@MOLECULE bathocuproine disulfonic acid 56 60 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.0551 3.1877 0.0041 S.O2 1 UNL1111111111 2.3995 2 S 6.0483 3.1906 -0.0071 S.O2 1 UNL1111111111 2.4011 3 O -4.8158 4.2899 0.0130 O.3 1 UNL1111111111 -0.8392 4 O 4.8050 4.2864 0.0353 O.3 1 UNL1111111111 -0.8409 5 O -6.7000 3.3771 -1.2712 O.2 1 UNL1111111111 -0.9155 6 O -6.7804 3.3278 1.2346 O.2 1 UNL1111111111 -0.8751 7 O 6.7203 3.3675 1.2571 O.2 1 UNL1111111111 -0.9168 8 O 6.7484 3.3608 -1.2477 O.2 1 UNL1111111111 -0.8763 9 N -1.3908 -4.2645 0.0026 N.ar 1 UNL1111111111 -0.3533 10 N 1.3878 -4.2641 -0.0021 N.ar 1 UNL1111111111 -0.3539 11 C -1.4175 -1.8359 0.0003 C.ar 1 UNL1111111111 -0.0994 12 C 1.4158 -1.8371 -0.0041 C.ar 1 UNL1111111111 -0.0993 13 C -0.7326 -3.0745 0.0001 C.ar 1 UNL1111111111 0.1715 14 C 0.7288 -3.0750 -0.0026 C.ar 1 UNL1111111111 0.1720 15 C -2.8335 -1.8669 0.0046 C.ar 1 UNL1111111111 0.0193 16 C 2.8321 -1.8676 -0.0047 C.ar 1 UNL1111111111 0.0196 17 C -0.6800 -0.6078 -0.0038 C.ar 1 UNL1111111111 -0.1382 18 C 0.6764 -0.6099 -0.0051 C.ar 1 UNL1111111111 -0.1385 19 C -3.6112 -0.6184 0.0070 C.ar 1 UNL1111111111 0.0347 20 C 3.6157 -0.6219 -0.0093 C.ar 1 UNL1111111111 0.0357 21 C -3.4925 -3.0790 0.0073 C.ar 1 UNL1111111111 -0.2631 22 C 3.4877 -3.0790 -0.0026 C.ar 1 UNL1111111111 -0.2640 23 C -2.7236 -4.2725 0.0056 C.ar 1 UNL1111111111 0.2441 24 C 2.7204 -4.2726 -0.0016 C.ar 1 UNL1111111111 0.2442 25 C -3.9733 -0.0302 1.2202 C.ar 1 UNL1111111111 -0.1834 26 C 3.9796 -0.0348 -1.2230 C.ar 1 UNL1111111111 -0.1836 27 C -3.9988 -0.0401 -1.2028 C.ar 1 UNL1111111111 -0.1838 28 C 4.0158 -0.0492 1.1999 C.ar 1 UNL1111111111 -0.1841 29 C -3.3934 -5.6039 0.0066 C.3 1 UNL1111111111 -0.4513 30 C 3.3924 -5.6041 -0.0031 C.3 1 UNL1111111111 -0.4509 31 C -5.1179 1.7170 0.0144 C.ar 1 UNL1111111111 -0.3918 32 C 5.1274 1.7125 -0.0187 C.ar 1 UNL1111111111 -0.3930 33 C -4.7299 1.1395 1.2233 C.ar 1 UNL1111111111 -0.0476 34 C 4.7374 1.1357 -1.2268 C.ar 1 UNL1111111111 -0.0475 35 C -4.7577 1.1271 -1.1978 C.ar 1 UNL1111111111 -0.0537 36 C 4.7781 1.1155 1.1933 C.ar 1 UNL1111111111 -0.0525 37 H -1.2411 0.3297 -0.0049 H 1 UNL1111111111 0.1683 38 H 1.2399 0.3248 -0.0073 H 1 UNL1111111111 0.1678 39 H -4.5774 -3.1340 0.0111 H 1 UNL1111111111 0.1743 40 H 4.5717 -3.1384 -0.0041 H 1 UNL1111111111 0.1742 41 H -3.6668 -0.4880 2.1601 H 1 UNL1111111111 0.1664 42 H 3.6722 -0.4926 -2.1623 H 1 UNL1111111111 0.1664 43 H -3.7106 -0.5025 -2.1467 H 1 UNL1111111111 0.1661 44 H 3.7365 -0.5147 2.1448 H 1 UNL1111111111 0.1660 45 H -4.0220 -5.7381 -0.8844 H 1 UNL1111111111 0.1644 46 H -2.6562 -6.4279 0.0108 H 1 UNL1111111111 0.1870 47 H -4.0280 -5.7343 0.8948 H 1 UNL1111111111 0.1644 48 H 2.6538 -6.4265 -0.0004 H 1 UNL1111111111 0.1869 49 H 4.0210 -5.7360 -0.8950 H 1 UNL1111111111 0.1643 50 H 4.0280 -5.7358 0.8838 H 1 UNL1111111111 0.1642 51 H -5.0155 1.5875 2.1819 H 1 UNL1111111111 0.1743 52 H 5.0249 1.5820 -2.1864 H 1 UNL1111111111 0.1745 53 H -5.0700 1.5626 -2.1528 H 1 UNL1111111111 0.1737 54 H 5.1028 1.5422 2.1502 H 1 UNL1111111111 0.1742 55 H -4.9281 5.0783 -0.5357 H 1 UNL1111111111 0.3880 56 H 4.9346 5.0799 0.5754 H 1 UNL1111111111 0.3894 @BOND 1 1 3 1 2 1 5 2 3 1 6 2 4 1 31 1 5 2 4 1 6 2 7 2 7 2 8 2 8 2 32 1 9 3 55 1 10 4 56 1 11 9 13 ar 12 9 23 ar 13 10 14 ar 14 10 24 ar 15 11 13 ar 16 11 15 ar 17 11 17 ar 18 12 14 ar 19 12 16 ar 20 12 18 ar 21 13 14 ar 22 15 19 1 23 15 21 ar 24 16 20 1 25 16 22 ar 26 17 18 ar 27 17 37 1 28 18 38 1 29 19 25 ar 30 19 27 ar 31 20 26 ar 32 20 28 ar 33 21 23 ar 34 21 39 1 35 22 24 ar 36 22 40 1 37 23 29 1 38 24 30 1 39 25 33 ar 40 25 41 1 41 26 34 ar 42 26 42 1 43 27 35 ar 44 27 43 1 45 28 36 ar 46 28 44 1 47 29 45 1 48 29 46 1 49 29 47 1 50 30 48 1 51 30 49 1 52 30 50 1 53 31 33 ar 54 31 35 ar 55 32 34 ar 56 32 36 ar 57 33 51 1 58 34 52 1 59 35 53 1 60 36 54 1