[
  {
    "molid": "mol4096",
    "smiles": "Cc1cc(N)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)ncn1",
        "std_free_energy": -5.887636661529541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])ncn1",
        "std_free_energy": -4.001222133636475,
        "relative_population": 0.3207269671571515
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]cn1",
        "std_free_energy": -4.057126522064209,
        "relative_population": 0.33916766767299134
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N)nc[nH+]1",
        "std_free_energy": -4.059887409210205,
        "relative_population": 0.3401053651698571
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]