[
  {
    "molid": "mol32344",
    "smiles": "CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C",
        "std_free_energy": -6.171926498413086,
        "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": -2.6354658603668213,
        "relative_population": 0.06526965429632929
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH+](C)[C@H]1N2C",
        "std_free_energy": -5.290322780609131,
        "relative_population": 0.9283270881450528
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N-]C(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C",
        "std_free_energy": 6.8113017082214355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]