[
  {
    "molid": "mol5122",
    "smiles": "Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N",
        "std_free_energy": -7.418511867523193,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2nc3ccc(N(C)C)cc3nc2cc1[NH3+]",
        "std_free_energy": -6.234236240386963,
        "relative_population": 0.0974227291470883
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1N",
        "std_free_energy": -8.206624984741211,
        "relative_population": 0.7002576134662832
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1N",
        "std_free_energy": -6.892301559448242,
        "relative_population": 0.18812842875655483
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc2[nH+]c3ccc([NH+](C)C)cc3nc2cc1N",
        "std_free_energy": 7.823819160461426,
        "relative_population": 0.12877583667479484
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc2nc3ccc(N(C)C)cc3[nH+]c2cc1[NH3+]",
        "std_free_energy": 7.762415885925293,
        "relative_population": 0.1369309065899602
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc2nc3ccc([NH+](C)C)cc3nc2cc1[NH3+]",
        "std_free_energy": 6.593428611755371,
        "relative_population": 0.44074379430221583
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1cc2nc3ccc([NH+](C)C)cc3[nH+]c2cc1N",
        "std_free_energy": 7.427114009857178,
        "relative_population": 0.1914790385227222
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1cc2[nH+]c3ccc(N(C)C)cc3nc2cc1[NH3+]",
        "std_free_energy": 8.568168640136719,
        "relative_population": 0.061174088720125086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]