[
  {
    "molid": "mol15331",
    "smiles": "CN(C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12",
        "std_free_energy": -8.343536376953125,
        "relative_population": 0.7484835198162398
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12",
        "std_free_energy": -6.964125633239746,
        "relative_population": 0.18841339197584372
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12",
        "std_free_energy": -5.8702569007873535,
        "relative_population": 0.06310308820791642
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(F)ccc([N+](=O)[O-])c12",
        "std_free_energy": -4.5910210609436035,
        "relative_population": 0.37976871970505516
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(F)ccc([N+](=O)[O-])c12",
        "std_free_energy": -5.080591678619385,
        "relative_population": 0.6196365229067576
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4099998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.40999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]