@MOLECULE 4-[(4s)-8-amino-2-methyl-1,2,3,4-tetrahydro-4-isoquinolinyl]-1,2-benzenediol 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4882 -0.8132 2.0644 O.3 1 UNL1111111111 -0.4950 2 O 5.2336 -0.3568 0.0147 O.3 1 UNL1111111111 -0.4558 3 N -2.0951 2.2567 -0.1322 N.3 1 UNL1111111111 -0.3963 4 N -4.5451 -1.2390 0.6209 N.pl3 1 UNL1111111111 -0.6304 5 C -0.2406 0.8061 -0.7408 C.3 1 UNL1111111111 -0.1423 6 C -0.6760 1.9776 0.1712 C.3 1 UNL1111111111 -0.1159 7 C -1.1186 -0.3933 -0.5134 C.ar 1 UNL1111111111 0.0721 8 C -2.4097 -0.2224 -0.0163 C.ar 1 UNL1111111111 -0.1640 9 C -2.9705 1.1365 0.2968 C.3 1 UNL1111111111 -0.1109 10 C 1.2141 0.5094 -0.5052 C.ar 1 UNL1111111111 -0.0007 11 C -3.2220 -1.3626 0.1785 C.ar 1 UNL1111111111 0.2293 12 C -0.6433 -1.6668 -0.8397 C.ar 1 UNL1111111111 -0.2505 13 C -2.5334 3.5155 0.5076 C.3 1 UNL1111111111 -0.2804 14 C 1.6328 -0.0068 0.7281 C.ar 1 UNL1111111111 -0.2465 15 C 2.1404 0.7363 -1.5217 C.ar 1 UNL1111111111 -0.1644 16 C -2.7351 -2.6420 -0.1373 C.ar 1 UNL1111111111 -0.2938 17 C -1.4518 -2.7814 -0.6521 C.ar 1 UNL1111111111 -0.0680 18 C 2.9759 -0.2923 0.9126 C.ar 1 UNL1111111111 0.1533 19 C 3.4926 0.4449 -1.3364 C.ar 1 UNL1111111111 -0.1882 20 C 3.9127 -0.0747 -0.1164 C.ar 1 UNL1111111111 0.1925 21 H -0.4072 1.1305 -1.8084 H 1 UNL1111111111 0.1818 22 H -0.4922 1.7310 1.2368 H 1 UNL1111111111 0.1206 23 H -0.0724 2.8802 -0.0674 H 1 UNL1111111111 0.1462 24 H -3.9273 1.2738 -0.2712 H 1 UNL1111111111 0.1593 25 H -3.2135 1.1892 1.3844 H 1 UNL1111111111 0.1144 26 H 0.3603 -1.7851 -1.2426 H 1 UNL1111111111 0.1670 27 H -3.5852 3.7093 0.2394 H 1 UNL1111111111 0.1458 28 H -1.9385 4.3477 0.0941 H 1 UNL1111111111 0.1484 29 H -2.4413 3.5310 1.6035 H 1 UNL1111111111 0.1180 30 H 0.9069 -0.1965 1.5141 H 1 UNL1111111111 0.1671 31 H 1.8119 1.1413 -2.4782 H 1 UNL1111111111 0.1601 32 H -3.3617 -3.5154 0.0075 H 1 UNL1111111111 0.1565 33 H -1.0773 -3.7719 -0.9084 H 1 UNL1111111111 0.1472 34 H 4.2197 0.6133 -2.1271 H 1 UNL1111111111 0.1720 35 H -4.8049 -0.4172 1.1238 H 1 UNL1111111111 0.2831 36 H -5.0088 -2.0703 0.9288 H 1 UNL1111111111 0.2890 37 H 2.7988 -0.8929 2.7656 H 1 UNL1111111111 0.3395 38 H 5.4333 -0.7034 0.9238 H 1 UNL1111111111 0.3404 @BOND 1 1 18 1 2 1 37 1 3 2 20 1 4 2 38 1 5 3 6 1 6 3 9 1 7 3 13 1 8 4 11 1 9 4 35 1 10 4 36 1 11 5 6 1 12 5 7 1 13 5 10 1 14 5 21 1 15 6 22 1 16 6 23 1 17 7 8 ar 18 7 12 ar 19 8 9 1 20 8 11 ar 21 9 24 1 22 9 25 1 23 10 14 ar 24 10 15 ar 25 11 16 ar 26 12 17 ar 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 31 14 18 ar 32 14 30 1 33 15 19 ar 34 15 31 1 35 16 17 ar 36 16 32 1 37 17 33 1 38 18 20 ar 39 19 20 ar 40 19 34 1