[
  {
    "molid": "mol654",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21",
        "std_free_energy": -8.788166999816895,
        "relative_population": 0.9313896967146135
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)nc21",
        "std_free_energy": -3.652303457260132,
        "relative_population": 0.09231625841091591
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21",
        "std_free_energy": -5.882665634155273,
        "relative_population": 0.8588398358045595
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)nc21",
        "std_free_energy": -3.1485939025878906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]