[
  {
    "molid": "mol14731",
    "smiles": "CN(C)CCCNc1ccnc2c([N+](=O)[O-])cccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12",
        "std_free_energy": -6.976221084594727,
        "relative_population": 0.18093396607730894
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -7.276742935180664,
        "relative_population": 0.24436279529938887
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1ccnc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -8.131942749023438,
        "relative_population": 0.5747032386233021
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1cc[nH+]c2c([N+](=O)[O-])cccc12",
        "std_free_energy": -9.487632751464844,
        "relative_population": 0.7892490811415066
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1ccnc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -8.167227745056152,
        "relative_population": 0.2107509188571411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9099998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.90999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]