[
  {
    "molid": "mol7402",
    "smiles": "CN(C)c1ncc([N+](=O)[O-])c(NC2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc([N+](=O)[O-])c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
        "std_free_energy": -6.941389560699463,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ncc([N+](=O)[O-])c([NH2+][C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
        "std_free_energy": 4.957183837890625,
        "relative_population": 0.44876162511938733
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ncc([N+](=O)[O-])c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH+]1",
        "std_free_energy": 6.443449974060059,
        "relative_population": 0.10151694281690721
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c[nH+]1",
        "std_free_energy": 5.8132805824279785,
        "relative_population": 0.19064157616039148
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc([N+](=O)[O-])c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
        "std_free_energy": 5.506539344787598,
        "relative_population": 0.2590798559033141
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]