[
  {
    "molid": "mol6991",
    "smiles": "C=CCn1c(C)cc(C)nc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCn1c(C)cc(C)nc1=N",
        "std_free_energy": -0.8163884878158569,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCn1c(C)cc(C)[nH+]c1=N",
        "std_free_energy": -8.194714546203613,
        "relative_population": 0.30048351803273593
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCn1c(C)cc(C)nc1=[NH2+]",
        "std_free_energy": -9.039710998535156,
        "relative_population": 0.699516481967264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]