[
  {
    "molid": "mol116",
    "smiles": "CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",
        "std_free_energy": -3.790961742401123,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",
        "std_free_energy": -9.007026672363281,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccc([C@@H](O)CCCN2CCC(C([O-])(c3ccccc3)c3ccccc3)CC2)cc1",
        "std_free_energy": 10.886592864990234,
        "relative_population": 0.8536012608539444
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccc([C@@H]([O-])CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",
        "std_free_energy": 12.649723052978516,
        "relative_population": 0.14639873914605556
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(C)c1ccc([C@@H]([O-])CCCN2CCC(C([O-])(c3ccccc3)c3ccccc3)CC2)cc1",
        "std_free_energy": 14.591691017150879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 14.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]