[
  {
    "molid": "mol30083",
    "smiles": "CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32",
        "std_free_energy": -4.678544044494629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C[C@H](CNC(=O)c2cncc(Br)c2)C[C@@H]2c3cccc4c3[C@@H](C[C@H]21)C[NH+]4C",
        "std_free_energy": -6.96842622756958,
        "relative_population": 0.14150065521955407
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)C[NH+]3C)c3cccc1c32",
        "std_free_energy": -8.70332145690918,
        "relative_population": 0.8020729605147023
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1C[C@@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4c[nH+]cc(Br)c4)CN3C)c3cccc1c32",
        "std_free_energy": -5.931122303009033,
        "relative_population": 0.05014909272604979
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]