[
  {
    "molid": "mol14941",
    "smiles": "C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(CNCCc1nnn[nH]1)NCCc1nnn[nH]1",
        "std_free_energy": -6.100699424743652,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(C[NH2+]CCc1nnn[nH]1)NCCc1nnn[nH]1",
        "std_free_energy": -4.2981085777282715,
        "relative_population": 0.997883910561783
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "C(C[NH2+]CCc1nnn[nH]1)[NH2+]CCc1nnn[nH]1",
        "std_free_energy": 3.680854558944702,
        "relative_population": 0.9737968551809861
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C(CNCCc1nnn[n-]1)NCCc1nnn[n-]1",
        "std_free_energy": 0.9211828708648682,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C(CNCCc1nnn[nH]1)NCCc1nnn[n-]1",
        "std_free_energy": -7.095566749572754,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.10999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3299999,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]