[
  {
    "molid": "mol31859",
    "smiles": "COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC",
        "std_free_energy": -2.8726096153259277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C(=O)OCCCN(C)CC[NH+](C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC",
        "std_free_energy": -7.268406391143799,
        "relative_population": 0.9996761703762448
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc(C(=O)OCCC[NH+](C)CC[NH+](C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC",
        "std_free_energy": -1.9143863916397095,
        "relative_population": 0.9990296176633491
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]