[
  {
    "molid": "mol1266",
    "smiles": "CN(C)CCc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCc1ccncc1",
        "std_free_energy": -2.5616140365600586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCc1cc[nH+]cc1",
        "std_free_energy": -5.628520965576172,
        "relative_population": 0.06163710376728843
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCc1ccncc1",
        "std_free_energy": -8.351393699645996,
        "relative_population": 0.9383628962327115
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCc1cc[nH+]cc1",
        "std_free_energy": -2.875791311264038,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.65999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]