@MOLECULE (s)-(+)-ibuprofen 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.5007 0.8649 0.4361 O.3 1 UNL11111111 -0.5710 2 O -2.5150 1.8375 0.2524 O.2 1 UNL11111111 -0.4935 3 C 3.7939 0.4430 0.3889 C.3 1 UNL11111111 -0.0431 4 C 3.1102 -0.7664 -0.2898 C.3 1 UNL11111111 -0.3124 5 C 1.6197 -0.7196 -0.1608 C.ar 1 UNL11111111 0.0315 6 C -1.1770 -0.6467 0.0542 C.ar 1 UNL11111111 -0.0306 7 C -2.6740 -0.6131 0.1951 C.3 1 UNL11111111 -0.1622 8 C 3.3429 1.7694 -0.2304 C.3 1 UNL11111111 -0.4569 9 C 5.3154 0.2925 0.2499 C.3 1 UNL11111111 -0.4582 10 C 0.9794 -1.3082 0.9337 C.ar 1 UNL11111111 -0.1805 11 C 0.8498 -0.0979 -1.1470 C.ar 1 UNL11111111 -0.1779 12 C -0.4083 -1.2711 1.0387 C.ar 1 UNL11111111 -0.1468 13 C -0.5372 -0.0559 -1.0377 C.ar 1 UNL11111111 -0.1230 14 C -3.3697 -1.3166 -0.9741 C.3 1 UNL11111111 -0.4271 15 C -3.1474 0.8177 0.2834 C.2 1 UNL11111111 0.6307 16 H 3.5224 0.4417 1.4706 H 1 UNL11111111 0.1330 17 H 3.4989 -1.7046 0.1574 H 1 UNL11111111 0.1471 18 H 3.4079 -0.8061 -1.3578 H 1 UNL11111111 0.1512 19 H -2.9834 -1.1300 1.1468 H 1 UNL11111111 0.1781 20 H 3.9059 2.6132 0.1829 H 1 UNL11111111 0.1444 21 H 3.4807 1.7761 -1.3159 H 1 UNL11111111 0.1433 22 H 2.2814 1.9584 -0.0331 H 1 UNL11111111 0.1557 23 H 5.6694 -0.6426 0.6960 H 1 UNL11111111 0.1404 24 H 5.6234 0.2974 -0.8019 H 1 UNL11111111 0.1448 25 H 5.8398 1.1138 0.7473 H 1 UNL11111111 0.1446 26 H 1.5666 -1.7970 1.7063 H 1 UNL11111111 0.1516 27 H 1.3389 0.3670 -2.0041 H 1 UNL11111111 0.1551 28 H -0.8896 -1.7322 1.8998 H 1 UNL11111111 0.1484 29 H -1.1227 0.4548 -1.8020 H 1 UNL11111111 0.1557 30 H -3.2239 -0.7811 -1.9210 H 1 UNL11111111 0.1535 31 H -2.9732 -2.3307 -1.1121 H 1 UNL11111111 0.1572 32 H -4.4528 -1.3974 -0.8031 H 1 UNL11111111 0.1629 33 H -4.8535 1.7866 0.5102 H 1 UNL11111111 0.3543 @BOND 1 27 11 1 2 30 14 1 3 29 13 1 4 18 4 1 5 21 8 1 6 11 13 ar 7 11 5 ar 8 31 14 1 9 13 6 ar 10 14 32 1 11 14 7 1 12 24 9 1 13 4 5 1 14 4 17 1 15 4 3 1 16 8 22 1 17 8 20 1 18 8 3 1 19 5 10 ar 20 6 7 1 21 6 12 ar 22 7 15 1 23 7 19 1 24 9 3 1 25 9 23 1 26 9 25 1 27 2 15 2 28 15 1 1 29 3 16 1 30 1 33 1 31 10 12 ar 32 10 26 1 33 12 28 1