL111111111 0.1368 14 H 4.8558 -1.2043 -1.3140 H 1 UNL111111111 0.2596 15 H 3.1135 -1.4804 -1.3257 H 1 UNL111111111 0.2654 16 H 3.7869 -0.0326 -2.0932 H 1 UNL111111111 0.2638 17 H 4.8243 1.8346 -0.5669 H 1 UNL111111111 0.2807 18 H 4.8095 1.6201 1.1889 H 1 UNL111111111 0.2793 19 H 5.8569 0.6162 0.1840 H 1 UNL111111111 0.2935 20 H 2.3602 1.4287 1.0660 H 1 UNL111111111 0.2890 21 H 2.2085 1.3855 -0.6920 H 1 UNL111111111 0.2852 22 H -1.0214 -1.2585 -0.7739 H 1 UNL111111111 0.1805 23 H -1.0515 -1.0730 1.0187 H 1 UNL111111111 0.2030 24 H -2.1691 1.1890 0.7688 H 1 UNL111111111 0.1902 25 H -2.1064 1.0567 -0.9871 H 1 UNL111111111 0.1859 26 H -3.6017 -0.9915 -0.9076 H 1 UNL111111111 0.1744 27 H -3.6333 -0.9151 0.8574 H 1 UNL111111111 0.1929 28 H -4.6805 1.3889 0.7476 H 1 UNL111111111 0.1563 29 H -4.6379 1.3311 -1.0167 H 1 UNL111111111 0.1332 30 H -6.9015 0.6547 -0.1470 H 1 UNL111111111 0.2105 31 H -6.1505 -0.6993 -0.9965 H 1 UNL111111111 0.2121 32 H -6.1781 -0.6698 0.7706 H 1 UNL111111111 0.2291 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1