[
  {
    "molid": "mol5137",
    "smiles": "C1N2CN3CN1CN(C2)C3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1N2CN3CN1CN(C2)C3",
        "std_free_energy": -7.011101245880127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1N2CN3CN1C[NH+](C2)C3",
        "std_free_energy": -2.4689183235168457,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1N2C[NH+]3CN1C[NH+](C2)C3",
        "std_free_energy": 15.643241882324219,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C1N2C[NH+]3C[NH+]1C[NH+](C2)C3",
        "std_free_energy": 16.044647216796875,
        "relative_population": 1.0
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "C1[NH+]2C[NH+]3C[NH+]1C[NH+](C2)C3",
        "std_free_energy": 15.11772346496582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9499998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.13000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.7,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Datawarrior"
      }
    ]
  }
]