[
  {
    "molid": "mol13585",
    "smiles": "NCCc1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCc1ccncc1",
        "std_free_energy": -1.959856390953064,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1ccncc1",
        "std_free_energy": -8.487878799438477,
        "relative_population": 0.9406855672834752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCc1cc[nH+]cc1",
        "std_free_energy": -5.724122524261475,
        "relative_population": 0.0593144327165248
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCc1cc[nH+]cc1",
        "std_free_energy": -4.572738170623779,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.98000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]