[
  {
    "molid": "mol31658",
    "smiles": "COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1",
        "std_free_energy": -4.257457256317139,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1",
        "std_free_energy": -7.266046524047852,
        "relative_population": 0.9931903966890014
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]