@MOLECULE 2-(diethylamino)ethyl 4-isothiocyanatobenzoate 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4541 0.9732 -0.0192 S.2 1 UNL111111111 -0.2047 2 O 1.4155 -0.3082 -0.1227 O.3 1 UNL111111111 -0.4469 3 O 0.9283 -2.3560 0.6595 O.2 1 UNL111111111 -0.4972 4 N 4.9419 0.5262 -0.1003 N.3 1 UNL111111111 -0.4405 5 N -4.8034 0.3036 -0.2959 N.2 1 UNL111111111 -0.4226 6 C 3.4852 0.7623 -0.2031 C.3 1 UNL111111111 -0.1425 7 C 5.5392 0.2564 -1.4332 C.3 1 UNL111111111 -0.0928 8 C 5.6355 1.6323 0.6029 C.3 1 UNL111111111 -0.0880 9 C 2.8129 -0.6094 0.0003 C.3 1 UNL111111111 -0.0056 10 C 6.8239 -0.5631 -1.2544 C.3 1 UNL111111111 -0.4437 11 C 5.3750 1.5202 2.1108 C.3 1 UNL111111111 -0.4460 12 C 0.5552 -1.2846 0.2532 C.2 1 UNL111111111 0.6129 13 C -0.8428 -0.8410 0.0952 C.ar 1 UNL111111111 -0.1666 14 C -1.8520 -1.6908 0.5582 C.ar 1 UNL111111111 -0.0400 15 C -1.1565 0.3866 -0.4933 C.ar 1 UNL111111111 -0.0365 16 C -3.1850 -1.3185 0.4425 C.ar 1 UNL111111111 -0.2381 17 C -2.4842 0.7760 -0.6215 C.ar 1 UNL111111111 -0.2307 18 C -3.4926 -0.0806 -0.1479 C.ar 1 UNL111111111 0.3024 19 C -5.9512 0.5705 -0.1120 C.1 1 UNL111111111 0.3466 20 H 3.1704 1.2102 -1.1678 H 1 UNL111111111 0.1290 21 H 3.1347 1.4614 0.5870 H 1 UNL111111111 0.1501 22 H 4.8158 -0.3349 -2.0380 H 1 UNL111111111 0.1358 23 H 5.7475 1.1847 -2.0050 H 1 UNL111111111 0.1109 24 H 6.7291 1.5380 0.4169 H 1 UNL111111111 0.1384 25 H 5.3356 2.6338 0.2297 H 1 UNL111111111 0.1091 26 H 3.0253 -1.0354 0.9964 H 1 UNL111111111 0.1529 27 H 3.0782 -1.3442 -0.7764 H 1 UNL111111111 0.1379 28 H 7.6333 0.0305 -0.8181 H 1 UNL111111111 0.1420 29 H 6.6486 -1.4115 -0.5780 H 1 UNL111111111 0.1642 30 H 7.1736 -0.9590 -2.2126 H 1 UNL111111111 0.1416 31 H 4.3364 1.7509 2.3681 H 1 UNL111111111 0.1440 32 H 5.5730 0.4970 2.4597 H 1 UNL111111111 0.1634 33 H 6.0219 2.2007 2.6724 H 1 UNL111111111 0.1413 34 H -1.5839 -2.6522 1.0124 H 1 UNL111111111 0.1827 35 H -0.3585 1.0430 -0.8540 H 1 UNL111111111 0.1785 36 H -3.9781 -1.9733 0.7990 H 1 UNL111111111 0.1791 37 H -2.7435 1.7280 -1.0823 H 1 UNL111111111 0.1797 @BOND 1 1 19 2 2 2 9 1 3 2 12 1 4 3 12 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 18 1 9 5 19 2 10 6 9 1 11 6 20 1 12 6 21 1 13 7 10 1 14 7 22 1 15 7 23 1 16 8 11 1 17 8 24 1 18 8 25 1 19 9 26 1 20 9 27 1 21 10 28 1 22 10 29 1 23 10 30 1 24 11 31 1 25 11 32 1 26 11 33 1 27 12 13 1 28 13 14 ar 29 13 15 ar 30 14 16 ar 31 14 34 1 32 15 17 ar 33 15 35 1 34 16 18 ar 35 16 36 1 36 17 18 ar 37 17 37 1