[
  {
    "molid": "mol29011",
    "smiles": "CCCCNC(c1ccccn1)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])O",
        "std_free_energy": -12.129825592041016,
        "relative_population": 0.9168785536630388
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])[O-]",
        "std_free_energy": -9.331287384033203,
        "relative_population": 0.05583700472614716
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+][C@@H](c1ccccn1)P(=O)(O)O",
        "std_free_energy": -3.0046064853668213,
        "relative_population": 0.2492280276973081
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCC[NH2+][C@@H](c1cccc[nH+]1)P(=O)([O-])O",
        "std_free_energy": -4.059993267059326,
        "relative_population": 0.7160536060742543
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCC[NH2+][C@@H](c1ccccn1)P(=O)([O-])[O-]",
        "std_free_energy": -14.502358436584473,
        "relative_population": 0.9854467969515087
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      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCCCN[C@@H](c1ccccn1)P(=O)([O-])[O-]",
        "std_free_energy": -5.448507308959961,
        "relative_population": 0.9999999816749128
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.99,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]