[
  {
    "molid": "mol30098",
    "smiles": "COC1(OC)CCN2C1[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]1[C@@H]2c1ccc(C(=N)N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1(OC)CCN2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21",
        "std_free_energy": -1.9213511943817139,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC1(OC)CC[NH+]2[C@@H](c3ccc(C(=N)N)cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21",
        "std_free_energy": -7.04476261138916,
        "relative_population": 0.06019463174577489
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC1(OC)CCN2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21",
        "std_free_energy": -9.788765907287598,
        "relative_population": 0.9359728508724575
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC1(OC)CC[NH+]2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]21",
        "std_free_energy": -7.4944844245910645,
        "relative_population": 0.9996634465760971
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]