PC-Compounds ::= {
  {
    id {
      id cid 4850
    },
    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,
        38,
        39,
        40
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        16,
        19,
        17,
        19,
        7,
        8,
        11,
        9,
        10,
        13,
        13,
        20,
        13,
        21,
        9,
        23,
        24,
        10,
        25,
        26,
        27,
        28,
        29,
        30,
        12,
        31,
        32,
        14,
        15,
        16,
        33,
        18,
        34,
        17,
        18,
        35,
        36,
        37,
        22,
        38,
        22,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { -42522, 10, -4 },
              { -57313, 10, -4 },
              { -725, 10, -4 },
              { 25871, 10, -4 },
              { 40188, 10, -4 },
              { 4915, 10, -3 },
              { 2239, 10, -4 },
              { 10785, 10, -4 },
              { 14405, 10, -4 },
              { 23227, 10, -4 },
              { -12677, 10, -4 },
              { -2478, 10, -3 },
              { 38825, 10, -4 },
              { -27229, 10, -4 },
              { -33304, 10, -4 },
              { -3844, 10, -3 },
              { -46887, 10, -4 },
              { -44589, 10, -4 },
              { -54482, 10, -4 },
              { 52809, 10, -4 },
              { 61495, 10, -4 },
              { 63955, 10, -4 },
              { -6021, 10, -4 },
              { 4148, 10, -4 },
              { 12897, 10, -4 },
              { 8604, 10, -4 },
              { 16624, 10, -4 },
              { 12082, 10, -4 },
              { 21879, 10, -4 },
              { 31561, 10, -4 },
              { -14907, 10, -4 },
              { -10999, 10, -4 },
              { -208, 10, -2 },
              { -31281, 10, -4 },
              { -5127, 10, -3 },
              { -53348, 10, -4 },
              { -6297, 10, -3 },
              { 53746, 10, -4 },
              { 69631, 10, -4 },
              { 73968, 10, -4 }
            },
            y {
              { 16747, 10, -4 },
              { 12667, 10, -4 },
              { -12699, 10, -4 },
              { -3062, 10, -4 },
              { 15054, 10, -4 },
              { -598, 10, -3 },
              { -3339, 10, -4 },
              { -21527, 10, -4 },
              { 5331, 10, -4 },
              { -1346, 10, -3 },
              { -20545, 10, -4 },
              { -11802, 10, -4 },
              { 2174, 10, -4 },
              { -1483, 10, -4 },
              { -1426, 10, -3 },
              { 6257, 10, -4 },
              { 3927, 10, -4 },
              { -6272, 10, -4 },
              { 20763, 10, -4 },
              { 19781, 10, -4 },
              { -609, 10, -4 },
              { 12336, 10, -4 },
              { 3566, 10, -4 },
              { -8814, 10, -4 },
              { -27542, 10, -4 },
              { -28499, 10, -4 },
              { 11432, 10, -4 },
              { 12148, 10, -4 },
              { -877, 10, -3 },
              { -20533, 10, -4 },
              { -27387, 10, -4 },
              { -26763, 10, -4 },
              { 475, 10, -4 },
              { -22367, 10, -4 },
              { -8077, 10, -4 },
              { 31187, 10, -4 },
              { 20098, 10, -4 },
              { 30062, 10, -4 },
              { -722, 10, -3 },
              { 16384, 10, -4 }
            },
            z {
              { 13484, 10, -4 },
              { -5099, 10, -4 },
              { 4051, 10, -4 },
              { 85, 10, -4 },
              { -4853, 10, -4 },
              { 2759, 10, -4 },
              { -6862, 10, -4 },
              { 6323, 10, -4 },
              { -3524, 10, -4 },
              { 1011, 10, -3 },
              { 978, 10, -4 },
              { -963, 10, -4 },
              { -698, 10, -4 },
              { 8027, 10, -4 },
              { -11788, 10, -4 },
              { 5834, 10, -4 },
              { -4777, 10, -4 },
              { -1378, 10, -3 },
              { 6494, 10, -4 },
              { -5485, 10, -4 },
              { 1893, 10, -4 },
              { -2206, 10, -4 },
              { -885, 10, -3 },
              { -16198, 10, -4 },
              { -2623, 10, -4 },
              { 14504, 10, -4 },
              { -12365, 10, -4 },
              { 4755, 10, -4 },
              { 1994, 10, -3 },
              { 10956, 10, -4 },
              { 927, 10, -3 },
              { -792, 10, -3 },
              { 16537, 10, -4 },
              { -18737, 10, -4 },
              { -22123, 10, -4 },
              { 3304, 10, -4 },
              { 13396, 10, -4 },
              { -8814, 10, -4 },
              { 4679, 10, -4 },
              { -2807, 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 "000012F200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 657055, 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 { 45828, 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 {
                  "10 15 17240489129826222481",
                  "10906281 52 18042136487371339526",
                  "11089746 13 18342171189756201248",
                  "117890 112 18413107282102518252",
                  "12236239 1 18412259532192732302",
                  "12596602 18 17822012008252696369",
                  "12788726 201 17845939502881750353",
                  "13073987 5 18335702805789385058",
                  "13103583 49 11674872265032850375",
                  "13167372 99 18410573968631205376",
                  "13177829 73 18413107256037419416",
                  "13288520 33 9223231849681527003",
                  "13583140 156 14490740308415868967",
                  "13631057 29 18263639748896454515",
                  "13785724 45 17903067838514023786",
                  "14739800 52 18129922568989535960",
                  "14790565 3 18334297595527105436",
                  "15183329 4 18343023272802919686",
                  "15348495 7 15792021120556517440",
                  "15716309 27 8935003676526193948",
                  "17349148 13 11455897983463418190",
                  "17780758 139 11818987487821599599",
                  "17870717 6 15769774663437258815",
                  "18222031 100 11455891334848977006",
                  "18608769 82 18339365288012491731",
                  "18643901 69 15697709424742653837",
                  "19427546 20 18343294895567869327",
                  "19489759 90 17561365097254741454",
                  "19784866 240 10375865282294547019",
                  "20281389 69 18113897160791533716",
                  "20511986 3 18341035368089815456",
                  "21150785 3 10447642535627959928",
                  "21315759 148 13695862606800647944",
                  "22950370 63 8790891782864450766",
                  "23198884 109 18060137643774052335",
                  "23402539 116 18201717366615667692",
                  "23402655 69 18342174483869627214",
                  "23559900 14 16845281761328591571",
                  "270888 7 18339644430600342817",
                  "2767999 5 18410007745585695888",
                  "2838139 119 18342174483648204488",
                  "293599 30 18334295383597653870",
                  "3472631 163 18272090466243792813",
                  "34797466 226 16701462398089760556",
                  "397830 11 13407083660246002844",
                  "441001 317 18343301500262050059",
                  "465052 167 7853579015697132816",
                  "474 4 18334856087351946275",
                  "5104073 3 17822567330771318506",
                  "543368 44 18412823607923327369",
                  "6299153 45 18267303141071567498",
                  "6328613 192 18336271249301649924",
                  "633830 44 18409730655707635430",
                  "636775 72 18270396222111132648",
                  "7062679 6 18412830178780373540",
                  "76465 3 9439402423718124483",
                  "7970288 3 9511454511798331153"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42109, 10, -2 },
                  { 1599, 10, -2 },
                  { 214, 10, -2 },
                  { 104, 10, -2 },
                  { 971, 10, -2 },
                  { 8, 10, -2 },
                  { -4, 10, -2 },
                  { 988, 10, -2 },
                  { -106, 10, -2 },
                  { -69, 10, -2 },
                  { 27, 10, -2 },
                  { -99, 10, -2 },
                  { -3, 10, -2 },
                  { -179, 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 { 917409, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2276, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              18,
              19,
              9,
              5,
              4,
              12,
              8,
              14,
              10,
              7,
              15,
              6,
              17,
              16,
              3,
              11,
              22,
              2,
              21,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.36",
          "10 0.37",
          "11 0.41",
          "12 -0.14",
          "13 0.72",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 0.08",
          "18 -0.15",
          "19 0.56",
          "2 -0.36",
          "20 0.16",
          "21 0.16",
          "22 -0.15",
          "3 -0.81",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.84",
          "40 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 0.27",
          "8 0.27",
          "9 0.37"
        }
      },
      {
        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 { 48, 10, -1 }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 5 acceptor",
          "4 4 5 6 13 cation",
          "5 1 2 16 17 19 rings",
          "6 12 14 15 16 17 18 rings",
          "6 3 4 7 8 9 10 rings",
          "6 5 6 13 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}