@MOLECULE (s)-(-)-rosmarinic acid 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3744 -1.5205 0.3928 O.3 1 UNL11111111 -0.4184 2 O 4.3032 -3.4962 0.1258 O.3 1 UNL11111111 -0.5762 3 O 1.0748 3.3394 0.5088 O.3 1 UNL11111111 -0.4230 4 O 3.0715 4.4821 -0.7530 O.3 1 UNL11111111 -0.4228 5 O 2.2084 -4.1120 0.5816 O.2 1 UNL11111111 -0.4610 6 O 0.7438 -1.5591 -1.7688 O.2 1 UNL11111111 -0.4905 7 O -6.6105 -0.4608 -1.3425 O.3 1 UNL11111111 -0.4415 8 O -6.9271 0.7902 1.0549 O.3 1 UNL11111111 -0.4849 9 C 3.5681 -0.8764 0.9371 C.3 1 UNL11111111 -0.2978 10 C 2.7216 -1.7688 0.0212 C.3 1 UNL11111111 0.0719 11 C 3.4668 0.5482 0.4872 C.ar 1 UNL11111111 0.0126 12 C 2.2905 1.2655 0.7464 C.ar 1 UNL11111111 -0.2652 13 C 4.5189 1.1498 -0.1941 C.ar 1 UNL11111111 -0.1619 14 C 2.9756 -3.2412 0.2873 C.2 1 UNL11111111 0.5920 15 C 2.1816 2.5780 0.3110 C.ar 1 UNL11111111 0.1936 16 C 4.4188 2.4765 -0.6250 C.ar 1 UNL11111111 -0.2466 17 C 3.2551 3.1914 -0.3744 C.ar 1 UNL11111111 0.1851 18 C 0.4496 -1.4094 -0.6115 C.2 1 UNL11111111 0.6132 19 C -3.1503 -0.2300 -0.2867 C.ar 1 UNL11111111 -0.0411 20 C -0.8463 -1.0621 -0.0233 C.2 1 UNL11111111 -0.2939 21 C -1.8392 -0.6131 -0.8047 C.2 1 UNL11111111 -0.0169 22 C -4.2872 -0.5148 -1.0565 C.ar 1 UNL11111111 -0.1885 23 C -3.2735 0.4168 0.9446 C.ar 1 UNL11111111 -0.1314 24 C -5.5387 -0.1576 -0.5706 C.ar 1 UNL11111111 0.2019 25 C -4.5285 0.7869 1.4320 C.ar 1 UNL11111111 -0.2395 26 C -5.6540 0.4936 0.6758 C.ar 1 UNL11111111 0.1525 27 H 4.6227 -1.2310 0.9338 H 1 UNL11111111 0.1779 28 H 3.2254 -0.9774 1.9902 H 1 UNL11111111 0.1725 29 H 2.8974 -1.5399 -1.0625 H 1 UNL11111111 0.1918 30 H 1.4706 0.7862 1.2773 H 1 UNL11111111 0.1733 31 H 5.4305 0.5918 -0.4008 H 1 UNL11111111 0.1590 32 H 5.2471 2.9393 -1.1537 H 1 UNL11111111 0.1602 33 H -0.9399 -1.2041 1.0537 H 1 UNL11111111 0.1881 34 H -1.7076 -0.5167 -1.8922 H 1 UNL11111111 0.1767 35 H -4.2078 -1.0159 -2.0214 H 1 UNL11111111 0.1850 36 H -2.3857 0.6428 1.5337 H 1 UNL11111111 0.1589 37 H -4.6176 1.2929 2.3891 H 1 UNL11111111 0.1623 38 H 4.5450 -4.4462 0.2548 H 1 UNL11111111 0.3595 39 H 0.3620 2.8193 0.9581 H 1 UNL11111111 0.3139 40 H 3.8661 4.8315 -1.2301 H 1 UNL11111111 0.3153 41 H -7.4560 -0.1568 -0.9141 H 1 UNL11111111 0.3428 42 H -6.9501 1.3064 1.8975 H 1 UNL11111111 0.3411 @BOND 1 1 10 1 2 1 18 1 3 2 14 1 4 2 38 1 5 3 15 1 6 3 39 1 7 4 17 1 8 4 40 1 9 5 14 2 10 6 18 2 11 7 24 1 12 7 41 1 13 8 26 1 14 8 42 1 15 9 10 1 16 9 11 1 17 9 27 1 18 9 28 1 19 10 14 1 20 10 29 1 21 11 12 ar 22 11 13 ar 23 12 15 ar 24 12 30 1 25 13 16 ar 26 13 31 1 27 15 17 ar 28 16 17 ar 29 16 32 1 30 18 20 1 31 19 21 1 32 19 22 ar 33 19 23 ar 34 20 21 2 35 20 33 1 36 21 34 1 37 22 24 ar 38 22 35 1 39 23 25 ar 40 23 36 1 41 24 26 ar 42 25 26 ar 43 25 37 1