[
  {
    "molid": "mol13240",
    "smiles": "CC1(C)CC(NCCO)CC(C)(C)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)CC(NCCO)CC(C)(C)N1",
        "std_free_energy": 0.6031001806259155,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)CC([NH2+]CCO)CC(C)(C)N1",
        "std_free_energy": -8.20108699798584,
        "relative_population": 0.43892751377811234
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)CC(NCCO)CC(C)(C)[NH2+]1",
        "std_free_energy": -8.446602821350098,
        "relative_population": 0.5610724862218877
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)CC([NH2+]CCO)CC(C)(C)[NH2+]1",
        "std_free_energy": -10.89668083190918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.42000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]