[
  {
    "molid": "mol26140",
    "smiles": "CCN(CC)CCNc1ccnc2cc(N)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1ccnc2cc(N)ccc12",
        "std_free_energy": -1.95016610622406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(N)ccc12",
        "std_free_energy": -8.059039115905762,
        "relative_population": 0.25203121073881823
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1ccnc2cc([NH3+])ccc12",
        "std_free_energy": -7.548281192779541,
        "relative_population": 0.15122896439437036
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(N)ccc12",
        "std_free_energy": -8.508722305297852,
        "relative_population": 0.3951384150521376
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(N)ccc12",
        "std_free_energy": -7.835778713226318,
        "relative_population": 0.20160140981467392
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc([NH3+])ccc12",
        "std_free_energy": -11.187520980834961,
        "relative_population": 0.05645286516289007
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(N)ccc12",
        "std_free_energy": -13.95302963256836,
        "relative_population": 0.896873383704696
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]