@MOLECULE diethyl 2,2'-(1,3,6,8-tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)diacetate 47 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.5124 -0.8772 2.2568 O.2 1 UNL1 -0.4527 2 O 3.5607 -0.8091 2.2971 O.2 1 UNL1 -0.4521 3 O -3.4908 -0.9680 -2.2651 O.2 1 UNL1 -0.4519 4 O 3.5827 -0.9018 -2.2235 O.2 1 UNL1 -0.4535 5 O -4.6233 1.4349 -0.0196 O.3 1 UNL1 -0.4087 6 O 4.6398 1.4974 -0.0315 O.3 1 UNL1 -0.4009 7 O -6.7370 0.6774 -0.0059 O.2 1 UNL1 -0.5085 8 O 6.7745 0.8051 -0.0301 O.2 1 UNL1 -0.5091 9 N -3.4916 -0.9586 -0.0031 N.ar 1 UNL1 -0.5207 10 N 3.5624 -0.9000 0.0376 N.ar 1 UNL1 -0.5231 11 C -0.6693 -0.8903 0.0109 C.ar 1 UNL1 0.0153 12 C 0.7383 -0.8793 0.0216 C.ar 1 UNL1 0.0181 13 C -1.3663 -0.8713 1.2468 C.ar 1 UNL1 -0.1159 14 C 1.4217 -0.8494 1.2657 C.ar 1 UNL1 -0.1150 15 C -1.3528 -0.9223 -1.2330 C.ar 1 UNL1 -0.1151 16 C 1.4354 -0.9002 -1.2145 C.ar 1 UNL1 -0.1157 17 C -2.8482 -0.8867 1.2478 C.ar 1 UNL1 0.5855 18 C 2.9039 -0.8368 1.2827 C.ar 1 UNL1 0.5863 19 C -2.8352 -0.9373 -1.2501 C.ar 1 UNL1 0.5862 20 C 2.9155 -0.8882 -1.2149 C.ar 1 UNL1 0.5853 21 C -0.6896 -0.8403 2.4434 C.ar 1 UNL1 -0.0707 22 C 0.7280 -0.8293 2.4531 C.ar 1 UNL1 -0.0694 23 C -0.6596 -0.9402 -2.4207 C.ar 1 UNL1 -0.0709 24 C 0.7581 -0.9288 -2.4109 C.ar 1 UNL1 -0.0690 25 C -4.9547 -0.9338 -0.0028 C.3 1 UNL1 -0.1373 26 C 5.0258 -0.8528 0.0362 C.3 1 UNL1 -0.1363 27 C -5.5518 0.4586 -0.0093 C.2 1 UNL1 0.5820 28 C 5.5968 0.5501 -0.0113 C.2 1 UNL1 0.5739 29 C -5.1567 2.7756 -0.0308 C.3 1 UNL1 0.0047 30 C 5.1099 2.8698 -0.0797 C.3 1 UNL1 -0.2951 31 C -3.9299 3.6716 -0.0425 C.3 1 UNL1 -0.4631 32 C 3.9270 3.6900 -0.0801 C.3 1 UNL1 0.2080 33 H -1.2373 -0.8265 3.3937 H 1 UNL1 0.1903 34 H 1.2612 -0.8066 3.4112 H 1 UNL1 0.1900 35 H -1.1930 -0.9656 -3.3785 H 1 UNL1 0.1901 36 H 1.3053 -0.9450 -3.3614 H 1 UNL1 0.1903 37 H -5.3441 -1.4748 0.9036 H 1 UNL1 0.2033 38 H -5.3471 -1.4881 -0.8988 H 1 UNL1 0.2032 39 H 5.4241 -1.4211 -0.8496 H 1 UNL1 0.2057 40 H 5.4260 -1.3644 0.9541 H 1 UNL1 0.2054 41 H -5.7842 2.8894 -0.9327 H 1 UNL1 0.1389 42 H -5.7794 2.9074 0.8716 H 1 UNL1 0.1390 43 H 5.7785 3.0364 0.7904 H 1 UNL1 0.1883 44 H 5.7397 2.9830 -0.9900 H 1 UNL1 0.1884 45 H -3.2987 3.4989 0.8367 H 1 UNL1 0.1590 46 H -3.3074 3.4883 -0.9296 H 1 UNL1 0.1592 47 H -4.2205 4.7299 -0.0486 H 1 UNL1 0.1579 @BOND 1 35 23 1 2 36 24 1 3 23 24 ar 4 23 15 ar 5 24 16 ar 6 3 19 2 7 4 20 2 8 19 15 ar 9 19 9 ar 10 15 11 ar 11 20 16 ar 12 20 10 ar 13 16 12 ar 14 44 30 1 15 41 29 1 16 46 31 1 17 38 25 1 18 39 26 1 19 32 30 1 20 30 6 1 21 30 43 1 22 47 31 1 23 31 29 1 24 31 45 1 25 6 28 1 26 29 5 1 27 29 42 1 28 8 28 2 29 5 27 1 30 28 26 1 31 27 7 2 32 27 25 1 33 9 25 1 34 9 17 ar 35 25 37 1 36 11 12 ar 37 11 13 ar 38 12 14 ar 39 26 10 1 40 26 40 1 41 10 18 ar 42 13 17 ar 43 13 21 ar 44 17 1 2 45 14 18 ar 46 14 22 ar 47 18 2 2 48 21 22 ar 49 21 33 1 50 22 34 1