[
  {
    "molid": "mol13489",
    "smiles": "CCN(C)N(CC)CC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(C)[NH+](CC)CC",
        "std_free_energy": -5.08828592300415,
        "relative_population": 0.4710160356136346
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)[NH+](C)CC",
        "std_free_energy": -5.204351902008057,
        "relative_population": 0.5289839643863654
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](C)[NH+](CC)CC",
        "std_free_energy": -4.153747081756592,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3000002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.15000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]