[
  {
    "molid": "mol341",
    "smiles": "CO[C@@]1(C(F)(F)F)[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": "CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21",
        "std_free_energy": -2.1373114585876465,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@]1(C(F)(F)F)[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": -7.6429948806762695,
        "relative_population": 0.17959630757978634
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@@]1(C(F)(F)F)[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)N1CCC[C@@H]21",
        "std_free_energy": -9.162079811096191,
        "relative_population": 0.8204036924202136
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CO[C@@]1(C(F)(F)F)[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": -9.344983100891113,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]