[
  {
    "molid": "mol21089",
    "smiles": "Cc1nc2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -5.725586891174316,
        "relative_population": 0.29639027004323365
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -6.5901336669921875,
        "relative_population": 0.7036097299567664
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c2ccccc2n1[C@@H]1C[C@H]2COC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -3.7878732681274414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]