[
  {
    "molid": "mol15456",
    "smiles": "CN(C)CCNc1ccnc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNc1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.035876274108887,
        "relative_population": 0.6206652896816508
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.627993106842041,
        "relative_population": 0.15185236764085164
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.032156944274902,
        "relative_population": 0.22748234267749762
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -5.418282508850098,
        "relative_population": 0.3636076346417086
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNc1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -5.97802209854126,
        "relative_population": 0.6363921422107846
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.76999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]