@MOLECULE 2,3-dihydroxy-4-[(7-hydroxy-6-oxo-2,6-dihydro-1-isoquinolinyl)methyl]benzenesulfonic acid 38 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 4.3025 1.1005 0.6333 S.3 1 UNL1 2.4591 2 O 1.2652 -2.7461 -0.9614 O.3 1 UNL1 -0.4989 3 O 3.5696 -1.8661 0.0814 O.3 1 UNL1 -0.5227 4 O -4.2871 2.7086 -1.2632 O.3 1 UNL1 -0.4557 5 O 5.0641 1.6480 -0.7222 O.3 1 UNL1 -0.8300 6 O -5.7422 2.1117 0.9226 O.2 1 UNL1 -0.5155 7 O 4.1059 2.2546 1.4608 O.3 1 UNL1 -0.8730 8 O 5.0750 -0.0387 1.1209 O.3 1 UNL1 -0.9551 9 N -1.5072 -2.4738 0.0979 N.ar 1 UNL1 -0.3714 10 C -0.8052 -1.0799 -1.7599 C.3 1 UNL1 -0.3135 11 C -1.7594 -1.3182 -0.6212 C.ar 1 UNL1 0.1937 12 C -2.7849 -0.4683 -0.2712 C.ar 1 UNL1 -0.1236 13 C 0.4708 -0.5414 -1.1954 C.ar 1 UNL1 0.0263 14 C -3.6055 -0.7702 0.8921 C.ar 1 UNL1 0.1667 15 C 1.4830 -1.4076 -0.8070 C.ar 1 UNL1 0.1103 16 C 0.6492 0.8381 -0.9977 C.ar 1 UNL1 -0.2035 17 C 2.8527 0.4594 -0.0519 C.ar 1 UNL1 -0.5327 18 C -3.0649 0.7399 -1.0051 C.ar 1 UNL1 -0.2696 19 C 2.6845 -0.9135 -0.2393 C.ar 1 UNL1 0.3022 20 C -3.3041 -1.9901 1.5934 C.ar 1 UNL1 -0.2697 21 C 1.8143 1.3266 -0.4342 C.ar 1 UNL1 -0.0329 22 C -2.2747 -2.7918 1.2034 C.ar 1 UNL1 0.0404 23 C -4.6025 0.0684 1.3077 C.ar 1 UNL1 -0.4343 24 C -4.0438 1.5688 -0.5805 C.ar 1 UNL1 0.1661 25 C -4.8895 1.2948 0.6200 C.ar 1 UNL1 0.4451 26 H -0.6258 -2.0171 -2.3400 H 1 UNL1 0.1862 27 H -1.2427 -0.3831 -2.5118 H 1 UNL1 0.1914 28 H -0.6646 -3.0022 -0.1176 H 1 UNL1 0.3327 29 H -0.1540 1.5227 -1.2775 H 1 UNL1 0.1793 30 H -2.4873 0.9776 -1.8932 H 1 UNL1 0.1669 31 H -3.9196 -2.2508 2.4532 H 1 UNL1 0.1811 32 H 1.9137 2.4083 -0.2793 H 1 UNL1 0.1743 33 H -2.0071 -3.7176 1.7214 H 1 UNL1 0.1664 34 H -5.2147 -0.1545 2.1763 H 1 UNL1 0.1850 35 H 2.0899 -3.2616 -0.7430 H 1 UNL1 0.3618 36 H 4.4002 -1.4871 0.5734 H 1 UNL1 0.4197 37 H -5.0407 3.2102 -0.8262 H 1 UNL1 0.3543 38 H 5.7734 2.2951 -0.6141 H 1 UNL1 0.3929 @BOND 1 27 10 1 2 26 10 1 3 30 18 1 4 10 13 1 5 10 11 1 6 29 16 1 7 4 37 1 8 4 24 1 9 13 16 ar 10 13 15 ar 11 18 24 ar 12 18 12 ar 13 16 21 ar 14 2 15 1 15 2 35 1 16 15 19 ar 17 5 38 1 18 5 1 1 19 11 12 ar 20 11 9 ar 21 24 25 ar 22 21 32 1 23 21 17 ar 24 12 14 ar 25 19 17 ar 26 19 3 1 27 28 9 1 28 17 1 1 29 3 36 1 30 9 22 ar 31 25 6 2 32 25 23 ar 33 1 8 1 34 1 7 1 35 14 23 ar 36 14 20 ar 37 22 20 ar 38 22 33 1 39 23 34 1 40 20 31 1