[
  {
    "molid": "mol21117",
    "smiles": "Oc1nsc2c1CCNCC2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1nsc2c1CC[NH2+]CC2",
        "std_free_energy": -6.653191566467285,
        "relative_population": 0.9819676497821577
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nsc2c1CC[NH2+]CC2",
        "std_free_energy": -6.053987503051758,
        "relative_population": 0.995124962325847
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1[nH+]sc2c1CC[NH2+]CC2",
        "std_free_energy": 8.276998519897461,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nsc2c1CCNCC2",
        "std_free_energy": 0.6631442308425903,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]