[
  {
    "molid": "mol3453",
    "smiles": "CC(C)NC(C(C)C)C(O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": -4.1739044189453125,
        "relative_population": 0.474160062783563
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -2.541872978210449,
        "relative_population": 0.09271344586628992
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": -4.0833892822265625,
        "relative_population": 0.43312649135014714
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc(O)c(O)c1",
        "std_free_energy": -9.646286010742188,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc([O-])c(O)c1",
        "std_free_energy": 4.315913677215576,
        "relative_population": 0.424052241458091
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)N[C@@H](C(C)C)[C@H](O)c1ccc(O)c([O-])c1",
        "std_free_energy": 4.652163982391357,
        "relative_population": 0.3029616874491368
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)[NH2+][C@@H](C(C)C)[C@H](O)c1ccc([O-])c([O-])c1",
        "std_free_energy": 4.756349563598633,
        "relative_population": 0.27298607109277223
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]