[
  {
    "molid": "mol26166",
    "smiles": "CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -2.9414823055267334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -8.15937614440918,
        "relative_population": 0.5865467372072961
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -7.230324745178223,
        "relative_population": 0.23164382479319945
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -6.9880828857421875,
        "relative_population": 0.18180943799950447
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -9.875646591186523,
        "relative_population": 0.960050562364844
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.28,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]