@MOLECULE 7-chlorokynurenic acid 21 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL 4.1254 -1.2085 -0.0025 Cl 1 UNL1 -0.0702 2 O -0.9167 3.1452 0.0067 O.2 1 UNL1 -0.4504 3 OXT -3.1515 -2.3155 0.0271 O.3 1 UNL1 -0.5770 4 O -4.5147 -0.5460 -0.0259 O.2 1 UNL1 -0.4292 5 N -0.9401 -0.9290 -0.0050 N.ar 1 UNL1 -0.4120 6 C 0.2801 -0.2619 -0.0018 C.ar 1 UNL1 0.2623 7 C 0.3244 1.1455 0.0012 C.ar 1 UNL1 -0.2604 8 CA -2.1231 -0.2046 -0.0003 C.ar 1 UNL1 0.1218 9 C -0.9184 1.9341 0.0040 C.ar 1 UNL1 0.4827 10 C 1.4769 -1.0131 -0.0028 C.ar 1 UNL1 -0.3136 11 C 1.5634 1.8014 0.0022 C.ar 1 UNL1 0.0066 12 C -2.1576 1.1488 0.0025 C.ar 1 UNL1 -0.3133 13 C 2.6672 -0.3165 -0.0016 C.ar 1 UNL1 0.1259 14 C 2.7459 1.0783 0.0006 C.ar 1 UNL1 -0.2628 15 C -3.3976 -0.9790 -0.0029 C.2 1 UNL1 0.6127 16 H -0.9699 -1.9443 -0.0045 H 1 UNL1 0.3415 17 H 1.4501 -2.1003 -0.0042 H 1 UNL1 0.1837 18 H 1.5771 2.8987 0.0043 H 1 UNL1 0.1834 19 H -3.0932 1.7119 0.0045 H 1 UNL1 0.2100 20 H 3.7095 1.5861 0.0011 H 1 UNL1 0.1841 21 HXT -3.9714 -2.8727 0.0171 H 1 UNL1 0.3743 @BOND 1 4 15 2 2 5 16 1 3 5 6 ar 4 5 8 ar 5 17 10 1 6 15 8 1 7 15 3 1 8 10 6 ar 9 10 13 ar 10 1 13 1 11 6 7 ar 12 13 14 ar 13 8 12 ar 14 14 20 1 15 14 11 ar 16 7 11 ar 17 7 9 ar 18 11 18 1 19 12 9 ar 20 12 19 1 21 9 2 2 22 21 3 1