[
  {
    "molid": "mol29012",
    "smiles": "CCCCNC(c1ccncc1)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])O",
        "std_free_energy": -12.192138671875,
        "relative_population": 0.8375184921151405
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])[O-]",
        "std_free_energy": -10.412789344787598,
        "relative_population": 0.14132949617718185
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+][C@@H](c1ccncc1)P(=O)(O)O",
        "std_free_energy": -2.905061721801758,
        "relative_population": 0.09529476451097775
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH2+][C@@H](c1cc[nH+]cc1)P(=O)([O-])O",
        "std_free_energy": -5.138664245605469,
        "relative_population": 0.8894269651956729
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCC[NH2+][C@@H](c1ccncc1)P(=O)([O-])[O-]",
        "std_free_energy": -14.022448539733887,
        "relative_population": 0.9847873431363667
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCCCN[C@@H](c1ccncc1)P(=O)([O-])[O-]",
        "std_free_energy": -4.934317588806152,
        "relative_population": 0.999999931475256
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.18,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]