[
  {
    "molid": "mol4893",
    "smiles": "COc1ncc2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncc2[nH]cnc2n1",
        "std_free_energy": -6.923124313354492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc2nc[nH]c2c[nH+]1",
        "std_free_energy": 3.395028829574585,
        "relative_population": 0.4011751034436546
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncc2[nH]cnc2[nH+]1",
        "std_free_energy": 3.7490625381469727,
        "relative_population": 0.28156527131001347
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": 3.629706382751465,
        "relative_population": 0.3172596252463319
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ncc2[n-]cnc2n1",
        "std_free_energy": -1.1293931007385254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.4400001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.44000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]