PC-Compounds ::= {
  {
    id {
      id cid 28558020
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22
      },
      aid2 {
        10,
        14,
        15,
        8,
        8,
        10,
        11,
        14,
        14,
        15,
        18,
        10,
        13,
        15,
        21,
        23,
        24,
        13,
        16,
        17,
        25,
        19,
        26,
        20,
        27,
        19,
        20,
        28,
        29,
        22,
        30,
        31,
        32
      },
      order {
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 10,
        lbottom 15,
        right 13,
        rtop 12,
        rbottom 25,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 2937, 10, -4 },
              { 49202, 10, -4 },
              { 25607, 10, -4 },
              { -54671, 10, -4 },
              { -55581, 10, -4 },
              { 26268, 10, -4 },
              { 37376, 10, -4 },
              { -49649, 10, -4 },
              { 133, 10, -2 },
              { 13342, 10, -4 },
              { 26651, 10, -4 },
              { -11709, 10, -4 },
              { 1537, 10, -4 },
              { 38203, 10, -4 },
              { 25779, 10, -4 },
              { -17488, 10, -4 },
              { -185, 10, -2 },
              { -36849, 10, -4 },
              { -30058, 10, -4 },
              { -3107, 10, -3 },
              { 27235, 10, -4 },
              { 18139, 10, -4 },
              { 35417, 10, -4 },
              { 1788, 10, -3 },
              { 1078, 10, -4 },
              { -12313, 10, -4 },
              { -1412, 10, -3 },
              { -34251, 10, -4 },
              { -36066, 10, -4 },
              { 35655, 10, -4 },
              { 19163, 10, -4 },
              { 9568, 10, -4 }
            },
            y {
              { -8387, 10, -4 },
              { -502, 10, -3 },
              { 32069, 10, -4 },
              { -11136, 10, -4 },
              { -5563, 10, -4 },
              { -7117, 10, -4 },
              { 13246, 10, -4 },
              { -5753, 10, -4 },
              { 12379, 10, -4 },
              { -1969, 10, -4 },
              { -21391, 10, -4 },
              { 12229, 10, -4 },
              { 18526, 10, -4 },
              { 641, 10, -4 },
              { 20174, 10, -4 },
              { 6184, 10, -4 },
              { 12312, 10, -4 },
              { 311, 10, -4 },
              { 225, 10, -4 },
              { 6354, 10, -4 },
              { -2954, 10, -3 },
              { -38774, 10, -4 },
              { -23594, 10, -4 },
              { -23961, 10, -4 },
              { 29072, 10, -4 },
              { 6043, 10, -4 },
              { 16988, 10, -4 },
              { -439, 10, -3 },
              { 6611, 10, -4 },
              { -2801, 10, -3 },
              { -44449, 10, -4 },
              { -4082, 10, -3 }
            },
            z {
              { 3798, 10, -4 },
              { 4571, 10, -4 },
              { -5574, 10, -4 },
              { -8965, 10, -4 },
              { 12249, 10, -4 },
              { 4288, 10, -4 },
              { -419, 10, -4 },
              { 1195, 10, -4 },
              { -1046, 10, -4 },
              { 255, 10, -3 },
              { 7872, 10, -4 },
              { -1887, 10, -4 },
              { -2964, 10, -4 },
              { 2766, 10, -4 },
              { -2566, 10, -4 },
              { -13052, 10, -4 },
              { 10296, 10, -4 },
              { 15, 10, -3 },
              { -12033, 10, -4 },
              { 11316, 10, -4 },
              { -4618, 10, -4 },
              { -7929, 10, -4 },
              { 14053, 10, -4 },
              { 13931, 10, -4 },
              { -5591, 10, -4 },
              { -22615, 10, -4 },
              { 19082, 10, -4 },
              { -20937, 10, -4 },
              { 20966, 10, -4 },
              { -11321, 10, -4 },
              { -17114, 10, -4 },
              { -1609, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "01B3C2C400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 74371, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 45753, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10366900 7 17894639144950331080",
                  "12107183 9 17766853727861693641",
                  "12236239 1 18059858393638211337",
                  "12553582 1 18340475691064984758",
                  "12596602 18 17060336361882056843",
                  "13009979 54 17773039648724653354",
                  "13140716 1 18265328598486861856",
                  "13533116 47 18343585144893642579",
                  "13583140 156 17631434705677177417",
                  "13836976 161 18261677073121167748",
                  "13862211 1 18262233323342403586",
                  "14386348 63 17385444332370075097",
                  "14844126 61 16243492302928892098",
                  "14848160 33 18189044322363465938",
                  "14863182 85 18409454674405254262",
                  "15375462 189 18131626790131835785",
                  "15635459 17 18186522081333361274",
                  "15848702 151 18335141964717289729",
                  "17492 89 18269557143945304531",
                  "17818456 19 17700144196793711985",
                  "200 152 18410570704192472249",
                  "20028762 73 18201152247767747950",
                  "20645477 70 18333726927105762613",
                  "21197605 99 18047481294471882235",
                  "21267235 1 18409735045369374866",
                  "21344244 181 18128561374101017774",
                  "221490 88 18263642862230012846",
                  "2255824 54 18410295847966223028",
                  "23557571 272 16950272997537007005",
                  "23559900 14 18410004404069439217",
                  "23598288 3 17416680250824365893",
                  "239999 70 17967250926939260817",
                  "2748010 2 17903906769953285788",
                  "314194 84 18342737472910361859",
                  "33824 294 18334574668040700080",
                  "465052 167 17967531281393568632",
                  "602551 16 15840981290840566485",
                  "7097593 13 18128544751538455265",
                  "9709674 26 18334018259312096563"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 40846, 10, -2 },
                  { 98, 10, -1 },
                  { 321, 10, -2 },
                  { 106, 10, -2 },
                  { 947, 10, -2 },
                  { 198, 10, -2 },
                  { -2, 10, -2 },
                  { 321, 10, -2 },
                  { 116, 10, -2 },
                  { -423, 10, -2 },
                  { -85, 10, -2 },
                  { 84, 10, -2 },
                  { 9, 10, -2 },
                  { -27, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 880442, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2222, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              2,
              5,
              4,
              3,
              6,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "30",
          "1 -0.57",
          "10 0.62",
          "11 0.44",
          "12 0.03",
          "13 -0.18",
          "14 0.37",
          "15 0.77",
          "16 -0.15",
          "17 -0.15",
          "18 0.13",
          "19 -0.15",
          "2 -0.86",
          "20 -0.15",
          "21 -0.29",
          "22 -0.3",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 -0.52",
          "5 -0.52",
          "6 -0.42",
          "7 -0.66",
          "8 0.91",
          "9 0.03"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 42, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "9",
          "1 1 acceptor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 7 donor",
          "6 12 16 17 18 19 20 rings",
          "6 6 7 9 10 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}