[
  {
    "molid": "mol9911",
    "smiles": "O=P(O)(O)OCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P([O-])(O)OCc1cccc[nH+]1",
        "std_free_energy": -7.26389741897583,
        "relative_population": 0.9922336749455022
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=P(O)(O)OCc1cccc[nH+]1",
        "std_free_energy": 5.331232070922852,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])([O-])OCc1cccc[nH+]1",
        "std_free_energy": -12.389842987060547,
        "relative_population": 0.35418827370033024
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])(O)OCc1ccccn1",
        "std_free_energy": -12.990522384643555,
        "relative_population": 0.6458117262996698
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])OCc1ccccn1",
        "std_free_energy": -12.300116539001465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.29,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]