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MacrocycleDB
File size: 1,079 Bytes
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{
  "n_total": 41550,
  "sample_size": 41550,
  "atoms_per_structure": {
    "min": 24,
    "max": 206,
    "mean": 111.47321299638989
  },
  "bounding_box_extent_angstrom": {
    "side_min": 2.8761000633239746,
    "side_max": 37.963300704956055,
    "diagonal_min": 9.7726279242659,
    "diagonal_max": 50.707128918382246
  },
  "elements": {
    "count": 14,
    "atomic_numbers": [
      1,
      5,
      6,
      7,
      8,
      9,
      14,
      15,
      16,
      17,
      34,
      35,
      52,
      53
    ],
    "symbols": [
      "H",
      "B",
      "C",
      "N",
      "O",
      "F",
      "Si",
      "P",
      "S",
      "Cl",
      "Se",
      "Br",
      "Te",
      "I"
    ],
    "counts": {
      "1": 2291144,
      "5": 84,
      "6": 1660864,
      "7": 282059,
      "8": 352996,
      "9": 14205,
      "14": 51,
      "15": 1519,
      "16": 20032,
      "17": 7635,
      "34": 43,
      "35": 769,
      "52": 5,
      "53": 306
    }
  },
  "label_ring_size_rdkit": {
    "min": 6.0,
    "max": 64.0,
    "mean": 18.420216606498194
  }
}