[
  {
    "molid": "mol29946",
    "smiles": "CCN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)=CN3C2CC2)CC1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1",
        "std_free_energy": -8.12541389465332,
        "relative_population": 0.9584903104065295
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1",
        "std_free_energy": -5.826915740966797,
        "relative_population": 0.8430396843831252
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN1CC[NH+](c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1",
        "std_free_energy": -3.9853644371032715,
        "relative_population": 0.13368185066947483
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1",
        "std_free_energy": -3.9436426162719727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]