@MOLECULE 3,3'-{1,2-ethanediylbis[imino(carboxymethylene)]}bis(4-hydroxybenzoic acid) 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3991 -2.5245 0.3370 O.3 1 UNL1111111111 -0.5065 2 O 1.8150 2.4195 0.9048 O.3 1 UNL1111111111 -0.4837 3 O -4.7153 -1.4504 -0.1475 O.3 1 UNL1111111111 -0.5338 4 O 4.4901 1.4995 -1.0982 O.3 1 UNL1111111111 -0.5360 5 OXT -5.0749 -0.3125 -2.0301 O.2 1 UNL1111111111 -0.5039 6 OXT 3.9921 0.8128 -3.1599 O.2 1 UNL1111111111 -0.5017 7 O -0.5293 3.0899 2.7295 O.3 1 UNL1111111111 -0.6212 8 O 3.0721 -3.7899 1.0144 O.3 1 UNL1111111111 -0.5071 9 O -2.2081 3.7216 1.4209 O.2 1 UNL1111111111 -0.4838 10 O 0.8564 -3.7395 1.1539 O.2 1 UNL1111111111 -0.5725 11 N -2.3584 0.1120 -2.4202 N.3 1 UNL1111111111 -0.5663 12 N 1.3093 0.4724 -2.5136 N.3 1 UNL1111111111 -0.5671 13 C -1.0051 -0.1795 -2.9330 C.3 1 UNL1111111111 -0.0976 14 C -0.0834 0.9579 -2.4151 C.3 1 UNL1111111111 -0.1072 15 CA -2.7738 -0.8097 -1.3386 C.3 1 UNL1111111111 0.0105 16 CA 2.1923 1.1374 -1.5289 C.3 1 UNL1111111111 0.0016 17 C -2.1784 -0.3508 -0.0362 C.ar 1 UNL1111111111 -0.1543 18 C 2.1171 0.3873 -0.2260 C.ar 1 UNL1111111111 -0.1220 19 C -1.5263 -1.2739 0.8046 C.ar 1 UNL1111111111 0.3775 20 C 1.9834 1.0800 0.9888 C.ar 1 UNL1111111111 0.3379 21 C -2.2130 0.9830 0.3491 C.ar 1 UNL1111111111 0.0102 22 C 2.1365 -1.0042 -0.1924 C.ar 1 UNL1111111111 -0.0053 23 C -4.2944 -0.7868 -1.2479 C.2 1 UNL1111111111 0.6110 24 C 3.6206 1.1037 -2.0547 C.2 1 UNL1111111111 0.6109 25 C -1.6194 1.3840 1.5527 C.ar 1 UNL1111111111 -0.2611 26 C 2.0658 -1.6684 1.0325 C.ar 1 UNL1111111111 -0.2289 27 C -1.0300 -0.8984 2.0618 C.ar 1 UNL1111111111 -0.3428 28 C 2.0131 0.4220 2.2246 C.ar 1 UNL1111111111 -0.3059 29 C -1.0797 0.4365 2.4306 C.ar 1 UNL1111111111 0.0112 30 C 2.0673 -0.9649 2.2401 C.ar 1 UNL1111111111 -0.0216 31 C -1.5523 2.8098 1.8500 C.2 1 UNL1111111111 0.6613 32 C 1.9022 -3.1278 1.0665 C.2 1 UNL1111111111 0.6834 33 H -0.9951 -0.2064 -4.0403 H 1 UNL1111111111 0.1261 34 H -0.6071 -1.1598 -2.5864 H 1 UNL1111111111 0.1520 35 H -0.3368 1.1704 -1.3514 H 1 UNL1111111111 0.1621 36 H -0.2668 1.8938 -2.9782 H 1 UNL1111111111 0.1241 37 HA -2.4674 -1.8799 -1.5434 H 1 UNL1111111111 0.1807 38 HA 1.9184 2.2239 -1.3667 H 1 UNL1111111111 0.1829 39 H -3.0590 0.1625 -3.1595 H 1 UNL1111111111 0.2869 40 H 1.6808 0.5462 -3.4627 H 1 UNL1111111111 0.2832 41 H -2.6829 1.7284 -0.3082 H 1 UNL1111111111 0.1923 42 H 2.1757 -1.5630 -1.1345 H 1 UNL1111111111 0.1858 43 H -0.6085 -1.6490 2.7231 H 1 UNL1111111111 0.1738 44 H 1.9858 0.9914 3.1492 H 1 UNL1111111111 0.1746 45 H -0.6854 0.7552 3.3986 H 1 UNL1111111111 0.1625 46 H 2.0909 -1.5008 3.1898 H 1 UNL1111111111 0.1569 47 H -0.6410 -3.0366 0.7600 H 1 UNL1111111111 0.3854 48 H 1.3003 2.7756 1.6836 H 1 UNL1111111111 0.3591 49 H -5.7026 -1.4744 -0.0591 H 1 UNL1111111111 0.3548 50 H 5.4323 1.5128 -1.4044 H 1 UNL1111111111 0.3561 51 H -0.5209 4.0327 3.0171 H 1 UNL1111111111 0.3606 52 H 2.9730 -4.7800 1.0266 H 1 UNL1111111111 0.3552 @BOND 1 1 19 1 2 1 47 1 3 2 20 1 4 2 48 1 5 3 23 1 6 3 49 1 7 4 24 1 8 4 50 1 9 5 23 2 10 6 24 2 11 7 31 1 12 7 51 1 13 8 32 1 14 8 52 1 15 9 31 2 16 10 32 2 17 11 13 1 18 11 15 1 19 11 39 1 20 12 14 1 21 12 16 1 22 12 40 1 23 13 14 1 24 13 33 1 25 13 34 1 26 14 35 1 27 14 36 1 28 15 17 1 29 15 23 1 30 15 37 1 31 16 18 1 32 16 24 1 33 16 38 1 34 17 19 ar 35 17 21 ar 36 18 20 ar 37 18 22 ar 38 19 27 ar 39 20 28 ar 40 21 25 ar 41 21 41 1 42 22 26 ar 43 22 42 1 44 25 29 ar 45 25 31 1 46 26 30 ar 47 26 32 1 48 27 29 ar 49 27 43 1 50 28 30 ar 51 28 44 1 52 29 45 1 53 30 46 1