[
  {
    "molid": "mol4491",
    "smiles": "Cc1nc2c(N)cccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N)cccc2[nH]1",
        "std_free_energy": -4.627022743225098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c([NH3+])cccc2[nH]1",
        "std_free_energy": -7.112387657165527,
        "relative_population": 0.20585955157447167
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH]c2cccc(N)c2[nH+]1",
        "std_free_energy": -8.462453842163086,
        "relative_population": 0.7941404484255284
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH]c2cccc([NH3+])c2[nH+]1",
        "std_free_energy": 4.056234359741211,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(N)cccc2[n-]1",
        "std_free_energy": 9.31904411315918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]