@MOLECULE tetradcylthioacetic acid 51 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.7275 0.9788 0.3739 S.3 1 UNL1111111111 0.0431 2 O -5.4121 -2.0798 -0.6502 O.3 1 UNL1111111111 -0.5742 3 O -7.2014 -2.3518 0.6475 O.2 1 UNL1111111111 -0.4831 4 C 2.4139 0.7967 -0.2155 C.3 1 UNL1111111111 -0.2732 5 C 3.5873 -0.0660 0.2666 C.3 1 UNL1111111111 -0.2726 6 C 1.0817 0.2323 0.2941 C.3 1 UNL1111111111 -0.2722 7 C 4.9202 0.5001 -0.2389 C.3 1 UNL1111111111 -0.2719 8 C -0.0930 1.0958 -0.1839 C.3 1 UNL1111111111 -0.2719 9 C 6.0920 -0.3720 0.2294 C.3 1 UNL1111111111 -0.2721 10 C -1.4268 0.4903 0.2715 C.3 1 UNL1111111111 -0.2701 11 C 7.4257 0.1989 -0.2691 C.3 1 UNL1111111111 -0.2747 12 C -2.6023 1.3733 -0.1669 C.3 1 UNL1111111111 -0.2730 13 C 8.5978 -0.6686 0.2061 C.3 1 UNL1111111111 -0.2722 14 C -3.9349 0.7369 0.2563 C.3 1 UNL1111111111 -0.2781 15 C 9.9331 -0.1009 -0.2933 C.3 1 UNL1111111111 -0.2511 16 C -5.0985 1.6364 -0.1437 C.3 1 UNL1111111111 -0.3251 17 C 11.1032 -0.9646 0.1779 C.3 1 UNL1111111111 -0.4398 18 C -7.0337 -0.3970 -0.7936 C.3 1 UNL1111111111 -0.4281 19 C -6.6196 -1.6790 -0.1595 C.2 1 UNL1111111111 0.6492 20 H 2.4078 0.8439 -1.3203 H 1 UNL1111111111 0.1363 21 H 2.5418 1.8385 0.1324 H 1 UNL1111111111 0.1363 22 H 3.4606 -1.1072 -0.0841 H 1 UNL1111111111 0.1366 23 H 3.5917 -0.1160 1.3714 H 1 UNL1111111111 0.1366 24 H 1.0891 0.1819 1.3989 H 1 UNL1111111111 0.1368 25 H 0.9541 -0.8089 -0.0565 H 1 UNL1111111111 0.1372 26 H 5.0522 1.5372 0.1218 H 1 UNL1111111111 0.1363 27 H 4.9117 0.5614 -1.3431 H 1 UNL1111111111 0.1363 28 H 0.0110 2.1253 0.2058 H 1 UNL1111111111 0.1363 29 H -0.0746 1.1845 -1.2861 H 1 UNL1111111111 0.1365 30 H 5.9635 -1.4078 -0.1362 H 1 UNL1111111111 0.1365 31 H 6.0974 -0.4382 1.3334 H 1 UNL1111111111 0.1366 32 H -1.5411 -0.5279 -0.1461 H 1 UNL1111111111 0.1392 33 H -1.4327 0.3700 1.3711 H 1 UNL1111111111 0.1387 34 H 7.4224 0.2592 -1.3734 H 1 UNL1111111111 0.1362 35 H 7.5519 1.2368 0.0912 H 1 UNL1111111111 0.1363 36 H -2.5019 2.3818 0.2753 H 1 UNL1111111111 0.1364 37 H -2.5797 1.5159 -1.2632 H 1 UNL1111111111 0.1366 38 H 8.4716 -1.7070 -0.1527 H 1 UNL1111111111 0.1365 39 H 8.6027 -0.7288 1.3103 H 1 UNL1111111111 0.1365 40 H -3.9304 0.5569 1.3500 H 1 UNL1111111111 0.1509 41 H -4.0276 -0.2651 -0.2129 H 1 UNL1111111111 0.1599 42 H 9.9289 -0.0403 -1.3979 H 1 UNL1111111111 0.1335 43 H 10.0609 0.9374 0.0666 H 1 UNL1111111111 0.1335 44 H -5.0118 2.6275 0.3467 H 1 UNL1111111111 0.1661 45 H -5.0888 1.8289 -1.2319 H 1 UNL1111111111 0.1556 46 H 11.1490 -1.0148 1.2714 H 1 UNL1111111111 0.1423 47 H 12.0600 -0.5632 -0.1736 H 1 UNL1111111111 0.1400 48 H 11.0191 -1.9910 -0.1962 H 1 UNL1111111111 0.1423 49 H -6.5208 -0.2319 -1.7630 H 1 UNL1111111111 0.1950 50 H -8.1247 -0.4150 -1.0127 H 1 UNL1111111111 0.2007 51 H -5.0888 -2.9280 -0.2591 H 1 UNL1111111111 0.3568 @BOND 1 1 16 1 2 1 18 1 3 2 19 1 4 2 51 1 5 3 19 2 6 4 5 1 7 4 6 1 8 4 20 1 9 4 21 1 10 5 7 1 11 5 22 1 12 5 23 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 9 1 17 7 26 1 18 7 27 1 19 8 10 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 12 1 26 10 32 1 27 10 33 1 28 11 13 1 29 11 34 1 30 11 35 1 31 12 14 1 32 12 36 1 33 12 37 1 34 13 15 1 35 13 38 1 36 13 39 1 37 14 16 1 38 14 40 1 39 14 41 1 40 15 17 1 41 15 42 1 42 15 43 1 43 16 44 1 44 16 45 1 45 17 46 1 46 17 47 1 47 17 48 1 48 18 19 1 49 18 49 1 50 18 50 1