[
  {
    "molid": "mol16594",
    "smiles": "CN(C)CCCNc1c2ccccc2nc2c1oc1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCNc1c2ccccc2nc2c1oc1ccccc12",
        "std_free_energy": -2.176673173904419,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2nc2c1oc1ccccc12",
        "std_free_energy": -8.095306396484375,
        "relative_population": 0.5761161330743811
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCNc1c2ccccc2[nH+]c2c1oc1ccccc12",
        "std_free_energy": -6.642904758453369,
        "relative_population": 0.13481556002418765
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1c2ccccc2nc2c1oc1ccccc12",
        "std_free_energy": -7.405660152435303,
        "relative_population": 0.28906830690143126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]