@MOLECULE monobutyl phthalate 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.3397 0.1209 0.1306 C.2 1 UNL11111111 0.5929 2 C 0.9531 -0.6050 0.0475 C.ar 1 UNL11111111 -0.0633 3 C 2.1602 0.0953 0.0018 C.ar 1 UNL11111111 -0.0916 4 C 2.1614 1.5700 -0.0768 C.2 1 UNL11111111 0.6330 5 C 3.3705 -0.5972 -0.0034 C.ar 1 UNL11111111 -0.0909 6 C 3.3692 -1.9919 0.0180 C.ar 1 UNL11111111 -0.1434 7 C 2.1627 -2.6883 0.0395 C.ar 1 UNL11111111 -0.1199 8 C 0.9506 -1.9976 0.0549 C.ar 1 UNL11111111 -0.1205 9 O -0.6632 0.9149 0.9732 O.2 1 UNL11111111 -0.4676 10 O -1.1433 -0.2803 -0.8817 O.3 1 UNL11111111 -0.4124 11 O 1.4211 2.2830 -0.6997 O.2 1 UNL11111111 -0.4709 12 O 3.1870 2.0863 0.6506 O.3 1 UNL11111111 -0.5472 13 C -2.4248 0.3476 -0.9807 C.3 1 UNL11111111 -0.0120 14 C -3.3849 -0.2930 0.0178 C.3 1 UNL11111111 -0.3171 15 C -4.8020 0.2539 -0.1842 C.3 1 UNL11111111 -0.2453 16 C -5.7723 -0.3804 0.8118 C.3 1 UNL11111111 -0.4386 17 H 4.3138 -0.0466 -0.0190 H 1 UNL11111111 0.1737 18 H 4.3136 -2.5350 0.0175 H 1 UNL11111111 0.1572 19 H 2.1633 -3.7781 0.0451 H 1 UNL11111111 0.1563 20 H 0.0067 -2.5428 0.0694 H 1 UNL11111111 0.1696 21 H 3.2036 3.0773 0.6475 H 1 UNL11111111 0.3572 22 H -2.6906 0.1352 -2.0330 H 1 UNL11111111 0.1415 23 H -2.3202 1.4374 -0.8294 H 1 UNL11111111 0.1466 24 H -3.3738 -1.3934 -0.0938 H 1 UNL11111111 0.1471 25 H -3.0407 -0.0909 1.0530 H 1 UNL11111111 0.1635 26 H -5.1439 0.0607 -1.2187 H 1 UNL11111111 0.1327 27 H -4.8048 1.3550 -0.0613 H 1 UNL11111111 0.1398 28 H -5.8177 -1.4684 0.6930 H 1 UNL11111111 0.1414 29 H -6.7885 0.0073 0.6787 H 1 UNL11111111 0.1414 30 H -5.4751 -0.1742 1.8469 H 1 UNL11111111 0.1467 @BOND 1 22 13 1 2 26 15 1 3 13 10 1 4 13 23 1 5 13 14 1 6 10 1 1 7 11 4 2 8 15 27 1 9 15 14 1 10 15 16 1 11 24 14 1 12 4 3 1 13 4 12 1 14 17 5 1 15 5 3 ar 16 5 6 ar 17 3 2 ar 18 18 6 1 19 14 25 1 20 6 7 ar 21 7 19 1 22 7 8 ar 23 2 8 ar 24 2 1 1 25 8 20 1 26 1 9 2 27 21 12 1 28 29 16 1 29 28 16 1 30 16 30 1