[
  {
    "molid": "mol17029",
    "smiles": "O=c1ccn(CCN2CCCCC2)c(CO)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1ccn(CCN2CCCCC2)c(CO)c1O",
        "std_free_energy": -4.56342887878418,
        "relative_population": 0.6499036291741019
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1[O-]",
        "std_free_energy": -3.9448132514953613,
        "relative_population": 0.35009637082589806
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1ccn(CC[NH+]2CCCCC2)c(CO)c1O",
        "std_free_energy": -9.006376266479492,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OCc1c(O)c(=[OH+])ccn1CC[NH+]1CCCCC1",
        "std_free_energy": 1.8258014917373657,
        "relative_population": 0.8947930097328876
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=c1ccn(CC[NH+]2CCCCC2)c(C[OH2+])c1O",
        "std_free_energy": 3.9946634769439697,
        "relative_population": 0.10228166532177191
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1ccn(CCN2CCCCC2)c(CO)c1[O-]",
        "std_free_energy": 2.509514808654785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]