[
  {
    "molid": "mol24477",
    "smiles": "CCNCc1cccc(CNCC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNCc1cccc(CNCC)n1",
        "std_free_energy": 0.47435253858566284,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNCc1cccc(CNCC)[nH+]1",
        "std_free_energy": -4.868981838226318,
        "relative_population": 0.054612667915638125
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNCc1cccc(C[NH2+]CC)n1",
        "std_free_energy": -7.720310688018799,
        "relative_population": 0.9453873320843619
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH2+]Cc1cccc(C[NH2+]CC)n1",
        "std_free_energy": -13.868167877197266,
        "relative_population": 0.9999065702495558
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.84,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]