[
  {
    "molid": "mol36414",
    "smiles": "Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1N2",
        "std_free_energy": -5.6518096923828125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1[NH3+])Nc1cc(N(C)C)ccc1N2",
        "std_free_energy": -3.5896592140197754,
        "relative_population": 0.25118357092004273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1N)Nc1cc(N(C)C)ccc1[NH2+]2",
        "std_free_energy": -2.477937698364258,
        "relative_population": 0.08263741254904704
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1N)Nc1cc([NH+](C)C)ccc1N2",
        "std_free_energy": -4.296080112457275,
        "relative_population": 0.5090798744509619
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc2c(cc1N)[NH2+]c1cc(N(C)C)ccc1N2",
        "std_free_energy": -3.120352268218994,
        "relative_population": 0.15709914207994832
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89000034332275,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]