PC-Compounds ::= {
  {
    id {
      id cid 57390390
    },
    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
      },
      element {
        cl,
        f,
        f,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        21,
        14,
        17,
        8,
        13,
        12,
        32,
        12,
        8,
        9,
        22,
        23,
        12,
        24,
        10,
        11,
        14,
        25,
        15,
        26,
        17,
        18,
        16,
        16,
        27,
        29,
        19,
        20,
        28,
        21,
        30,
        21,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 7,
        bottom 12,
        below 24,
        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,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { -48197, 10, -4 },
              { 36624, 10, -4 },
              { -30274, 10, -4 },
              { -4696, 10, -4 },
              { -995, 10, -4 },
              { -1565, 10, -3 },
              { 16278, 10, -4 },
              { 1832, 10, -4 },
              { 25259, 10, -4 },
              { 26777, 10, -4 },
              { 32138, 10, -4 },
              { -5932, 10, -4 },
              { -14839, 10, -4 },
              { 35174, 10, -4 },
              { 40533, 10, -4 },
              { 42053, 10, -4 },
              { -27732, 10, -4 },
              { -12261, 10, -4 },
              { -38047, 10, -4 },
              { -22577, 10, -4 },
              { -35471, 10, -4 },
              { 16421, 10, -4 },
              { 2045, 10, -3 },
              { 1752, 10, -4 },
              { 21468, 10, -4 },
              { 3102, 10, -3 },
              { 45882, 10, -4 },
              { -2242, 10, -4 },
              { 48587, 10, -4 },
              { -48041, 10, -4 },
              { -20414, 10, -4 },
              { -61, 10, -2 }
            },
            y {
              { -28055, 10, -4 },
              { -24752, 10, -4 },
              { 9563, 10, -4 },
              { 6695, 10, -4 },
              { 35677, 10, -4 },
              { 30658, 10, -4 },
              { 17229, 10, -4 },
              { 14695, 10, -4 },
              { 5614, 10, -4 },
              { -433, 10, -3 },
              { 4688, 10, -4 },
              { 27653, 10, -4 },
              { -1393, 10, -4 },
              { -15199, 10, -4 },
              { -6182, 10, -4 },
              { -16125, 10, -4 },
              { 163, 10, -4 },
              { -11195, 10, -4 },
              { -8082, 10, -4 },
              { -19438, 10, -4 },
              { -17882, 10, -4 },
              { 1962, 10, -3 },
              { 26072, 10, -4 },
              { 9972, 10, -4 },
              { -3742, 10, -4 },
              { 12355, 10, -4 },
              { -6909, 10, -4 },
              { -12676, 10, -4 },
              { -2459, 10, -3 },
              { -6753, 10, -4 },
              { -27061, 10, -4 },
              { 44014, 10, -4 }
            },
            z {
              { 11033, 10, -4 },
              { -16639, 10, -4 },
              { -17789, 10, -4 },
              { -79, 10, -2 },
              { 12886, 10, -4 },
              { -3707, 10, -4 },
              { -2731, 10, -4 },
              { 1882, 10, -4 },
              { -131, 10, -4 },
              { -9795, 10, -4 },
              { 1197, 10, -3 },
              { 3102, 10, -4 },
              { -3487, 10, -4 },
              { -736, 10, -3 },
              { 14406, 10, -4 },
              { 474, 10, -3 },
              { -8581, 10, -4 },
              { 6097, 10, -4 },
              { -4087, 10, -4 },
              { 10591, 10, -4 },
              { 5499, 10, -4 },
              { -13453, 10, -4 },
              { 2258, 10, -4 },
              { 11789, 10, -4 },
              { -19259, 10, -4 },
              { 19591, 10, -4 },
              { 2383, 10, -3 },
              { 10034, 10, -4 },
              { 6635, 10, -4 },
              { -8146, 10, -4 },
              { 18033, 10, -4 },
              { 13698, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036BB53600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 518307, 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 { 30513, 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 {
                  "10366900 7 18201990011508733466",
                  "1100329 8 16969980364490134827",
                  "116883 192 18411703153744872244",
                  "12363563 72 18411421721659870790",
                  "12422481 6 17915206562731580683",
                  "12506688 2 18263365956876816280",
                  "12553582 1 18271526515214643590",
                  "12623949 98 17831036976104450475",
                  "12714826 92 17967536787441544787",
                  "12788726 201 18409454661119458176",
                  "12824470 246 17895181187013355744",
                  "12892183 10 17632303405635502171",
                  "13052359 8 18191302672382345489",
                  "13140716 1 18411983546295132441",
                  "13533116 47 18050299360359585419",
                  "14178342 30 18120365468060972618",
                  "14252887 29 18342459300262218666",
                  "14866123 147 17979361863141789259",
                  "15422964 175 18341334469665037014",
                  "15885798 251 18409173233455615217",
                  "16752209 62 18116140082897223081",
                  "17804303 29 18114460171401939747",
                  "20403669 9 18261392295040825859",
                  "20600515 1 18189037751290603460",
                  "20645477 70 18191307280423038879",
                  "21279426 13 18260821614847339735",
                  "23184049 29 18410009914654930648",
                  "23526113 38 18265871696827433053",
                  "23557571 272 18341040814472155576",
                  "23558518 356 18054787278338528268",
                  "23559900 14 18337100195032113612",
                  "31174 14 18050572034462307685",
                  "314173 41 18189905398786878586",
                  "3421961 26 18194403522647133161",
                  "474 4 9870934341099408323",
                  "5309563 4 18341620321129786407",
                  "81228 2 18340769217636045120",
                  "9709674 26 18199178504299536620"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40188, 10, -2 },
                  { 875, 10, -2 },
                  { 348, 10, -2 },
                  { 136, 10, -2 },
                  { 123, 10, -2 },
                  { 227, 10, -2 },
                  { 1, 10, -1 },
                  { -841, 10, -2 },
                  { -89, 10, -2 },
                  { 89, 10, -2 },
                  { -66, 10, -2 },
                  { -41, 10, -2 },
                  { -22, 10, -2 },
                  { 175, 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 { 851668, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2248, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              131,
              43,
              5,
              98,
              161,
              184,
              24,
              198,
              35,
              105,
              200,
              148,
              175,
              11,
              176,
              71,
              123,
              125,
              151,
              107,
              159,
              13,
              77,
              75,
              4,
              140,
              169,
              196,
              134,
              102,
              110,
              182,
              69,
              135,
              167,
              210,
              106,
              190,
              139,
              118,
              187,
              49,
              25,
              42,
              99,
              8,
              168,
              116,
              164,
              62,
              132,
              63,
              195,
              194,
              152,
              85,
              129,
              53,
              97,
              44,
              40,
              64,
              143,
              70,
              205,
              14,
              211,
              186,
              26,
              101,
              58,
              74,
              84,
              48,
              96,
              41,
              52,
              91,
              100,
              104,
              179,
              126,
              157,
              174,
              144,
              29,
              92,
              165,
              214,
              181,
              68,
              23,
              67,
              87,
              66,
              119,
              83,
              46,
              127,
              50,
              103,
              72,
              76,
              212,
              79,
              33,
              12,
              19,
              215,
              147,
              3,
              94,
              32,
              197,
              65,
              202,
              183,
              34,
              207,
              115,
              59,
              145,
              38,
              130,
              90,
              113,
              117,
              86,
              81,
              208,
              82,
              209,
              10,
              21,
              51,
              177,
              204,
              163,
              188,
              191,
              20,
              89,
              60,
              93,
              111,
              141,
              166,
              122,
              17,
              22,
              170,
              112,
              178,
              142,
              154,
              80,
              27,
              95,
              213,
              88,
              2,
              30,
              128,
              171,
              73,
              206,
              153,
              57,
              55,
              61,
              138,
              146,
              56,
              192,
              149,
              109,
              36,
              7,
              156,
              9,
              193,
              136,
              185,
              189,
              15,
              133,
              137,
              47,
              45,
              158,
              114,
              124,
              39,
              155,
              180,
              160,
              18,
              6,
              150,
              78,
              162,
              173,
              37,
              54,
              120,
              31,
              172,
              16,
              121,
              199,
              201,
              28,
              108,
              203
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.18",
          "10 -0.15",
          "11 -0.15",
          "12 0.66",
          "13 0.08",
          "14 0.19",
          "15 -0.15",
          "16 -0.15",
          "17 0.19",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 0.18",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.19",
          "30 0.15",
          "31 0.15",
          "32 0.5",
          "4 -0.36",
          "5 -0.65",
          "6 -0.57",
          "7 0.14",
          "8 0.34",
          "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 {
          "6",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 5 6 12 anion",
          "6 13 17 18 19 20 21 rings",
          "6 9 10 11 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}