[
  {
    "molid": "mol5211",
    "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C",
        "std_free_energy": -6.130661487579346,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1[NH+]2C",
        "std_free_energy": -2.650357723236084,
        "relative_population": 0.06595738744645739
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1N2C",
        "std_free_energy": -5.300870895385742,
        "relative_population": 0.9340426125535426
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH+](C)[C@@H]1[NH+]2C",
        "std_free_energy": 1.9953358173370361,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]