@MOLECULE TCA 27 27 1 SMALL NO_CHARGES @ATOM 1 C1 0.0562 4.3578 -1.0077 C.3 1 TCA -0.0057 2 C2 -1.3132 4.7990 -0.5560 C.2 1 TCA -0.1049 3 C3 -2.3593 3.9616 -0.6062 C.2 1 TCA -0.0838 4 C4 -2.1683 2.5686 -1.1551 C.3 1 TCA -0.0245 5 C5 -1.3352 2.6832 -2.4548 C.3 1 TCA -0.0022 6 C6 0.0371 3.3878 -2.2296 C.3 1 TCA 0.0953 7 C7 1.1991 2.3487 -2.1746 C.cat 1 TCA 0.1519 8 C9 2.4852 2.6353 -3.0002 C.3 1 TCA 0.0705 9 H93 3.3306 2.0014 -2.6939 H 1 TCA 0.0718 10 H92 2.2546 2.4135 -4.0529 H 1 TCA 0.0718 11 H91 2.7859 3.6916 -2.9176 H 1 TCA 0.0718 12 C8 1.2015 1.2068 -1.1174 C.3 1 TCA 0.0705 13 H83 2.0081 0.4857 -1.3223 H 1 TCA 0.0718 14 H82 1.3403 1.6014 -0.0991 H 1 TCA 0.0718 15 H81 0.2497 0.6561 -1.1569 H 1 TCA 0.0718 16 H6 0.2163 3.9938 -3.1351 H 1 TCA 0.0807 17 H52 -1.1841 1.6918 -2.9129 H 1 TCA 0.0330 18 H51 -1.9473 3.2698 -3.1601 H 1 TCA 0.0330 19 H42 -1.6721 1.9483 -0.3946 H 1 TCA 0.0412 20 H41 -3.1363 2.1001 -1.3960 H 1 TCA 0.0412 21 C10 -3.7420 4.3361 -0.1328 C.3 1 TCA -0.0404 22 H103 -3.7810 5.3321 0.3322 H 1 TCA 0.0375 23 H102 -4.4296 4.3311 -0.9901 H 1 TCA 0.0375 24 H101 -4.0903 3.5989 0.6033 H 1 TCA 0.0375 25 H -1.4410 5.8073 -0.1613 H 1 TCA 0.0244 26 H12 0.6725 5.2450 -1.2255 H 1 TCA 0.0381 27 H11 0.4985 3.8653 -0.1299 H 1 TCA 0.0381 @BOND 1 1 2 1 2 1 6 1 3 1 26 1 4 1 27 1 5 2 3 2 6 2 25 1 7 3 4 1 8 3 21 1 9 4 5 1 10 4 19 1 11 4 20 1 12 5 6 1 13 5 17 1 14 5 18 1 15 6 7 1 16 6 16 1 17 7 8 1 18 7 12 1 19 8 9 1 20 8 10 1 21 8 11 1 22 12 13 1 23 12 14 1 24 12 15 1 25 21 22 1 26 21 23 1 27 21 24 1 @SUBSTRUCTURE 1 TCA 1 GROUP 0 **** 0 ROOT