[
  {
    "molid": "mol337",
    "smiles": "COC1(OC)CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC1(OC)CCN2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1",
        "std_free_energy": -9.698938369750977,
        "relative_population": 0.9432500722144483
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC1(OC)CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1",
        "std_free_energy": -6.888261318206787,
        "relative_population": 0.056749927785551615
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC1(OC)CC[NH+]2[C@H]1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(N)=[NH2+])cc1",
        "std_free_energy": -7.890440940856934,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]