[
  {
    "molid": "mol560",
    "smiles": "CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -3.398468255996704,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccccc1S(=O)(=O)NC(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -5.259316921234131,
        "relative_population": 0.13673481342087662
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccccc1S(=O)(=O)NC(=O)N1CCC([NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -7.101995468139648,
        "relative_population": 0.8632651865791233
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccccc1S(=O)(=O)[N-]C(=O)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1",
        "std_free_energy": -5.097531318664551,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]