[
  {
    "molid": "mol15211",
    "smiles": "OCCN(CCO)Cc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN(CCO)Cc1nc2ccccc2[nH]1",
        "std_free_energy": -8.687589645385742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCN(CCO)Cc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -5.9603962898254395,
        "relative_population": 0.20832147053969832
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH+](CCO)Cc1nc2ccccc2[nH]1",
        "std_free_energy": -7.295469284057617,
        "relative_population": 0.7916785294603017
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCC[NH+](CCO)Cc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 1.983884334564209,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9299998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.92999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]