[
  {
    "molid": "mol15561",
    "smiles": "Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1N2",
        "std_free_energy": -6.1738691329956055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1[NH3+])Sc1cc(N(C)C)ccc1N2",
        "std_free_energy": -2.868778944015503,
        "relative_population": 0.3774337016899648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1N)Sc1cc([NH+](C)C)ccc1N2",
        "std_free_energy": -3.209062099456787,
        "relative_population": 0.5304247411765437
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1N)Sc1cc(N(C)C)ccc1[NH2+]2",
        "std_free_energy": -1.4587100744247437,
        "relative_population": 0.0921415571334916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]