PC-Compounds ::= {
  {
    id {
      id cid 3575159
    },
    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,
        33,
        34,
        35,
        36,
        37
      },
      element {
        s,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        6,
        7,
        13,
        11,
        13,
        25,
        9,
        12,
        7,
        8,
        10,
        8,
        9,
        14,
        24,
        13,
        15,
        16,
        12,
        17,
        18,
        26,
        27,
        28,
        21,
        29,
        22,
        30,
        19,
        31,
        20,
        32,
        20,
        33,
        34,
        23,
        35,
        23,
        36,
        37
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { 4263, 10, -4 },
              { -835, 10, -3 },
              { -30426, 10, -4 },
              { -2278, 10, -3 },
              { 23541, 10, -4 },
              { 303, 10, -4 },
              { 21023, 10, -4 },
              { 11553, 10, -4 },
              { -13689, 10, -4 },
              { 36974, 10, -4 },
              { -40171, 10, -4 },
              { -36225, 10, -4 },
              { -17104, 10, -4 },
              { 30548, 10, -4 },
              { 44051, 10, -4 },
              { 42839, 10, -4 },
              { -53589, 10, -4 },
              { -45988, 10, -4 },
              { -63222, 10, -4 },
              { -5943, 10, -3 },
              { 57064, 10, -4 },
              { 55853, 10, -4 },
              { 62964, 10, -4 },
              { 11363, 10, -4 },
              { -33349, 10, -4 },
              { 25569, 10, -4 },
              { 37389, 10, -4 },
              { 36517, 10, -4 },
              { 39597, 10, -4 },
              { 37432, 10, -4 },
              { -56622, 10, -4 },
              { -43179, 10, -4 },
              { -73682, 10, -4 },
              { -6694, 10, -3 },
              { 62603, 10, -4 },
              { 60448, 10, -4 },
              { 73096, 10, -4 }
            },
            y {
              { 19999, 10, -4 },
              { -22416, 10, -4 },
              { -17815, 10, -4 },
              { 8862, 10, -4 },
              { 4058, 10, -4 },
              { 3988, 10, -4 },
              { 16979, 10, -4 },
              { -3463, 10, -4 },
              { -19, 10, -4 },
              { -669, 10, -4 },
              { -8263, 10, -4 },
              { 4985, 10, -4 },
              { -14565, 10, -4 },
              { 27974, 10, -4 },
              { -6448, 10, -4 },
              { 558, 10, -4 },
              { -12013, 10, -4 },
              { 14574, 10, -4 },
              { -2368, 10, -4 },
              { 10916, 10, -4 },
              { -11026, 10, -4 },
              { -4018, 10, -4 },
              { -981, 10, -3 },
              { -13756, 10, -4 },
              { -27414, 10, -4 },
              { 37235, 10, -4 },
              { 25123, 10, -4 },
              { 30262, 10, -4 },
              { -7468, 10, -4 },
              { 505, 10, -3 },
              { -22339, 10, -4 },
              { 24965, 10, -4 },
              { -5191, 10, -4 },
              { 18432, 10, -4 },
              { -15535, 10, -4 },
              { -3071, 10, -4 },
              { -13372, 10, -4 }
            },
            z {
              { -6702, 10, -4 },
              { -77, 10, -2 },
              { -3065, 10, -4 },
              { 1043, 10, -4 },
              { -847, 10, -4 },
              { -205, 10, -3 },
              { -4904, 10, -4 },
              { 805, 10, -4 },
              { -1575, 10, -4 },
              { 1293, 10, -4 },
              { -48, 10, -4 },
              { 1837, 10, -4 },
              { -4346, 10, -4 },
              { -7746, 10, -4 },
              { -9221, 10, -4 },
              { 13868, 10, -4 },
              { 91, 10, -3 },
              { 4728, 10, -4 },
              { 3802, 10, -4 },
              { 5701, 10, -4 },
              { -7151, 10, -4 },
              { 1594, 10, -3 },
              { 543, 10, -3 },
              { 416, 10, -3 },
              { -4642, 10, -4 },
              { -1081, 10, -3 },
              { -1581, 10, -3 },
              { 1147, 10, -4 },
              { -19088, 10, -4 },
              { 22164, 10, -4 },
              { -586, 10, -4 },
              { 6263, 10, -4 },
              { 4563, 10, -4 },
              { 7955, 10, -4 },
              { -15333, 10, -4 },
              { 25735, 10, -4 },
              { 7043, 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 "00368D7700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 634993, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35554, 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 {
                  "11405975 8 18335421321758126395",
                  "11646440 116 17988932167016006961",
                  "12107183 9 18336830793018821457",
                  "12166972 35 18343585156924431208",
                  "12236239 1 18334859432777820961",
                  "12516196 113 18408321082169773192",
                  "12553582 1 18187351122270783450",
                  "12616971 3 18410572929011535301",
                  "12633257 1 18407759252685656862",
                  "13073987 5 18265336294978585217",
                  "13140716 1 18337106877721514904",
                  "13533116 47 16917075408684334038",
                  "13583140 156 15697705004345826534",
                  "13685833 64 18259987080308869032",
                  "13862211 1 18333166163259065907",
                  "14123256 10 9511456728021788433",
                  "14251758 9 18411697677635072757",
                  "14251764 18 18409449215111300724",
                  "14251764 30 15719396144068773945",
                  "14341114 176 17775282768667857216",
                  "14420673 8 18409170974124157786",
                  "14739800 52 17843681307967905664",
                  "15042514 8 18269275845584700471",
                  "15142383 8 17603858966789504220",
                  "15183329 4 18335423460778472823",
                  "15196674 1 18338802320504316765",
                  "15348495 7 17703219719420226082",
                  "15461852 350 17131825504203095669",
                  "15537594 2 17967810527208919338",
                  "1577012 14 18340493360956352197",
                  "15788980 27 17632577158224058413",
                  "17492 89 18120096344867353683",
                  "1813 80 17676490523540893084",
                  "18222031 100 18335706022899075184",
                  "19141452 34 18272928341048189486",
                  "19489759 90 17846498115239546137",
                  "20028762 73 18412824706976630118",
                  "21033648 29 17560501924729170152",
                  "21267235 1 18335991921407088707",
                  "21365058 113 15647060343587909318",
                  "21781055 127 17416153657500099673",
                  "21859007 373 18116694267028784661",
                  "221357 26 12685090376443567414",
                  "23402539 116 17988918973008432909",
                  "23522609 53 17679050164677544844",
                  "23559900 14 18131634508525663696",
                  "23569914 152 11679036132820883203",
                  "23569917 315 18343587365361164967",
                  "23569943 247 18048037368151215914",
                  "23622692 88 18409727357040253175",
                  "25147074 1 18266173023184976348",
                  "2767999 5 12247674968020427210",
                  "300161 21 10663825152700068265",
                  "3004659 81 18335990826369939052",
                  "335352 9 18410294709598949205",
                  "3383291 50 18337672018446770835",
                  "345986 75 18042387067936712272",
                  "3472631 163 10807635836670058002",
                  "350125 39 18409732854562001389",
                  "351380 3 17967247585850297930",
                  "404807 14 16622392913032398086",
                  "4073 2 17751367398510271664",
                  "4214541 1 18411140238541572949",
                  "4325135 7 10015864279996675483",
                  "4340502 62 14908183053354207020",
                  "46194498 28 13695588828706596586",
                  "465052 167 18187369830905783674",
                  "5104073 3 18338241582390520721",
                  "5207 217 10735869582320329685",
                  "5385378 56 18129391393283823507",
                  "54039377 194 17677607559226938090",
                  "559249 180 18409164394634628291",
                  "5924683 9 17274245288061399207",
                  "59755656 215 18200599098554792287",
                  "6138700 20 18337395941605127494",
                  "67856867 119 18267864063479067464",
                  "7226269 152 17846499214561439025",
                  "8863177 126 17459766997480911395"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46135, 10, -2 },
                  { 1605, 10, -2 },
                  { 209, 10, -2 },
                  { 101, 10, -2 },
                  { 267, 10, -2 },
                  { 83, 10, -2 },
                  { -21, 10, -2 },
                  { -364, 10, -2 },
                  { -396, 10, -2 },
                  { -15, 10, -2 },
                  { 59, 10, -2 },
                  { -122, 10, -2 },
                  { -4, 10, -2 },
                  { -84, 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 { 1018734, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2478, 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 {
              1,
              6,
              3,
              4,
              2,
              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 {
          "34",
          "1 -0.08",
          "10 0.05",
          "11 0.12",
          "12 0.18",
          "13 0.63",
          "14 0.18",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.15",
          "25 0.37",
          "29 0.15",
          "3 -0.55",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.63",
          "5 -0.05",
          "6 -0.05",
          "7 -0.14",
          "8 -0.15",
          "9 0.53"
        }
      },
      {
        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 { 2, 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 {
          "7",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "5 1 5 6 7 8 rings",
          "6 10 15 16 21 22 23 rings",
          "6 11 12 17 18 19 20 rings",
          "6 3 4 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 2
    }
  }
}