PC-Compounds ::= {
  {
    id {
      id cid 71571543
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13
      },
      aid2 {
        6,
        8,
        7,
        20,
        9,
        10,
        11,
        12,
        13,
        25,
        7,
        14,
        15,
        16,
        17,
        9,
        18,
        19,
        11,
        21,
        22,
        13,
        23,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 1,
        lbottom 18,
        right 9,
        rtop 19,
        rbottom 3,
        parity opposite,
        type planar
      },
      planar {
        left 10,
        ltop 3,
        lbottom 21,
        right 11,
        rtop 22,
        rbottom 4,
        parity opposite,
        type planar
      },
      planar {
        left 12,
        ltop 4,
        lbottom 23,
        right 13,
        rtop 5,
        rbottom 24,
        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
        },
        conformers {
          {
            x {
              { 35271, 10, -4 },
              { 59588, 10, -4 },
              { 114, 10, -4 },
              { -35246, 10, -4 },
              { -60624, 10, -4 },
              { 4671, 10, -3 },
              { 59204, 10, -4 },
              { 23762, 10, -4 },
              { 11718, 10, -4 },
              { -11562, 10, -4 },
              { -23442, 10, -4 },
              { -46725, 10, -4 },
              { -58768, 10, -4 },
              { 46492, 10, -4 },
              { 46829, 10, -4 },
              { 68195, 10, -4 },
              { 59074, 10, -4 },
              { 24911, 10, -4 },
              { 10555, 10, -4 },
              { 67678, 10, -4 },
              { -10778, 10, -4 },
              { -24307, 10, -4 },
              { -45692, 10, -4 },
              { -68033, 10, -4 },
              { -70227, 10, -4 }
            },
            y {
              { 1418, 10, -4 },
              { 12443, 10, -4 },
              { -6519, 10, -4 },
              { 1144, 10, -4 },
              { 1292, 10, -3 },
              { -6755, 10, -4 },
              { 1398, 10, -4 },
              { -5286, 10, -4 },
              { 24, 10, -3 },
              { 84, 10, -4 },
              { -553, 10, -3 },
              { -5541, 10, -4 },
              { -15, 10, -4 },
              { -15444, 10, -4 },
              { -10154, 10, -4 },
              { -4658, 10, -4 },
              { 5363, 10, -4 },
              { -15562, 10, -4 },
              { 10512, 10, -4 },
              { 17453, 10, -4 },
              { 10366, 10, -4 },
              { -15807, 10, -4 },
              { -15816, 10, -4 },
              { -5212, 10, -4 },
              { 14487, 10, -4 }
            },
            z {
              { 2652, 10, -4 },
              { -5741, 10, -4 },
              { -1045, 10, -4 },
              { 142, 10, -4 },
              { 2965, 10, -4 },
              { 485, 10, -4 },
              { 3215, 10, -4 },
              { 156, 10, -4 },
              { 1474, 10, -4 },
              { 623, 10, -4 },
              { -1546, 10, -4 },
              { -235, 10, -3 },
              { -103, 10, -3 },
              { 7177, 10, -4 },
              { -9953, 10, -4 },
              { 1755, 10, -4 },
              { 13416, 10, -4 },
              { -3017, 10, -4 },
              { 465, 10, -3 },
              { -3737, 10, -4 },
              { 3876, 10, -4 },
              { -4799, 10, -4 },
              { -5538, 10, -4 },
              { -2979, 10, -4 },
              { 3125, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0444185700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2439, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30452, 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 {
                  "12091667 2 18201999941557758095",
                  "12714333 28 18343582949563850498",
                  "13533116 47 16950553347580127546",
                  "14123238 8 17917992780376999670",
                  "1420 363 12973606616532258705",
                  "14251718 22 18409448102635714667",
                  "15048467 5 18410011039498440796",
                  "15242439 84 16272205310020849507",
                  "15501527 16 18334856096026003949",
                  "17834072 33 18272930565804006974",
                  "17834076 25 18411698789847031483",
                  "187816 3 15482671286287701607",
                  "20281389 69 18410008819074474817",
                  "20621476 66 18410296883121633705",
                  "20645477 70 17775010025407586998",
                  "20767249 13 9223230753947901839",
                  "20767249 213 18335421278797923159",
                  "21130983 4 18114185250292089332",
                  "220451 1 17418094321430162655",
                  "23402539 116 17846208965119295743",
                  "23521765 1 18341892995617540027",
                  "42788 4 18410291410684328651",
                  "4463277 17 18410855460144278377",
                  "8209 1 18201718457220856127"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23819, 10, -2 },
                  { 1756, 10, -2 },
                  { 92, 10, -2 },
                  { 63, 10, -2 },
                  { 36, 10, -2 },
                  { 16, 10, -2 },
                  { 1, 10, -2 },
                  { 431, 10, -2 },
                  { 22, 10, -2 },
                  { 1, 10, -2 },
                  { 4, 10, -2 },
                  { -15, 10, -2 },
                  { 2, 10, -2 },
                  { -48, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 449013, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1461, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              11,
              9,
              25,
              17,
              10,
              18,
              2,
              23,
              6,
              20,
              24,
              12,
              15,
              26,
              19,
              13,
              4,
              22,
              16,
              8,
              7,
              3,
              5,
              14,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.36",
          "10 -0.07",
          "11 -0.07",
          "12 -0.07",
          "13 -0.07",
          "18 0.15",
          "19 0.15",
          "2 -0.68",
          "20 0.4",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.45",
          "3 -0.15",
          "4 -0.15",
          "5 -0.53",
          "6 0.28",
          "7 0.28",
          "8 -0.07",
          "9 -0.07"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}