[
  {
    "molid": "mol28002",
    "smiles": "CNCCC(=N)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCC(=N)N",
        "std_free_energy": 1.091892957687378,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]CCC(=N)N",
        "std_free_energy": -7.457375526428223,
        "relative_population": 0.07453459082638728
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNCCC(N)=[NH2+]",
        "std_free_energy": -9.976408958435059,
        "relative_population": 0.9254654091736126
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCC(N)=[NH2+]",
        "std_free_energy": -12.682320594787598,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.73000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]