[
  {
    "molid": "mol4908",
    "smiles": "c1ccc(-c2nc3ncncc3[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nc3ncncc3[nH]2)cc1",
        "std_free_energy": -6.501047611236572,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2nc3nc[nH+]cc3[nH]2)cc1",
        "std_free_energy": 3.157862901687622,
        "relative_population": 0.42220745113019176
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2nc3[nH+]cncc3[nH]2)cc1",
        "std_free_energy": 3.312364101409912,
        "relative_population": 0.3617652728166853
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH]c3cncnc3[nH+]2)cc1",
        "std_free_energy": 3.8279550075531006,
        "relative_population": 0.2160272760531229
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(-c2nc3ncncc3[n-]2)cc1",
        "std_free_energy": -3.0293188095092773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0900002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]