[
  {
    "molid": "mol26182",
    "smiles": "CCN(CC)CCNc1ccnc2cc(I)ccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(I)ccc12",
        "std_free_energy": -7.350136756896973,
        "relative_population": 0.24289001232568913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(I)ccc12",
        "std_free_energy": -8.17273235321045,
        "relative_population": 0.5529150167858975
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(I)ccc12",
        "std_free_energy": -7.176603317260742,
        "relative_population": 0.20419497088841337
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(I)ccc12",
        "std_free_energy": -11.888748168945312,
        "relative_population": 0.9851556861617304
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]