[
  {
    "molid": "mol641",
    "smiles": "CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1",
        "std_free_energy": -3.386666774749756,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1",
        "std_free_energy": -8.116567611694336,
        "relative_population": 0.9397609610438366
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNC(=O)c1ccc([NH2+]S(C)(=O)=O)cc1",
        "std_free_energy": -5.3692626953125,
        "relative_population": 0.0602390389561634
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1",
        "std_free_energy": 2.1508522033691406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]