@MOLECULE 4-hydroxybenzyl 6,7-dihydroxy-1,2,3,4-tetrahydro-1-isoquinolinecarboxylate 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8371 1.3729 -0.0349 O.3 1 UNL111111111 -0.4470 2 O 0.6953 2.2825 -1.4039 O.2 1 UNL111111111 -0.4858 3 O 1.2829 -3.4173 0.0865 O.3 1 UNL111111111 -0.4855 4 O 3.9345 -3.3560 -0.5398 O.3 1 UNL111111111 -0.4437 5 O -6.1936 -1.4399 0.8771 O.3 1 UNL111111111 -0.4735 6 N 2.1855 2.6050 1.1010 N.3 1 UNL111111111 -0.5128 7 C 1.3162 1.4468 0.8446 C.3 1 UNL111111111 -0.0137 8 C 2.0244 0.1635 0.4887 C.ar 1 UNL111111111 -0.1042 9 C 4.1942 1.4142 0.1886 C.3 1 UNL111111111 -0.3258 10 C 3.3810 0.1576 0.1651 C.ar 1 UNL111111111 0.0446 11 C 3.3028 2.6700 0.1411 C.3 1 UNL111111111 -0.1117 12 C 1.2765 -1.0207 0.4710 C.ar 1 UNL111111111 -0.2239 13 C 4.0140 -1.0443 -0.1765 C.ar 1 UNL111111111 -0.2442 14 C 0.4175 1.7901 -0.3470 C.2 1 UNL111111111 0.6068 15 C 1.9054 -2.2046 0.1295 C.ar 1 UNL111111111 0.1288 16 C 3.2783 -2.2223 -0.1967 C.ar 1 UNL111111111 0.2298 17 C -1.8403 1.5265 -1.0471 C.3 1 UNL111111111 -0.0105 18 C -3.0032 0.7209 -0.5615 C.ar 1 UNL111111111 -0.1047 19 C -3.2895 0.6815 0.8083 C.ar 1 UNL111111111 -0.0644 20 C -3.7965 0.0210 -1.4695 C.ar 1 UNL111111111 -0.0844 21 C -4.3661 -0.0572 1.2781 C.ar 1 UNL111111111 -0.2533 22 C -4.8901 -0.7175 -1.0227 C.ar 1 UNL111111111 -0.3098 23 C -5.1539 -0.7447 0.3476 C.ar 1 UNL111111111 0.2906 24 H 0.6713 1.2909 1.7579 H 1 UNL111111111 0.1782 25 H 4.8272 1.4252 1.1004 H 1 UNL111111111 0.1563 26 H 4.9030 1.4362 -0.6650 H 1 UNL111111111 0.1632 27 H 3.8924 3.5852 0.3583 H 1 UNL111111111 0.1417 28 H 2.8802 2.8048 -0.8844 H 1 UNL111111111 0.1769 29 H 2.5318 2.5825 2.0610 H 1 UNL111111111 0.2630 30 H 0.2141 -0.9997 0.7122 H 1 UNL111111111 0.1764 31 H 5.0716 -1.0692 -0.4328 H 1 UNL111111111 0.1810 32 H -1.4368 1.1774 -2.0168 H 1 UNL111111111 0.1478 33 H -2.0756 2.6064 -1.1216 H 1 UNL111111111 0.1453 34 H 0.3072 -3.3254 0.2187 H 1 UNL111111111 0.3407 35 H 3.3161 -4.1358 -0.5436 H 1 UNL111111111 0.3425 36 H -2.6588 1.2334 1.5089 H 1 UNL111111111 0.1681 37 H -3.5675 0.0487 -2.5349 H 1 UNL111111111 0.1537 38 H -4.6087 -0.1084 2.3361 H 1 UNL111111111 0.1752 39 H -5.5162 -1.2573 -1.7237 H 1 UNL111111111 0.1608 40 H -6.7268 -1.9025 0.1872 H 1 UNL111111111 0.3275 @BOND 1 1 14 1 2 1 17 1 3 2 14 2 4 3 15 1 5 3 34 1 6 4 16 1 7 4 35 1 8 5 23 1 9 5 40 1 10 6 7 1 11 6 11 1 12 6 29 1 13 7 8 1 14 7 14 1 15 7 24 1 16 8 10 ar 17 8 12 ar 18 9 10 1 19 9 11 1 20 9 25 1 21 9 26 1 22 10 13 ar 23 11 27 1 24 11 28 1 25 12 15 ar 26 12 30 1 27 13 16 ar 28 13 31 1 29 15 16 ar 30 17 18 1 31 17 32 1 32 17 33 1 33 18 19 ar 34 18 20 ar 35 19 21 ar 36 19 36 1 37 20 22 ar 38 20 37 1 39 21 23 ar 40 21 38 1 41 22 23 ar 42 22 39 1