[
  {
    "molid": "mol29030",
    "smiles": "C/N=C\\c1c(COP(=O)(O)O)cnc(C)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/[NH+]=C\\c1c(COP(=O)([O-])O)cnc(C)c1O",
        "std_free_energy": -9.719805717468262,
        "relative_population": 0.7008704257016051
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "C/N=C\\c1c(COP(=O)([O-])O)c[nH+]c(C)c1O",
        "std_free_energy": -8.244586944580078,
        "relative_population": 0.16030916867921757
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "C/[NH+]=C\\c1c(COP(=O)([O-])O)c[nH+]c(C)c1[O-]",
        "std_free_energy": -8.00515365600586,
        "relative_population": 0.1261751431052439
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "C/N=C\\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]",
        "std_free_energy": 3.4732275009155273,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/N=C\\c1c(COP(=O)([O-])[O-])c[nH+]c(C)c1O",
        "std_free_energy": -12.145848274230957,
        "relative_population": 0.37194516063423716
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C/[NH+]=C\\c1c(COP(=O)([O-])[O-])cnc(C)c1O",
        "std_free_energy": -12.548772811889648,
        "relative_population": 0.5565021106411566
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "C/N=C\\c1c(COP(=O)([O-])O)cnc(C)c1O",
        "std_free_energy": -10.458576202392578,
        "relative_population": 0.06881862041703454
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/[NH+]=C\\c1c(COP(=O)([O-])[O-])cnc(C)c1[O-]",
        "std_free_energy": -5.229462623596191,
        "relative_population": 0.07289942489722513
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C/N=C\\c1c(COP(=O)([O-])[O-])cnc(C)c1O",
        "std_free_energy": -7.764535903930664,
        "relative_population": 0.9197979537095948
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]