[
  {
    "molid": "mol30032",
    "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3C3[C@@H](O)CCN32)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1",
        "std_free_energy": -7.904262542724609,
        "relative_population": 0.13937200475730424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CCN32)cc1",
        "std_free_energy": -9.719446182250977,
        "relative_population": 0.8560512886373866
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3[C@@H](O)CC[NH+]32)cc1",
        "std_free_energy": -9.057218551635742,
        "relative_population": 0.9991270264968471
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]