[
  {
    "molid": "mol30135",
    "smiles": "OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1",
        "std_free_energy": -7.044647216796875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCN(CCO)c1nc([NH+]2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1",
        "std_free_energy": -2.8963117599487305,
        "relative_population": 0.45552736448884035
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCN(CCO)c1nc(N2CCCCC2)c2[nH+]c(N(CCO)CCO)nc(N3CCCCC3)c2n1",
        "std_free_energy": -1.1677342653274536,
        "relative_population": 0.08087286033214934
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OCCN(CCO)c1nc(N2CCCCC2)c2nc([NH+](CCO)CCO)nc(N3CCCCC3)c2n1",
        "std_free_energy": -2.5052943229675293,
        "relative_population": 0.3081042974174463
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)[nH+]c(N3CCCCC3)c2n1",
        "std_free_energy": -1.4344791173934937,
        "relative_population": 0.1055962804939591
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]