[
  {
    "molid": "mol15475",
    "smiles": "O=[PH](O)C(NCc1ccccn1)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O",
        "std_free_energy": -12.439558029174805,
        "relative_population": 0.8750271369006208
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[P@H]([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O",
        "std_free_energy": -10.492204666137695,
        "relative_population": 0.12482359947805123
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[P@H](O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O",
        "std_free_energy": -3.766794204711914,
        "relative_population": 0.28738627577428005
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[P@H]([O-])[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O",
        "std_free_energy": -3.2967398166656494,
        "relative_population": 0.17960730547615375
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[P@H](O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O",
        "std_free_energy": -4.38447904586792,
        "relative_population": 0.5329950092500594
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[P@H]([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-]",
        "std_free_energy": -6.075562000274658,
        "relative_population": 0.08939143006991876
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1O",
        "std_free_energy": -8.395076751708984,
        "relative_population": 0.9091767943527153
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[P@H]([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]",
        "std_free_energy": 4.52356481552124,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0799999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]