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smiles="[H:26][C:8]1=[C:9]([C@:22]2([C@@:21]([C:18]([C:20]([N+:23]2([C:19]1([H:45])[H:46])[O-:2])([H:47])[H:48])([H:43])[H:44])([H:49])[O:6][H:25])[H:50])[C:11]([H:30])([H:31])[O:3][C:7](=[O:1])[C:16]([C:17]([H:42])([C:13]([H:35])([H:36])[H:37])[C:14]([H:38])([H:39])[H:40])([C:15]([H:41])([C:12]([H:32])([H:33])[H:34])[O:4][C:10]([H:27])([H:28])[H:29])[O:5][H:24]" energy=-30817.79877258926 dipole="0.6482959389686584 0.22749409079551697 -0.05685746669769287" config_type="SPICE PubChem Set 2 Single Points Dataset v1.3" pbc="F F F" O -0.15433440 2.07501841 -1.98639762 0 -0.58392233 0.04069487 -0.02742181 -0.03031210 1.12044883 -0.75332123 2.00542164 O -1.44677925 1.15927112 3.42292523 0 -0.72715908 0.01763177 -0.00790130 0.03121247 -11.80768967 -9.67262745 0.01512229 O 1.25075042 1.57249904 -0.26915118 0 -0.36461985 0.04250519 0.01094188 -0.00176051 -0.80568200 -1.43757963 -0.69597793 O 2.31497169 -0.94298190 -0.54537272 0 -0.38252202 -0.02601892 -0.04104450 0.02302538 -1.94706666 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