[
  {
    "molid": "mol4694",
    "smiles": "c1cc2nccnc2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc2nccnc2cn1",
        "std_free_energy": -12.411895751953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cnc2c[nH+]ccc2n1",
        "std_free_energy": -1.5954711437225342,
        "relative_population": 0.43336526744251636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc2ncc[nH+]c2cn1",
        "std_free_energy": -1.260854959487915,
        "relative_population": 0.31012168785718613
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1cc2[nH+]ccnc2cn1",
        "std_free_energy": -1.0710697174072266,
        "relative_population": 0.2565130447002975
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]