PC-Compounds ::= {
  {
    id {
      id cid 11957166
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        16
      },
      aid2 {
        14,
        15,
        15,
        16,
        10,
        11,
        12,
        12,
        15,
        7,
        8,
        9,
        13,
        17,
        18,
        10,
        19,
        11,
        20,
        21,
        22,
        14,
        23,
        24,
        25,
        16,
        26
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 1,
        lbottom 12,
        right 16,
        rtop 3,
        rbottom 26,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -36651, 10, -4 },
              { -38799, 10, -4 },
              { -2419, 10, -3 },
              { 3166, 10, -4 },
              { -17206, 10, -4 },
              { 30428, 10, -4 },
              { 45316, 10, -4 },
              { 23887, 10, -4 },
              { 23049, 10, -4 },
              { 10025, 10, -4 },
              { 9208, 10, -4 },
              { -11332, 10, -4 },
              { 51712, 10, -4 },
              { -20421, 10, -4 },
              { -30953, 10, -4 },
              { -1724, 10, -3 },
              { 49128, 10, -4 },
              { 48521, 10, -4 },
              { 29419, 10, -4 },
              { 27907, 10, -4 },
              { 4536, 10, -4 },
              { 3185, 10, -4 },
              { 48449, 10, -4 },
              { 62616, 10, -4 },
              { 49066, 10, -4 },
              { -6677, 10, -4 }
            },
            y {
              { 3275, 10, -4 },
              { -22845, 10, -4 },
              { 32334, 10, -4 },
              { -2674, 10, -4 },
              { -14516, 10, -4 },
              { -2415, 10, -4 },
              { -2273, 10, -4 },
              { -12951, 10, -4 },
              { 7989, 10, -4 },
              { -12817, 10, -4 },
              { 7592, 10, -4 },
              { -2811, 10, -4 },
              { 4761, 10, -4 },
              { 9042, 10, -4 },
              { -13463, 10, -4 },
              { 2177, 10, -3 },
              { -12542, 10, -4 },
              { 2653, 10, -4 },
              { -2115, 10, -3 },
              { 16219, 10, -4 },
              { -20718, 10, -4 },
              { 15032, 10, -4 },
              { 15195, 10, -4 },
              { 4658, 10, -4 },
              { -2, 10, -2 },
              { 23382, 10, -4 }
            },
            z {
              { -909, 10, -4 },
              { 25, 10, -3 },
              { 338, 10, -3 },
              { -1032, 10, -4 },
              { -15, 10, -3 },
              { -25, 10, -2 },
              { -3302, 10, -4 },
              { 3816, 10, -4 },
              { -8066, 10, -4 },
              { 4412, 10, -4 },
              { -7171, 10, -4 },
              { -252, 10, -4 },
              { 8643, 10, -4 },
              { 314, 10, -4 },
              { -146, 10, -4 },
              { 2715, 10, -4 },
              { -3944, 10, -4 },
              { -12567, 10, -4 },
              { 8286, 10, -4 },
              { -13215, 10, -4 },
              { 9396, 10, -4 },
              { -1221, 10, -3 },
              { 9306, 10, -4 },
              { 7692, 10, -4 },
              { 18043, 10, -4 },
              { 4724, 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 "00B673AE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 483753, 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 {
                  "10646746 165 18343301432028064896",
                  "11132069 177 18334295340584567108",
                  "11806522 49 18334011739604508006",
                  "12173636 292 18340484452624097975",
                  "13140716 1 18046634678786071602",
                  "13296909 8 18411136918020312788",
                  "13760787 5 16587747530054222174",
                  "14144814 61 18335422305358364954",
                  "14178342 30 18335134237955073194",
                  "15375462 478 18410855481640006454",
                  "15442244 35 18119528734942682714",
                  "15536298 74 18338798906095214502",
                  "16945 1 18410586079874354343",
                  "1741750 31 18127412254524968185",
                  "17802600 8 18412260657690448192",
                  "17862501 102 18187640323756509690",
                  "18522853 276 18408322194138788044",
                  "19026448 4 17918277520093169534",
                  "19050596 39 18334582359984203184",
                  "200 152 18334288812192371567",
                  "20510252 161 18272373048699320283",
                  "20645477 56 18269281166188953761",
                  "21267235 1 18335149725491552567",
                  "22182937 141 18059300837868653161",
                  "2297311 6 18271259286618073430",
                  "2306618 200 17967522455130572701",
                  "23402539 116 18411412942741482303",
                  "23557571 272 18059582347357705516",
                  "23559900 14 18057321683359151862",
                  "26918003 58 17749112227131486771",
                  "3312278 4 18334858329272036123",
                  "3545911 37 18409168770715647126",
                  "4214541 1 18339080385234614388",
                  "5104073 3 18339079285765354394",
                  "573450 72 18261664888235522082",
                  "58051976 378 18413107242809814790",
                  "6992083 37 18041852696500395389",
                  "7832392 63 18265056821293188668",
                  "9709674 26 18271812254840905486"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31142, 10, -2 },
                  { 856, 10, -2 },
                  { 227, 10, -2 },
                  { 77, 10, -2 },
                  { 629, 10, -2 },
                  { 107, 10, -2 },
                  { -1, 10, -2 },
                  { -63, 10, -2 },
                  { 86, 10, -2 },
                  { -293, 10, -2 },
                  { 32, 10, -2 },
                  { 44, 10, -2 },
                  { 1, 10, -1 },
                  { -29, 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 { 650265, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1781, 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,
              4,
              5,
              2,
              3,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.24",
          "10 0.21",
          "11 0.21",
          "12 0.83",
          "14 0.12",
          "15 0.92",
          "16 -0.3",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "26 0.15",
          "3 -0.85",
          "4 -0.12",
          "5 -0.66",
          "6 -0.14",
          "7 0.14",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 22, 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 {
          "4",
          "1 13 hydrophobe",
          "1 5 donor",
          "5 1 5 12 14 15 rings",
          "6 4 6 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}