@MOLECULE n-tigloylglycine 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3691 1.5118 0.9981 O.2 1 UNL1111111111 -0.5116 2 O 2.2750 -1.3983 -0.0412 O.3 1 UNL1111111111 -0.5664 3 O 3.8927 0.1150 0.2048 O.2 1 UNL1111111111 -0.4922 4 N 0.3924 0.2699 -0.7334 N.am 1 UNL1111111111 -0.5809 5 C -1.8403 -0.1611 0.1249 C.2 1 UNL1111111111 -0.1334 6 C -0.5700 0.6096 0.2138 C.2 1 UNL1111111111 0.5844 7 C 1.7254 0.8409 -0.6302 C.3 1 UNL1111111111 -0.1363 8 C -1.7623 -1.5708 0.5891 C.3 1 UNL1111111111 -0.4327 9 C -2.9519 0.4521 -0.2999 C.2 1 UNL1111111111 -0.0798 10 C -4.2750 -0.2178 -0.3949 C.3 1 UNL1111111111 -0.4469 11 C 2.7587 -0.1310 -0.1052 C.2 1 UNL1111111111 0.6081 12 H 1.7105 1.7462 0.0436 H 1 UNL1111111111 0.2151 13 H 2.0566 1.2096 -1.6346 H 1 UNL1111111111 0.1769 14 H 0.3011 -0.5705 -1.2851 H 1 UNL1111111111 0.3191 15 H -0.7303 -1.9408 0.6757 H 1 UNL1111111111 0.1593 16 H -2.2180 -1.6774 1.5881 H 1 UNL1111111111 0.1674 17 H -2.2973 -2.2555 -0.0848 H 1 UNL1111111111 0.1568 18 H -2.9348 1.5010 -0.6056 H 1 UNL1111111111 0.1556 19 H -4.4938 -0.8265 0.4959 H 1 UNL1111111111 0.1621 20 H -4.3164 -0.8933 -1.2637 H 1 UNL1111111111 0.1607 21 H -5.0990 0.5007 -0.5035 H 1 UNL1111111111 0.1547 22 H 2.9310 -2.0508 0.3114 H 1 UNL1111111111 0.3600 @BOND 1 1 6 2 2 2 11 1 3 2 22 1 4 3 11 2 5 4 6 am 6 4 7 1 7 4 14 1 8 5 6 1 9 5 8 1 10 5 9 2 11 7 11 1 12 7 12 1 13 7 13 1 14 8 15 1 15 8 16 1 16 8 17 1 17 9 10 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1