[
  {
    "molid": "mol4861",
    "smiles": "c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2n1",
        "std_free_energy": -7.054006099700928,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1nc([NH2+]C2CCCCC2)c2ncn(C3CCCCC3)c2n1",
        "std_free_energy": -0.9052718877792358,
        "relative_population": 0.28259813013117746
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1nc(NC2CCCCC2)c2ncn(C3CCCCC3)c2[nH+]1",
        "std_free_energy": -0.8739635348320007,
        "relative_population": 0.2738875171138617
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1nc(NC2CCCCC2)c2[nH+]cn(C3CCCCC3)c2n1",
        "std_free_energy": -0.5217350125312805,
        "relative_population": 0.19257563358801566
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "c1nc2c(ncn2C2CCCCC2)c(NC2CCCCC2)[nH+]1",
        "std_free_energy": -0.7864547967910767,
        "relative_population": 0.25093871916694527
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]