[
  {
    "molid": "mol17500",
    "smiles": "CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1",
        "std_free_energy": -4.008660793304443,
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        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1",
        "std_free_energy": -3.632765293121338,
        "relative_population": 0.3190823453152559
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        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1",
        "std_free_energy": -3.2437033653259277,
        "relative_population": 0.21623964871720183
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        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1",
        "std_free_energy": -9.441211700439453,
        "relative_population": 1.0
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        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 9.11924934387207,
        "relative_population": 0.05233472954457043
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        "id": "-2_2",
        "charge": -2,
        "smiles": "C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 6.406744956970215,
        "relative_population": 0.7885253711989074
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc([O-])cc(O)c1",
        "std_free_energy": 8.007125854492188,
        "relative_population": 0.15913989925652208
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      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "C[C@@H](Cc1ccc([O-])cc1)NC[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 14.492093086242676,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](Cc1ccc([O-])cc1)[NH2+]C[C@H](O)c1cc([O-])cc(O)c1",
        "std_free_energy": -0.24160441756248474,
        "relative_population": 0.8335020674276554
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc([O-])cc([O-])c1",
        "std_free_energy": 1.6409820318222046,
        "relative_population": 0.12685563824943666
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.97,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]