[
  {
    "molid": "mol19306",
    "smiles": "Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12",
        "std_free_energy": -5.907841682434082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1C[NH2+]c1cc(C(=O)N(C)C)nc2c(C)c(C)n(Cc3ccccc3)c12",
        "std_free_energy": -3.7189087867736816,
        "relative_population": 0.25114668886233255
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1CNc1cc(C(=O)N(C)C)[nH+]c2c(C)c(C)n(Cc3ccccc3)c12",
        "std_free_energy": -4.81141471862793,
        "relative_population": 0.7488533111376674
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]