@MOLECULE 1,2-benzenediol, 4-[(2r,3r)-2,3-dihydro-3-(hydroxymethyl)-6-[(1e)-3-hydroxy-1-propenyl]-1,4-benzodioxin-2-yl]- 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4797 1.0061 -0.5716 O.3 1 UNL1111 -0.3000 2 O 0.8940 -1.4257 0.0599 O.3 1 UNL1111 -0.3198 3 O -2.1722 -2.8972 0.9242 O.3 1 UNL1111 -0.5263 4 O -4.6981 1.6909 1.7443 O.3 1 UNL1111 -0.4365 5 O -6.5671 0.5087 0.1521 O.3 1 UNL1111 -0.4862 6 O 7.9444 -1.1906 0.2671 O.3 1 UNL1111 -0.5392 7 C -1.0745 -0.2844 -0.7765 C.3 1 UNL1111 0.0358 8 C -0.5154 -1.2802 0.2575 C.3 1 UNL1111 -0.0001 9 C -2.5426 -0.0613 -0.5734 C.ar 1 UNL1111 -0.0497 10 C -1.0630 -2.7043 0.0798 C.3 1 UNL1111 -0.0221 11 C 1.5424 -0.2278 -0.0472 C.ar 1 UNL1111 0.1170 12 C 0.8706 0.9541 -0.3855 C.ar 1 UNL1111 0.1062 13 C -2.9666 0.7394 0.4908 C.ar 1 UNL1111 -0.1817 14 C -3.4626 -0.6584 -1.4330 C.ar 1 UNL1111 -0.1641 15 C 2.9170 -0.2321 0.1625 C.ar 1 UNL1111 -0.1918 16 C 1.5678 2.1541 -0.5064 C.ar 1 UNL1111 -0.1775 17 C 3.6212 0.9697 0.0342 C.ar 1 UNL1111 -0.0053 18 C 2.9424 2.1528 -0.2906 C.ar 1 UNL1111 -0.1618 19 C -4.3306 0.9195 0.6947 C.ar 1 UNL1111 0.2054 20 C -4.8333 -0.4851 -1.2288 C.ar 1 UNL1111 -0.2301 21 C -5.2597 0.2976 -0.1649 C.ar 1 UNL1111 0.1458 22 C 5.0650 1.0190 0.2538 C.2 1 UNL1111 -0.1667 23 C 5.8944 0.0146 -0.0507 C.2 1 UNL1111 -0.1902 24 C 7.3708 0.0985 0.1611 C.3 1 UNL1111 -0.0107 25 H -0.8181 -0.5935 -1.8160 H 1 UNL1111 0.1545 26 H -0.6802 -0.9157 1.2986 H 1 UNL1111 0.1685 27 H -0.3312 -3.4584 0.4396 H 1 UNL1111 0.1666 28 H -1.3368 -2.9330 -0.9634 H 1 UNL1111 0.1240 29 H -2.2489 1.2304 1.1517 H 1 UNL1111 0.1947 30 H -3.1216 -1.2604 -2.2738 H 1 UNL1111 0.1603 31 H 3.4213 -1.1575 0.4321 H 1 UNL1111 0.1745 32 H 1.0350 3.0670 -0.7647 H 1 UNL1111 0.1736 33 H 3.4985 3.0846 -0.3820 H 1 UNL1111 0.1584 34 H -5.5500 -0.9567 -1.8954 H 1 UNL1111 0.1632 35 H -2.9059 -2.2893 0.6829 H 1 UNL1111 0.3177 36 H 5.4349 1.9536 0.6827 H 1 UNL1111 0.1545 37 H -5.6885 1.7660 1.8034 H 1 UNL1111 0.3417 38 H 5.5530 -0.9208 -0.4952 H 1 UNL1111 0.1670 39 H -7.1778 0.1447 -0.5332 H 1 UNL1111 0.3403 40 H 7.8860 0.5196 -0.7296 H 1 UNL1111 0.1544 41 H 7.6545 0.6881 1.0529 H 1 UNL1111 0.1237 42 H 7.5505 -1.6812 1.0158 H 1 UNL1111 0.3121 @BOND 1 1 7 1 2 1 12 1 3 2 8 1 4 2 11 1 5 3 10 1 6 3 35 1 7 4 19 1 8 4 37 1 9 5 21 1 10 5 39 1 11 6 24 1 12 6 42 1 13 7 8 1 14 7 9 1 15 7 25 1 16 8 10 1 17 8 26 1 18 9 13 ar 19 9 14 ar 20 10 27 1 21 10 28 1 22 11 12 ar 23 11 15 ar 24 12 16 ar 25 13 19 ar 26 13 29 1 27 14 20 ar 28 14 30 1 29 15 17 ar 30 15 31 1 31 16 18 ar 32 16 32 1 33 17 18 ar 34 17 22 1 35 18 33 1 36 19 21 ar 37 20 21 ar 38 20 34 1 39 22 23 2 40 22 36 1 41 23 24 1 42 23 38 1 43 24 40 1 44 24 41 1