[
  {
    "molid": "mol2900",
    "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1",
        "std_free_energy": -6.5401811599731445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1",
        "std_free_energy": -2.181065797805786,
        "relative_population": 0.5885547981791153
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4[nH+]c(C)no4)C3=O)CC2)n1",
        "std_free_energy": -0.6763216257095337,
        "relative_population": 0.13070277670416705
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1",
        "std_free_energy": -1.2668445110321045,
        "relative_population": 0.2359096164662607
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]