[
  {
    "molid": "mol292",
    "smiles": "C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21",
        "std_free_energy": -1.518892526626587,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)[NH+]1CCC[C@@H]21",
        "std_free_energy": -7.347835063934326,
        "relative_population": 0.11907146440308905
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21",
        "std_free_energy": -9.349087715148926,
        "relative_population": 0.880928535596911
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=C[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[NH+]1CCC[C@@H]21",
        "std_free_energy": -10.29442024230957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]