[
  {
    "molid": "mol4187",
    "smiles": "CCNc1ccnc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ccnc(O)n1",
        "std_free_energy": -7.942463397979736,
        "relative_population": 0.9999976253312166
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1ccnc(O)[nH+]1",
        "std_free_energy": -0.4381539225578308,
        "relative_population": 0.2718054661838195
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1cc[nH+]c(O)n1",
        "std_free_energy": -0.7717326879501343,
        "relative_population": 0.37942819822952467
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH2+]c1ccnc(O)n1",
        "std_free_energy": -0.687469482421875,
        "relative_population": 0.3487663355866558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]