[
  {
    "molid": "mol19482",
    "smiles": "CNc1nc(Cc2ccccc2)nc2c1CCNCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(Cc2ccccc2)nc2c1CCNCC2",
        "std_free_energy": -2.145709991455078,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(Cc2ccccc2)nc2c1CC[NH2+]CC2",
        "std_free_energy": -8.58060073852539,
        "relative_population": 0.6916410705829038
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(Cc2ccccc2)nc2c1CCNCC2",
        "std_free_energy": -7.128030300140381,
        "relative_population": 0.16182195676533498
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(Cc2ccccc2)[nH+]c2c1CCNCC2",
        "std_free_energy": -6.555796146392822,
        "relative_population": 0.09131020400182997
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]c(Cc2ccccc2)nc2c1CCNCC2",
        "std_free_energy": -6.052981376647949,
        "relative_population": 0.055226768649931264
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]