[
  {
    "molid": "mol3105",
    "smiles": "CC(C)NCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NCCN",
        "std_free_energy": 0.9184229969978333,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]CCN",
        "std_free_energy": -8.276861190795898,
        "relative_population": 0.6299420268583096
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NCC[NH3+]",
        "std_free_energy": -7.7448930740356445,
        "relative_population": 0.3700579731416905
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]CC[NH3+]",
        "std_free_energy": -11.575024604797363,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]