PC-Compounds ::= {
  {
    id {
      id cid 46312079
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        f,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        9,
        5,
        13,
        15,
        5,
        6,
        7,
        8,
        9,
        16,
        10,
        17,
        12,
        18,
        11,
        11,
        19,
        20,
        14,
        21,
        14,
        15,
        22
      },
      order {
        single,
        single,
        double,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 3604, 10, -3 },
              { -12169, 10, -4 },
              { -40206, 10, -4 },
              { 9998, 10, -4 },
              { -4145, 10, -4 },
              { 16329, 10, -4 },
              { 17297, 10, -4 },
              { -8746, 10, -4 },
              { 29958, 10, -4 },
              { 30926, 10, -4 },
              { 37256, 10, -4 },
              { -22466, 10, -4 },
              { -25444, 10, -4 },
              { -31043, 10, -4 },
              { -33583, 10, -4 },
              { 10816, 10, -4 },
              { 12544, 10, -4 },
              { -2021, 10, -4 },
              { 36608, 10, -4 },
              { 47866, 10, -4 },
              { -26466, 10, -4 },
              { -41764, 10, -4 }
            },
            y {
              { 18761, 10, -4 },
              { 4338, 10, -4 },
              { 22741, 10, -4 },
              { -3691, 10, -4 },
              { -6089, 10, -4 },
              { 6575, 10, -4 },
              { -11627, 10, -4 },
              { -18298, 10, -4 },
              { 8908, 10, -4 },
              { -9296, 10, -4 },
              { 972, 10, -4 },
              { -19906, 10, -4 },
              { 2403, 10, -4 },
              { -9406, 10, -4 },
              { 13615, 10, -4 },
              { 12847, 10, -4 },
              { -19643, 10, -4 },
              { -26456, 10, -4 },
              { -15465, 10, -4 },
              { 2791, 10, -4 },
              { -29319, 10, -4 },
              { -10575, 10, -4 }
            },
            z {
              { -11016, 10, -4 },
              { 2088, 10, -4 },
              { 654, 10, -3 },
              { 877, 10, -4 },
              { -1016, 10, -4 },
              { -613, 10, -3 },
              { 9729, 10, -4 },
              { -5683, 10, -4 },
              { -4287, 10, -4 },
              { 1157, 10, -3 },
              { 4565, 10, -4 },
              { -7269, 10, -4 },
              { 421, 10, -4 },
              { -4181, 10, -4 },
              { 3794, 10, -4 },
              { -13096, 10, -4 },
              { 15334, 10, -4 },
              { -8132, 10, -4 },
              { 18471, 10, -4 },
              { 6, 10, -1 },
              { -10915, 10, -4 },
              { -5392, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C2AA8F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 373716, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20297, 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 {
                  "10465860 228 18267869380305227459",
                  "10980938 120 18113614590946068732",
                  "12173636 292 18271517684677558367",
                  "122479 349 18337395946295175241",
                  "12251169 10 18188770539820537721",
                  "12491281 212 18335704978588883250",
                  "12500047 106 17988634186263959050",
                  "12932764 1 16845288384157833086",
                  "13583140 156 17386287567773841441",
                  "14144814 61 18335414690423781026",
                  "14897335 6 18199744765657055191",
                  "15442244 35 18336257943107416122",
                  "15669948 3 18271802492464683015",
                  "15775835 57 18408608058377058777",
                  "16752209 62 18130212848459779207",
                  "16945 1 18129935805852329647",
                  "1741750 31 18130509639379109409",
                  "17844478 74 16008743580910741862",
                  "18186145 218 17967810552962638526",
                  "19422 9 18334852840019086226",
                  "201361 129 18260548931093573378",
                  "20233049 118 18131626755967244160",
                  "20279233 1 16271923826680914806",
                  "20510252 161 18059859497560701843",
                  "20645477 56 18131353011926209257",
                  "20711983 171 18342176669685948278",
                  "21501502 16 18408316709354898166",
                  "21524375 3 18269830931162111735",
                  "2255824 54 17967525784120766426",
                  "23048698 100 17967805076610317271",
                  "23402539 116 17774428413372461716",
                  "23557571 272 17774718766188881416",
                  "23559900 14 17775567508030689386",
                  "23598291 2 18335134306479637574",
                  "474 4 17677615444063764812",
                  "5104073 3 18335133202841516946",
                  "57096353 35 18191862546864636470",
                  "6049 1 16988282113291187074",
                  "633830 44 18113911489313850518",
                  "7097593 13 18189602852890667506",
                  "7615 1 18263063535360537518",
                  "77492 1 18334568070812866050",
                  "7832392 63 18410575089301184476",
                  "88987 49 18060129972772700318"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29146, 10, -2 },
                  { 725, 10, -2 },
                  { 203, 10, -2 },
                  { 97, 10, -2 },
                  { 2, 10, -1 },
                  { 24, 10, -2 },
                  { 4, 10, -2 },
                  { 326, 10, -2 },
                  { 59, 10, -2 },
                  { -153, 10, -2 },
                  { -17, 10, -2 },
                  { 53, 10, -2 },
                  { 0, 10, 0 },
                  { -168, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 636368, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1581, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              3,
              2,
              4,
              5
            }
          }
        }
      }
    },
    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 -0.19",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.38",
          "14 -0.15",
          "15 0.48",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.62",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "3 -0.56",
          "5 0.31",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
          "9 0.19"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 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 {
          "4",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 2 5 8 12 13 14 rings",
          "6 4 6 7 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}