[
  {
    "molid": "mol2187",
    "smiles": "COc1ccnc(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(N)c1",
        "std_free_energy": -4.372477054595947,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccnc([NH3+])c1",
        "std_free_energy": -5.6180877685546875,
        "relative_population": 0.25738692882338
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(N)c1",
        "std_free_energy": -6.677682399749756,
        "relative_population": 0.74261307117662
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c([NH3+])c1",
        "std_free_energy": 10.737831115722656,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -6.94000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]