[
  {
    "molid": "mol322",
    "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1",
        "std_free_energy": -1.8077960014343262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1",
        "std_free_energy": -7.920003414154053,
        "relative_population": 0.22474718125895568
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1",
        "std_free_energy": -9.15821647644043,
        "relative_population": 0.7752528187410442
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCC[NH+]32)cc1",
        "std_free_energy": -9.460548400878906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]