[
  {
    "molid": "mol17944",
    "smiles": "Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c([O-])c2c1",
        "std_free_energy": -3.8025147914886475,
        "relative_population": 0.12140813682870809
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c(O)c2c1",
        "std_free_energy": -5.780648231506348,
        "relative_population": 0.8776881438865309
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "Cc1ccc2nc3sc(N4CC[NH+](C)CC4)nc3c(O)c2c1",
        "std_free_energy": -7.377445697784424,
        "relative_population": 0.9675836210583577
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ccc2nc3sc([NH+]4CC[NH+](C)CC4)nc3c(O)c2c1",
        "std_free_energy": 3.981745719909668,
        "relative_population": 0.9009347174257804
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1ccc2nc3sc(N4CC[NH+](C)CC4)[nH+]c3c(O)c2c1",
        "std_free_energy": 6.82646369934082,
        "relative_population": 0.05238995213886278
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2nc3sc(N4CCN(C)CC4)nc3c([O-])c2c1",
        "std_free_energy": 0.9782143235206604,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]