[
  {
    "molid": "mol4847",
    "smiles": "Nc1ncc2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2[nH]cnc2n1",
        "std_free_energy": -7.764583587646484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2nc[nH]c2c[nH+]1",
        "std_free_energy": -0.2952696979045868,
        "relative_population": 0.2257592120928978
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": -0.40777575969696045,
        "relative_population": 0.252642402456797
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2[nH]cnc2n1",
        "std_free_energy": -0.48203080892562866,
        "relative_population": 0.2721164525638782
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc2[nH]cnc2[nH+]1",
        "std_free_energy": -0.3951871991157532,
        "relative_population": 0.24948193288642706
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1nc2[nH+]c[nH]c2c[nH+]1",
        "std_free_energy": 16.932098388671875,
        "relative_population": 0.11865712435934354
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1ncc2[nH]c[nH+]c2[nH+]1",
        "std_free_energy": 15.872696876525879,
        "relative_population": 0.3422835675498509
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1ncc2[nH]cnc2[nH+]1",
        "std_free_energy": 16.730640411376953,
        "relative_population": 0.1451395950154674
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Nc1[nH+]cc2[nH]cnc2[nH+]1",
        "std_free_energy": 16.894203186035156,
        "relative_population": 0.12323994517752838
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]c1nc2nc[nH]c2c[nH+]1",
        "std_free_energy": 16.837852478027344,
        "relative_population": 0.1303839992587868
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[NH3+]c1ncc2[nH]c[nH+]c2n1",
        "std_free_energy": 16.764583587646484,
        "relative_population": 0.14029576863902296
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncc2[n-]cnc2n1",
        "std_free_energy": -0.20987439155578613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.9300003,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.28,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]