[
  {
    "molid": "mol19534",
    "smiles": "COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -5.235930442810059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -3.195488929748535,
        "relative_population": 0.12917291700729897
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -3.78193998336792,
        "relative_population": 0.23220091325462847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1",
        "std_free_energy": -3.381796360015869,
        "relative_population": 0.15562657364700125
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1",
        "std_free_energy": -4.514352798461914,
        "relative_population": 0.4829995960910713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]