[
  {
    "molid": "mol3168",
    "smiles": "CC(O)CN(CCCN(C)C)CC(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](O)CN(CCCN(C)C)C[C@H](C)O",
        "std_free_energy": -2.1543705463409424,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](O)C[NH+](CCCN(C)C)C[C@H](C)O",
        "std_free_energy": -7.674928188323975,
        "relative_population": 0.32195559728614004
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](O)CN(CCC[NH+](C)C)C[C@H](C)O",
        "std_free_energy": -8.419727325439453,
        "relative_population": 0.67804440271386
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](O)C[NH+](CCC[NH+](C)C)C[C@H](C)O",
        "std_free_energy": -9.772035598754883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]