@MOLECULE 1-(4-nitrophenyl)-l-proline 29 30 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.4315 0.3039 0.7014 C.3 1 UNL1 0.0185 2 C -0.7371 -1.5300 -0.2303 C.ar 1 UNL1 -0.3208 3 C -0.4350 0.7499 0.6005 C.ar 1 UNL1 -0.3314 4 C -2.0977 -1.3085 -0.3272 C.ar 1 UNL1 0.0120 5 C -1.7974 0.9601 0.5068 C.ar 1 UNL1 0.0159 6 C 0.1194 -0.5051 0.2444 C.ar 1 UNL1 0.3083 7 C -2.6320 -0.0675 0.0454 C.ar 1 UNL1 -0.1940 8 O 2.6070 1.0423 -1.6453 O.2 1 UNL1 -0.4685 9 O -4.5034 1.2179 0.3552 O.2 1 UNL1 -0.4227 10 C 2.1267 -1.9481 -0.1371 C.3 1 UNL1 -0.0682 11 C 3.7903 -0.4160 0.8285 C.3 1 UNL1 -0.2732 12 C 3.6433 -1.6918 -0.0182 C.3 1 UNL1 -0.2809 13 O 2.4599 2.5467 -0.0010 O.3 1 UNL1 -0.5639 14 C 2.5075 1.2775 -0.4746 C.2 1 UNL1 0.5855 15 H 2.5092 3.2437 -0.7032 H 1 UNL1 0.3629 16 O -4.7517 -0.7312 -0.5185 O.2 1 UNL1 -0.4231 17 N 1.4591 -0.7604 0.4402 N.pl3 1 UNL1 -0.4254 18 N -4.0530 0.1543 -0.0463 N.pl3 1 UNL1 0.6502 19 H 2.1573 0.8482 1.6447 H 1 UNL1 0.1856 20 H 1.8291 -2.1037 -1.1971 H 1 UNL1 0.1484 21 H 1.8165 -2.8423 0.4468 H 1 UNL1 0.1488 22 H -0.3331 -2.4959 -0.5171 H 1 UNL1 0.1678 23 H 0.2034 1.5573 0.9516 H 1 UNL1 0.1749 24 H 4.6320 0.2108 0.4898 H 1 UNL1 0.1593 25 H 3.9945 -0.6636 1.8868 H 1 UNL1 0.1600 26 H -2.7638 -2.0984 -0.6957 H 1 UNL1 0.1808 27 H -2.2304 1.9279 0.7882 H 1 UNL1 0.1819 28 H 4.1629 -2.5460 0.4449 H 1 UNL1 0.1515 29 H 4.0940 -1.5525 -1.0187 H 1 UNL1 0.1597 @BOND 1 8 14 2 2 20 10 1 3 29 12 1 4 15 13 1 5 26 4 1 6 16 18 2 7 22 2 1 8 14 13 1 9 14 1 1 10 4 2 ar 11 4 7 ar 12 2 6 ar 13 10 12 1 14 10 17 1 15 10 21 1 16 18 7 1 17 18 9 2 18 12 28 1 19 12 11 1 20 7 5 ar 21 6 17 1 22 6 3 ar 23 17 1 1 24 24 11 1 25 5 3 ar 26 5 27 1 27 3 23 1 28 1 11 1 29 1 19 1 30 11 25 1