[
  {
    "molid": "mol3237",
    "smiles": "CC(=CC(C)=Nc1ccccc1)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=CC(C)=Nc1ccccc1)Nc1ccccc1",
        "std_free_energy": -5.046746253967285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=CC(C)=Nc1ccccc1)[NH2+]c1ccccc1",
        "std_free_energy": -4.777772426605225,
        "relative_population": 0.08539554879081307
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=CC(C)=[NH+]c1ccccc1)Nc1ccccc1",
        "std_free_energy": -7.148970127105713,
        "relative_population": 0.914604451209187
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.2199998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.21999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]