[
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    "molid": "mol31862",
    "smiles": "C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1",
        "std_free_energy": -3.31655216217041,
        "relative_population": 0.30218219993197964
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1",
        "std_free_energy": -4.153480052947998,
        "relative_population": 0.6978178000680203
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1",
        "std_free_energy": -8.725144386291504,
        "relative_population": 0.9963475956086822
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc([O-])c(C(N)=O)c1",
        "std_free_energy": 2.3119726181030273,
        "relative_population": 0.9377059605090691
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C([NH-])=O)c1",
        "std_free_energy": 5.032439708709717,
        "relative_population": 0.06174230388620841
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]