[
  {
    "molid": "mol20428",
    "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1",
        "std_free_energy": -2.837388038635254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc34)c2c1",
        "std_free_energy": -8.089006423950195,
        "relative_population": 0.2746024383430394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(NCCCCCC[NH2+]c3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1",
        "std_free_energy": -9.060401916503906,
        "relative_population": 0.7253975616569607
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]