@MOLECULE 4-nitrophenyl hexopyranosiduronic acid 34 35 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.1086 0.4061 -0.0753 O.3 1 UNL1 -0.4342 2 O 0.1050 -1.4894 -0.2355 O.3 1 UNL1 -0.3636 3 O -4.5529 -1.6961 -0.4481 O.3 1 UNL1 -0.5517 4 O -2.1956 -2.9671 0.7330 O.3 1 UNL1 -0.5472 5 O -4.5905 1.0467 0.4737 O.3 1 UNL1 -0.5337 6 O -2.0798 3.5146 0.3630 O.co2 1 UNL1 -0.4144 7 O -1.9978 2.3736 -1.5748 O.co2 1 UNL1 -0.0866 8 O 5.5702 1.3437 0.8341 O.2 1 UNL1 -0.4036 9 O 6.1482 -0.1757 -0.5758 O.2 1 UNL1 -0.4059 10 N 5.3122 0.4045 0.0986 N.pl3 1 UNL1 0.6385 11 C -3.5195 -1.0998 0.3035 C.3 1 UNL1 0.0730 12 C -2.1828 -1.7842 -0.0321 C.3 1 UNL1 0.0291 13 C -3.5286 0.3730 -0.1583 C.3 1 UNL1 0.0750 14 C -0.9956 -0.9142 0.4367 C.3 1 UNL1 0.2679 15 C -2.2645 1.0871 0.3496 C.3 1 UNL1 0.0314 16 C -2.1034 2.5019 -0.2869 C.2 1 UNL1 0.4746 17 C 1.3355 -0.9261 -0.0987 C.ar 1 UNL1 0.3142 18 C 2.3324 -1.6609 -0.7640 C.ar 1 UNL1 -0.2700 19 C 1.6195 0.2388 0.6162 C.ar 1 UNL1 -0.2940 20 C 3.6411 -1.2148 -0.7006 C.ar 1 UNL1 -0.0200 21 C 2.9371 0.6768 0.6769 C.ar 1 UNL1 -0.0140 22 C 3.9377 -0.0518 0.0254 C.ar 1 UNL1 -0.1525 23 H -4.6112 -2.6563 -0.2384 H 1 UNL1 0.3405 24 H -1.4450 -3.5513 0.4841 H 1 UNL1 0.3366 25 H -5.4463 0.6200 0.2300 H 1 UNL1 0.3436 26 H -3.7643 -1.1966 1.3875 H 1 UNL1 0.1594 27 H -2.1066 -2.0280 -1.1168 H 1 UNL1 0.1676 28 H -3.6507 0.4410 -1.2643 H 1 UNL1 0.1643 29 H -0.8285 -0.8937 1.5321 H 1 UNL1 0.1439 30 H -2.2731 1.2160 1.4599 H 1 UNL1 0.1814 31 H 2.0655 -2.5589 -1.3185 H 1 UNL1 0.1830 32 H 0.8336 0.8163 1.0999 H 1 UNL1 0.1892 33 H 4.4438 -1.7627 -1.2110 H 1 UNL1 0.1890 34 H 3.1928 1.5898 1.2290 H 1 UNL1 0.1893 @BOND 1 7 16 ar 2 31 18 1 3 28 13 1 4 33 20 1 5 27 12 1 6 18 20 ar 7 18 17 ar 8 20 22 ar 9 9 10 2 10 3 23 1 11 3 11 1 12 16 15 1 13 16 6 ar 14 2 17 1 15 2 14 1 16 13 11 1 17 13 15 1 18 13 5 1 19 17 19 ar 20 1 15 1 21 1 14 1 22 12 11 1 23 12 14 1 24 12 4 1 25 22 10 1 26 22 21 ar 27 10 8 2 28 25 5 1 29 11 26 1 30 15 30 1 31 14 29 1 32 24 4 1 33 19 21 ar 34 19 32 1 35 21 34 1