[
  {
    "molid": "mol4895",
    "smiles": "COc1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc2ncncc2[nH]1",
        "std_free_energy": -6.254106521606445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 2.3851306438446045,
        "relative_population": 0.41079994009663406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH]c2cncnc2[nH+]1",
        "std_free_energy": 3.26774263381958,
        "relative_population": 0.16994831174480826
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 2.3647654056549072,
        "relative_population": 0.4192517481585577
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1nc2ncncc2[n-]1",
        "std_free_energy": -3.4748706817626953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1400001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]