@MOLECULE acromelic acid b 36 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 OXT 4.1684 -0.6286 1.1546 O.3 1 UNL1 -0.5645 2 O 4.8731 0.5931 -0.5779 O.2 1 UNL1 -0.4964 3 O -0.5846 -2.2993 2.2363 O.3 1 UNL1 -0.5578 4 O -0.0246 -2.7120 0.1190 O.2 1 UNL1 -0.5163 5 OXT -3.1035 -1.8683 -0.9898 O.3 1 UNL1 -0.5545 6 O -4.0952 2.0103 1.4339 O.2 1 UNL1 -0.4977 7 O -1.6404 -1.2622 -2.5672 O.2 1 UNL1 -0.4427 8 N 2.3280 1.8445 -0.8237 N.3 1 UNL1 -0.5395 9 N -3.0734 0.5734 0.0500 N.ar 1 UNL1 -0.4688 10 C 1.5592 -0.3483 -0.0200 C.3 1 UNL1 -0.0994 11 C 0.5343 0.2070 -1.0499 C.3 1 UNL1 -0.1248 12 CA 2.5644 0.8133 0.2092 C.3 1 UNL1 -0.0347 13 C 1.3129 1.3294 -1.7797 C.3 1 UNL1 -0.1127 14 C 0.9738 -0.8292 1.3045 C.3 1 UNL1 -0.3630 15 C -0.7212 0.7215 -0.4218 C.ar 1 UNL1 -0.1156 16 C 3.9860 0.2866 0.1716 C.2 1 UNL1 0.5902 17 CA -1.9427 0.1167 -0.5932 C.ar 1 UNL1 0.0913 18 C -0.6594 1.8906 0.4090 C.ar 1 UNL1 -0.0383 19 C 0.1079 -2.0294 1.1006 C.2 1 UNL1 0.6528 20 C -1.7607 2.3623 1.0405 C.ar 1 UNL1 -0.3098 21 C -2.1541 -1.0473 -1.5050 C.2 1 UNL1 0.6165 22 C -3.0467 1.7065 0.9072 C.ar 1 UNL1 0.5694 23 H 2.0835 -1.2136 -0.5044 H 1 UNL1 0.1685 24 H 0.3035 -0.6079 -1.7839 H 1 UNL1 0.1846 25 HA 2.3980 1.3102 1.2052 H 1 UNL1 0.1814 26 H 1.7619 0.9464 -2.7175 H 1 UNL1 0.1308 27 H 0.6533 2.1795 -2.0571 H 1 UNL1 0.1604 28 H 3.1907 2.1258 -1.2909 H 1 UNL1 0.2818 29 H 1.7975 -1.0893 2.0139 H 1 UNL1 0.2003 30 H 0.3989 -0.0263 1.8204 H 1 UNL1 0.1948 31 H 0.3093 2.3996 0.5062 H 1 UNL1 0.1916 32 H -3.9537 0.0653 -0.0524 H 1 UNL1 0.3399 33 H -1.7463 3.2480 1.6743 H 1 UNL1 0.1879 34 HXT 5.0831 -1.0082 1.1856 H 1 UNL1 0.3635 35 H -1.1918 -3.0767 2.1568 H 1 UNL1 0.3590 36 HXT -3.2551 -2.6852 -1.5357 H 1 UNL1 0.3719 @BOND 1 26 13 1 2 7 21 2 3 27 13 1 4 24 11 1 5 13 11 1 6 13 8 1 7 36 5 1 8 21 5 1 9 21 17 1 10 28 8 1 11 11 15 1 12 11 10 1 13 8 12 1 14 17 15 ar 15 17 9 ar 16 2 16 2 17 23 10 1 18 15 18 ar 19 32 9 1 20 10 12 1 21 10 14 1 22 9 22 ar 23 4 19 2 24 16 12 1 25 16 1 1 26 12 25 1 27 18 31 1 28 18 20 ar 29 22 20 ar 30 22 6 2 31 20 33 1 32 19 14 1 33 19 3 1 34 1 34 1 35 14 30 1 36 14 29 1 37 35 3 1