[
  {
    "molid": "mol705",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21",
        "std_free_energy": -7.898157119750977,
        "relative_population": 0.9359553075900944
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN(C)CC3)cc21",
        "std_free_energy": -3.0983469486236572,
        "relative_population": 0.07093050198101289
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21",
        "std_free_energy": -5.668430805206299,
        "relative_population": 0.9268432050364386
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21",
        "std_free_energy": -4.485806465148926,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.01999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]