@MOLECULE 4-(n-1-dimethylaminonaphthalene-5-sulfonylamino)phenyl isothiocyanate 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.5485 -0.3865 -0.1942 S.O2 1 UNL1111111111 2.3642 2 S 5.2743 -1.5705 -0.7431 S.2 1 UNL1111111111 -0.2394 3 O -4.2136 -0.9342 -1.3472 O.2 1 UNL1111111111 -0.8724 4 O -4.3005 0.2521 0.8587 O.2 1 UNL1111111111 -0.8972 5 N 2.2383 2.4492 -0.0813 N.pl3 1 UNL1111111111 -0.4096 6 N -2.7579 -1.7124 0.6679 N.pl3 1 UNL1111111111 -0.8364 7 N 2.7782 -2.0169 0.3211 N.2 1 UNL1111111111 -0.3848 8 C -1.2710 1.1793 0.1407 C.ar 1 UNL1111111111 0.0840 9 C -0.0443 1.6546 -0.3847 C.ar 1 UNL1111111111 -0.0851 10 C -2.2057 0.5890 -0.7596 C.ar 1 UNL1111111111 -0.4435 11 C 0.9818 2.0914 0.5170 C.ar 1 UNL1111111111 0.1770 12 C -1.4972 1.2835 1.5417 C.ar 1 UNL1111111111 -0.2277 13 C 0.1612 1.6621 -1.7901 C.ar 1 UNL1111111111 -0.0436 14 C -2.0019 0.6572 -2.1191 C.ar 1 UNL1111111111 -0.0159 15 C 0.7551 2.1056 1.8758 C.ar 1 UNL1111111111 -0.2629 16 C -0.8176 1.2191 -2.6431 C.ar 1 UNL1111111111 -0.2248 17 C -0.5066 1.7246 2.3809 C.ar 1 UNL1111111111 -0.0812 18 C -1.3703 -1.9135 0.5783 C.ar 1 UNL1111111111 0.2358 19 C 2.2901 3.8964 -0.3892 C.3 1 UNL1111111111 -0.2631 20 C 3.4086 2.0214 0.7116 C.3 1 UNL1111111111 -0.2679 21 C -0.7573 -2.0421 -0.6818 C.ar 1 UNL1111111111 -0.2111 22 C -0.5874 -1.9737 1.7478 C.ar 1 UNL1111111111 -0.2327 23 C 0.6241 -2.0910 -0.7791 C.ar 1 UNL1111111111 -0.1421 24 C 0.7940 -2.0337 1.6572 C.ar 1 UNL1111111111 -0.1142 25 C 1.3999 -2.0451 0.3908 C.ar 1 UNL1111111111 0.1542 26 C 3.8150 -1.7911 -0.2333 C.1 1 UNL1111111111 0.3315 27 H -2.4780 1.0394 1.9601 H 1 UNL1111111111 0.1929 28 H 1.1214 2.0198 -2.1772 H 1 UNL1111111111 0.1763 29 H -2.7328 0.2481 -2.8325 H 1 UNL1111111111 0.1789 30 H 1.5275 2.4239 2.5717 H 1 UNL1111111111 0.1656 31 H -0.6798 1.2607 -3.7215 H 1 UNL1111111111 0.1616 32 H -0.6823 1.7946 3.4557 H 1 UNL1111111111 0.1561 33 H -3.1768 -1.9552 1.5655 H 1 UNL1111111111 0.3184 34 H 2.3190 4.5413 0.5027 H 1 UNL1111111111 0.1298 35 H 1.4094 4.1798 -0.9891 H 1 UNL1111111111 0.1465 36 H 3.1892 4.0922 -0.9988 H 1 UNL1111111111 0.1564 37 H 3.2893 0.9670 1.0123 H 1 UNL1111111111 0.1513 38 H 3.6008 2.6224 1.6120 H 1 UNL1111111111 0.1257 39 H 4.2984 2.0740 0.0570 H 1 UNL1111111111 0.1625 40 H -1.3671 -2.1054 -1.5842 H 1 UNL1111111111 0.1805 41 H -1.0642 -1.9428 2.7256 H 1 UNL1111111111 0.1671 42 H 1.1054 -2.1563 -1.7543 H 1 UNL1111111111 0.1679 43 H 1.4116 -2.0504 2.5556 H 1 UNL1111111111 0.1717 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 10 1 5 2 26 2 6 5 11 1 7 5 19 1 8 5 20 1 9 6 18 1 10 6 33 1 11 7 25 1 12 7 26 2 13 8 9 ar 14 8 10 ar 15 8 12 ar 16 9 11 ar 17 9 13 ar 18 10 14 ar 19 11 15 ar 20 12 17 ar 21 12 27 1 22 13 16 ar 23 13 28 1 24 14 16 ar 25 14 29 1 26 15 17 ar 27 15 30 1 28 16 31 1 29 17 32 1 30 18 21 ar 31 18 22 ar 32 19 34 1 33 19 35 1 34 19 36 1 35 20 37 1 36 20 38 1 37 20 39 1 38 21 23 ar 39 21 40 1 40 22 24 ar 41 22 41 1 42 23 25 ar 43 23 42 1 44 24 25 ar 45 24 43 1