[
  {
    "molid": "mol2876",
    "smiles": "COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -7.150874614715576,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccnc([NH+]2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -1.5461007356643677,
        "relative_population": 0.6142592336380239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)[nH+]1",
        "std_free_energy": -0.34109365940093994,
        "relative_population": 0.18408727529379107
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -0.432234525680542,
        "relative_population": 0.2016534910681851
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.283333,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]