[
  {
    "molid": "mol153",
    "smiles": "CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1",
        "std_free_energy": -3.386690139770508,
        "relative_population": 0.3452688823826001
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1",
        "std_free_energy": -4.0265913009643555,
        "relative_population": 0.6547311176173999
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1",
        "std_free_energy": -8.662586212158203,
        "relative_population": 1.0
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@@H](CCc1ccccc1)[NH2+]C[C@@H]([OH2+])c1ccc(O)c(C(N)=O)c1",
        "std_free_energy": 2.6707823276519775,
        "relative_population": 0.9997686736590816
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc([O-])c(C(N)=O)c1",
        "std_free_energy": 2.4761528968811035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]