[
  {
    "molid": "mol29340",
    "smiles": "N=C(N)NOCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=[NH2+])NOCC[C@H](N)C(=O)[O-]",
        "std_free_energy": -10.121501922607422,
        "relative_population": 0.4634747787418362
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N=C(N)NOCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -10.267805099487305,
        "relative_population": 0.536493875103116
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.003379821777344,
        "relative_population": 0.9998312011025013
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[NH2+])NOCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -1.2797069549560547,
        "relative_population": 0.9999999374646248
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C(N)NOCC[C@H](N)C(=O)[O-]",
        "std_free_energy": -5.278111934661865,
        "relative_population": 0.9999388086542803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]