@MOLECULE 4-(2-(3-nitrobenzoylamino)phenoxy)phthalic acid 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.9778 -1.5622 -1.8849 O.3 1 UNL1 -0.2998 2 O 2.0841 -1.9937 1.9282 O.2 1 UNL1 -0.4534 3 O -4.9716 -0.2966 1.1044 O.3 1 UNL1 -0.5364 4 O -4.7979 2.9240 0.2109 O.3 1 UNL1 -0.5482 5 O -3.9521 1.3424 2.2343 O.2 1 UNL1 -0.4673 6 O -3.1439 4.2553 -0.4798 O.2 1 UNL1 -0.4917 7 O 6.5753 2.2757 -0.4082 O.2 1 UNL1 -0.3926 8 O 6.4397 0.1554 -0.7585 O.2 1 UNL1 -0.3878 9 N 1.0167 -1.5481 -0.0461 N.am 1 UNL1 -0.5617 10 N 5.9722 1.2159 -0.3791 N.pl3 1 UNL1 0.6203 11 C 0.1689 -2.6695 -0.0909 C.ar 1 UNL1 0.1721 12 C -0.8974 -2.6421 -1.0157 C.ar 1 UNL1 0.0605 13 C -1.6484 -0.4700 -1.4110 C.ar 1 UNL1 0.2576 14 C -3.1479 0.6890 0.0474 C.ar 1 UNL1 0.0198 15 C 2.6361 0.0239 0.7747 C.ar 1 UNL1 -0.1570 16 C -2.5186 -0.4953 -0.3194 C.ar 1 UNL1 -0.2477 17 C -2.9146 1.8678 -0.6634 C.ar 1 UNL1 -0.1641 18 C 0.3163 -3.8090 0.7075 C.ar 1 UNL1 -0.1901 19 C -1.7864 -3.6954 -1.1626 C.ar 1 UNL1 -0.1428 20 C 1.9175 -1.2673 0.9806 C.2 1 UNL1 0.5824 21 C -1.3933 0.7015 -2.1363 C.ar 1 UNL1 -0.2471 22 C -2.0325 1.8709 -1.7511 C.ar 1 UNL1 -0.0327 23 C -0.5766 -4.8693 0.5663 C.ar 1 UNL1 -0.1107 24 C -1.6179 -4.8224 -0.3599 C.ar 1 UNL1 -0.1691 25 C 3.9471 -0.0001 0.3102 C.ar 1 UNL1 -0.0466 26 C 1.9970 1.2279 1.0726 C.ar 1 UNL1 -0.0637 27 C 4.6070 1.2181 0.1308 C.ar 1 UNL1 -0.0885 28 C 2.6762 2.4328 0.8973 C.ar 1 UNL1 -0.1668 29 C 3.9861 2.4357 0.4243 C.ar 1 UNL1 -0.0626 30 C -4.0341 0.6746 1.2395 C.2 1 UNL1 0.6370 31 C -3.5678 3.1411 -0.3165 C.2 1 UNL1 0.6476 32 H 0.9276 -0.8936 -0.8231 H 1 UNL1 0.3283 33 H -2.7121 -1.4222 0.2238 H 1 UNL1 0.1953 34 H 1.1262 -3.8740 1.4394 H 1 UNL1 0.2002 35 H -2.5924 -3.6341 -1.8933 H 1 UNL1 0.1745 36 H -0.7129 0.6799 -2.9860 H 1 UNL1 0.1826 37 H -1.8475 2.8050 -2.2925 H 1 UNL1 0.1783 38 H -0.4524 -5.7547 1.1926 H 1 UNL1 0.1603 39 H -2.3016 -5.6639 -0.4568 H 1 UNL1 0.1618 40 H 4.4530 -0.9483 0.0894 H 1 UNL1 0.1972 41 H 0.9700 1.2282 1.4483 H 1 UNL1 0.1721 42 H 2.1800 3.3761 1.1324 H 1 UNL1 0.1738 43 H 4.5271 3.3780 0.2828 H 1 UNL1 0.1869 44 H -5.6050 -0.3365 1.8665 H 1 UNL1 0.3563 45 H -5.2483 3.7504 0.5217 H 1 UNL1 0.3635 @BOND 1 36 21 1 2 37 22 1 3 21 22 ar 4 21 13 ar 5 35 19 1 6 1 13 1 7 1 12 1 8 22 17 ar 9 13 16 ar 10 19 12 ar 11 19 24 ar 12 12 11 ar 13 32 9 1 14 8 10 2 15 17 31 1 16 17 14 ar 17 6 31 2 18 39 24 1 19 7 10 2 20 10 27 1 21 24 23 ar 22 16 14 ar 23 16 33 1 24 31 4 1 25 11 9 1 26 11 18 ar 27 9 20 am 28 14 30 1 29 40 25 1 30 27 25 ar 31 27 29 ar 32 4 45 1 33 43 29 1 34 25 15 ar 35 29 28 ar 36 23 18 ar 37 23 38 1 38 18 34 1 39 15 20 1 40 15 26 ar 41 28 26 ar 42 28 42 1 43 20 2 2 44 26 41 1 45 3 30 1 46 3 44 1 47 30 5 2