[
  {
    "molid": "mol14729",
    "smiles": "CN(C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12",
        "std_free_energy": -7.236767292022705,
        "relative_population": 0.2288233583318721
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1ccnc2ccc([N+](=O)[O-])cc12",
        "std_free_energy": -8.013696670532227,
        "relative_population": 0.497641393080094
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12",
        "std_free_energy": -7.415247440338135,
        "relative_population": 0.273535248588034
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1ccnc2ccc([N+](=O)[O-])cc12",
        "std_free_energy": -8.372442245483398,
        "relative_population": 0.17592458798591998
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1cc[nH+]c2ccc([N+](=O)[O-])cc12",
        "std_free_energy": -9.916648864746094,
        "relative_population": 0.824075411988601
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9899998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.98999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]