[
  {
    "molid": "mol3423",
    "smiles": "CC(C)NCC(O)c1cccc(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)c1cccc(N)c1",
        "std_free_energy": -1.8767529726028442,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](O)c1cccc(N)c1",
        "std_free_energy": -9.205299377441406,
        "relative_population": 0.9508382601128417
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]C[C@H](O)c1cccc([NH3+])c1",
        "std_free_energy": -3.7552857398986816,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.60000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]