[
  {
    "molid": "mol3610",
    "smiles": "Cc1cncc(C)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cncc(C)c1N",
        "std_free_energy": -3.7560346126556396,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]cc(C)c1N",
        "std_free_energy": -9.705190658569336,
        "relative_population": 0.6514930245723983
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cncc(C)c1[NH3+]",
        "std_free_energy": -9.079582214355469,
        "relative_population": 0.3485069754276017
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.52999973297119,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]