@MOLECULE tert-amyl alcohol 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.1718 -0.0166 0.0653 C.3 1 UNL11111111 -0.4294 2 C -0.9214 -0.0281 -0.8074 C.3 1 UNL11111111 -0.3224 3 C 0.3858 0.0088 0.0126 C.3 1 UNL11111111 0.3569 4 O 1.4649 -0.0877 -0.9122 O.3 1 UNL11111111 -0.5859 5 C 0.5376 1.3089 0.8099 C.3 1 UNL11111111 -0.5123 6 C 0.5707 -1.2263 0.8958 C.3 1 UNL11111111 -0.4730 7 H -3.0797 -0.0566 -0.5484 H 1 UNL11111111 0.1424 8 H -2.2001 -0.8781 0.7427 H 1 UNL11111111 0.1450 9 H -2.2310 0.8902 0.6777 H 1 UNL11111111 0.1425 10 H -0.9414 0.8269 -1.5083 H 1 UNL11111111 0.1374 11 H -0.9099 -0.9336 -1.4468 H 1 UNL11111111 0.1538 12 H -0.1525 1.3400 1.6586 H 1 UNL11111111 0.1559 13 H 1.5564 1.3964 1.2079 H 1 UNL11111111 0.1614 14 H 0.3452 2.1909 0.1925 H 1 UNL11111111 0.1469 15 H -0.1574 -1.2544 1.7097 H 1 UNL11111111 0.1480 16 H 0.4699 -2.1461 0.3065 H 1 UNL11111111 0.1592 17 H 1.5784 -1.2395 1.3315 H 1 UNL11111111 0.1610 18 H 1.5244 0.7010 -1.4763 H 1 UNL11111111 0.3127 @BOND 1 10 2 1 2 18 4 1 3 11 2 1 4 4 3 1 5 2 3 1 6 2 1 1 7 7 1 1 8 3 5 1 9 3 6 1 10 1 9 1 11 1 8 1 12 14 5 1 13 16 6 1 14 5 13 1 15 5 12 1 16 6 17 1 17 6 15 1