@MOLECULE dibutyl phthalate 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9322 -1.2321 0.6556 C.2 1 UNL1111111 0.6040 2 C 2.1398 -0.6191 0.0510 C.ar 1 UNL1111111 -0.0703 3 C 2.2750 0.7690 0.0001 C.ar 1 UNL1111111 -0.0830 4 C 1.2128 1.6749 0.4989 C.2 1 UNL1111111 0.6050 5 C 3.4338 1.3413 -0.5233 C.ar 1 UNL1111111 -0.1059 6 C 4.4481 0.5184 -1.0105 C.ar 1 UNL1111111 -0.1333 7 C 4.3062 -0.8676 -0.9751 C.ar 1 UNL1111111 -0.1283 8 C 3.1511 -1.4407 -0.4438 C.ar 1 UNL1111111 -0.1141 9 O 0.4367 -0.9680 1.7193 O.2 1 UNL1111111 -0.4788 10 O 0.4679 -2.2088 -0.1633 O.3 1 UNL1111111 -0.4213 11 O 1.3688 2.6985 1.1119 O.2 1 UNL1111111 -0.4831 12 O 0.0062 1.1999 0.1174 O.3 1 UNL1111111 -0.4252 13 C -0.7652 -2.8312 0.2072 C.3 1 UNL1111111 -0.0104 14 C -1.9184 -1.9265 -0.2194 C.3 1 UNL1111111 -0.3173 15 C -3.2658 -2.5770 0.1044 C.3 1 UNL1111111 -0.2462 16 C -4.4180 -1.6830 -0.3541 C.3 1 UNL1111111 -0.4401 17 C -1.1607 1.8554 0.6337 C.3 1 UNL1111111 -0.0183 18 C -2.1557 1.8448 -0.5249 C.3 1 UNL1111111 -0.3051 19 C -3.5516 2.2289 -0.0240 C.3 1 UNL1111111 -0.2452 20 C -4.5706 2.1572 -1.1608 C.3 1 UNL1111111 -0.4390 21 H 3.5432 2.4280 -0.5428 H 1 UNL1111111 0.1736 22 H 5.3551 0.9625 -1.4198 H 1 UNL1111111 0.1566 23 H 5.0984 -1.5071 -1.3627 H 1 UNL1111111 0.1556 24 H 3.0350 -2.5254 -0.4183 H 1 UNL1111111 0.1694 25 H -0.7725 -3.0456 1.2904 H 1 UNL1111111 0.1413 26 H -0.7215 -3.7737 -0.3680 H 1 UNL1111111 0.1376 27 H -1.8300 -0.9467 0.2966 H 1 UNL1111111 0.1659 28 H -1.8424 -1.7012 -1.3003 H 1 UNL1111111 0.1515 29 H -3.3451 -2.7634 1.1932 H 1 UNL1111111 0.1381 30 H -3.3412 -3.5676 -0.3827 H 1 UNL1111111 0.1329 31 H -4.3721 -0.6957 0.1219 H 1 UNL1111111 0.1477 32 H -5.3886 -2.1242 -0.1029 H 1 UNL1111111 0.1412 33 H -4.3973 -1.5265 -1.4383 H 1 UNL1111111 0.1419 34 H -0.9253 2.8765 0.9827 H 1 UNL1111111 0.1507 35 H -1.4815 1.2333 1.4902 H 1 UNL1111111 0.1423 36 H -1.8220 2.5350 -1.3226 H 1 UNL1111111 0.1523 37 H -2.1750 0.8422 -0.9978 H 1 UNL1111111 0.1552 38 H -3.5349 3.2500 0.4039 H 1 UNL1111111 0.1385 39 H -3.8606 1.5589 0.8017 H 1 UNL1111111 0.1353 40 H -5.5724 2.4350 -0.8152 H 1 UNL1111111 0.1407 41 H -4.3064 2.8358 -1.9800 H 1 UNL1111111 0.1449 42 H -4.6358 1.1467 -1.5803 H 1 UNL1111111 0.1427 @BOND 1 41 20 1 2 42 20 1 3 33 16 1 4 22 6 1 5 23 7 1 6 36 18 1 7 28 14 1 8 20 40 1 9 20 19 1 10 6 7 ar 11 6 5 ar 12 37 18 1 13 7 8 ar 14 21 5 1 15 18 19 1 16 18 17 1 17 5 3 ar 18 8 24 1 19 8 2 ar 20 30 15 1 21 26 13 1 22 16 32 1 23 16 15 1 24 16 31 1 25 14 15 1 26 14 13 1 27 14 27 1 28 10 13 1 29 10 1 1 30 19 38 1 31 19 39 1 32 3 2 ar 33 3 4 1 34 2 1 1 35 15 29 1 36 12 4 1 37 12 17 1 38 13 25 1 39 4 11 2 40 17 34 1 41 17 35 1 42 1 9 2