[
  {
    "molid": "mol26158",
    "smiles": "CCN(CC)CCNc1ccnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -2.537069320678711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -7.239025115966797,
        "relative_population": 0.22055127315044282
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.334540367126465,
        "relative_population": 0.2426561571905106
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -8.128506660461426,
        "relative_population": 0.5367925696590466
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -12.193758964538574,
        "relative_population": 0.9823539165600386
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]