[
  {
    "molid": "mol7140",
    "smiles": "CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)n1",
        "std_free_energy": -6.5312180519104,
        "relative_population": 0.9999922377084892
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc(N(C)C)c([N+](=O)[O-])c(O)[nH+]1",
        "std_free_energy": 9.155532836914062,
        "relative_population": 0.2840265685767179
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)c([N+](=O)[O-])c(N(C)C)[nH+]1",
        "std_free_energy": 9.917993545532227,
        "relative_population": 0.13250323715599832
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1nc(O)c([N+](=O)[O-])c([NH+](C)C)n1",
        "std_free_energy": 9.110036849975586,
        "relative_population": 0.29724709780773206
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH+](C)C)nc(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.333597183227539,
        "relative_population": 0.23769858911976874
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+](C)c1nc([O-])c([N+](=O)[O-])c([NH+](C)C)[nH+]1",
        "std_free_energy": 14.721466064453125,
        "relative_population": 0.7652155859638143
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CN(C)c1nc(O)c([N+](=O)[O-])c([NH+](C)C)[nH+]1",
        "std_free_energy": 16.925485610961914,
        "relative_population": 0.08444817725761679
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc([O-])c([N+](=O)[O-])c(N(C)C)n1",
        "std_free_energy": -4.531551361083984,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]