PC-Compounds ::= {
  {
    id {
      id cid 63020137
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        14
      },
      aid2 {
        9,
        13,
        10,
        26,
        10,
        12,
        13,
        6,
        7,
        10,
        15,
        8,
        16,
        17,
        9,
        18,
        19,
        11,
        20,
        21,
        12,
        22,
        23,
        24,
        25,
        14,
        27,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 10,
        below 15,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -20238, 10, -4 },
              { 931, 10, -3 },
              { 1384, 10, -3 },
              { -32799, 10, -4 },
              { 12674, 10, -4 },
              { 27038, 10, -4 },
              { 2147, 10, -4 },
              { 3703, 10, -3 },
              { -12009, 10, -4 },
              { 11956, 10, -4 },
              { 51188, 10, -4 },
              { -20236, 10, -4 },
              { -33912, 10, -4 },
              { -45989, 10, -4 },
              { 10583, 10, -4 },
              { 2712, 10, -3 },
              { 30412, 10, -4 },
              { 2926, 10, -4 },
              { 4235, 10, -4 },
              { 34222, 10, -4 },
              { 36842, 10, -4 },
              { 54412, 10, -4 },
              { 58167, 10, -4 },
              { 51857, 10, -4 },
              { -17555, 10, -4 },
              { 9022, 10, -4 },
              { -43766, 10, -4 },
              { -50029, 10, -4 },
              { -53818, 10, -4 }
            },
            y {
              { 14042, 10, -4 },
              { -13279, 10, -4 },
              { -21031, 10, -4 },
              { -7073, 10, -4 },
              { 3058, 10, -4 },
              { 5893, 10, -4 },
              { 6289, 10, -4 },
              { 7297, 10, -4 },
              { 3353, 10, -4 },
              { -11628, 10, -4 },
              { 9343, 10, -4 },
              { -7246, 10, -4 },
              { 3689, 10, -4 },
              { 7292, 10, -4 },
              { 9195, 10, -4 },
              { 15271, 10, -4 },
              { -1956, 10, -4 },
              { 16846, 10, -4 },
              { 436, 10, -4 },
              { 15779, 10, -4 },
              { -1672, 10, -4 },
              { 832, 10, -4 },
              { 10373, 10, -4 },
              { 18396, 10, -4 },
              { -15461, 10, -4 },
              { -22756, 10, -4 },
              { 7878, 10, -4 },
              { 16926, 10, -4 },
              { -24, 10, -3 }
            },
            z {
              { 3514, 10, -4 },
              { 16505, 10, -4 },
              { -4325, 10, -4 },
              { -4526, 10, -4 },
              { -705, 10, -4 },
              { -5454, 10, -4 },
              { -11503, 10, -4 },
              { 6052, 10, -4 },
              { -7077, 10, -4 },
              { 3287, 10, -4 },
              { 875, 10, -4 },
              { -10264, 10, -4 },
              { 2939, 10, -4 },
              { 10682, 10, -4 },
              { 8155, 10, -4 },
              { -1116, 10, -3 },
              { -12342, 10, -4 },
              { -14401, 10, -4 },
              { -20558, 10, -4 },
              { 124, 10, -2 },
              { 12345, 10, -4 },
              { -5208, 10, -4 },
              { 9243, 10, -4 },
              { -5242, 10, -4 },
              { -16775, 10, -4 },
              { 19017, 10, -4 },
              { 21386, 10, -4 },
              { 7407, 10, -4 },
              { 9314, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03C19C6900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 114121, 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 { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10219947 1 17385720313951803868",
                  "10922049 32 18411419527448384854",
                  "11132069 177 18260260884685024596",
                  "12346645 44 18413668011141070716",
                  "124424 183 13398633861461911852",
                  "12507560 40 18263648359962465493",
                  "13690532 89 7997972366480834549",
                  "14252887 29 18113911416035662115",
                  "14943859 89 17632858646301877188",
                  "15048467 5 16343707642460884640",
                  "15207287 21 15864073182470612953",
                  "15375358 24 17240476988438739621",
                  "15775835 57 18131072615028422889",
                  "15848700 24 10159703478117113130",
                  "17834072 14 15647320910304833657",
                  "18186145 218 18271798056285770380",
                  "187816 3 13254804555474069932",
                  "201361 129 18201159849663903082",
                  "20233049 118 15554448478995388624",
                  "20279233 1 16660361463927268407",
                  "204376 136 17749110036634615096",
                  "20645477 70 18042952204239470343",
                  "21061003 4 17603580859172798309",
                  "21069387 34 11314313836283378193",
                  "22224240 67 18040436632813365873",
                  "23236772 104 18410852179126556057",
                  "23402539 116 12757140299426934527",
                  "26918003 58 17385728010797156641",
                  "34934 24 18411978031963293077",
                  "366044 4 18409726305353631022",
                  "449060 50 18411985741192024173",
                  "57812782 119 14490466491397352532",
                  "633830 44 18059570338966756316",
                  "7364860 26 18058171631052867382",
                  "74978 22 11815599909185771309"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 27524, 10, -2 },
                  { 834, 10, -2 },
                  { 15, 10, -1 },
                  { 114, 10, -2 },
                  { 245, 10, -2 },
                  { 52, 10, -2 },
                  { -15, 10, -2 },
                  { -329, 10, -2 },
                  { -179, 10, -2 },
                  { 25, 10, -2 },
                  { -14, 10, -2 },
                  { -21, 10, -2 },
                  { 14, 10, -2 },
                  { -55, 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 { 534568, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1687, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              183,
              130,
              57,
              81,
              139,
              131,
              201,
              155,
              180,
              186,
              196,
              190,
              82,
              23,
              171,
              197,
              156,
              164,
              117,
              166,
              31,
              170,
              133,
              154,
              200,
              99,
              78,
              37,
              179,
              144,
              119,
              127,
              128,
              167,
              104,
              10,
              192,
              165,
              194,
              98,
              143,
              105,
              66,
              96,
              41,
              135,
              202,
              138,
              177,
              110,
              182,
              112,
              24,
              129,
              120,
              20,
              114,
              175,
              89,
              5,
              198,
              30,
              97,
              178,
              132,
              46,
              111,
              52,
              185,
              69,
              174,
              134,
              187,
              49,
              193,
              76,
              83,
              60,
              168,
              176,
              40,
              71,
              56,
              64,
              101,
              173,
              39,
              189,
              14,
              113,
              107,
              122,
              68,
              159,
              43,
              67,
              116,
              33,
              181,
              85,
              84,
              19,
              93,
              184,
              35,
              44,
              26,
              136,
              141,
              90,
              188,
              169,
              158,
              151,
              16,
              79,
              80,
              54,
              32,
              95,
              50,
              115,
              191,
              108,
              63,
              61,
              153,
              88,
              48,
              125,
              22,
              152,
              55,
              161,
              162,
              172,
              59,
              149,
              102,
              146,
              87,
              150,
              118,
              73,
              109,
              1,
              47,
              4,
              65,
              51,
              72,
              42,
              126,
              157,
              163,
              94,
              7,
              100,
              28,
              3,
              86,
              199,
              121,
              137,
              17,
              103,
              70,
              75,
              142,
              13,
              62,
              15,
              123,
              9,
              145,
              18,
              106,
              58,
              25,
              147,
              38,
              74,
              29,
              148,
              36,
              140,
              195,
              91,
              45,
              34,
              124,
              11,
              92,
              27,
              160,
              21,
              53,
              8,
              77,
              6,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.08",
          "10 0.66",
          "12 0.08",
          "13 0.2",
          "14 0.18",
          "2 -0.65",
          "25 0.15",
          "26 0.5",
          "3 -0.57",
          "4 -0.57",
          "5 0.06",
          "7 0.18",
          "9 -0.14"
        }
      },
      {
        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 { 5, 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 11 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 3 10 anion",
          "4 5 6 7 8 hydrophobe",
          "5 1 4 9 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}