PC-Compounds ::= {
  {
    id {
      id cid 55142065
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        9,
        7,
        9,
        24,
        14,
        17,
        10,
        32,
        33,
        6,
        9,
        20,
        21,
        10,
        11,
        8,
        22,
        23,
        12,
        14,
        13,
        15,
        25,
        16,
        26,
        18,
        27,
        28,
        18,
        29,
        17,
        30,
        19,
        31,
        34,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -7278, 10, -4 },
              { 4138, 10, -4 },
              { 38093, 10, -4 },
              { -14001, 10, -4 },
              { -19015, 10, -4 },
              { -28664, 10, -4 },
              { 16815, 10, -4 },
              { 2564, 10, -3 },
              { -6972, 10, -4 },
              { -25969, 10, -4 },
              { -40535, 10, -4 },
              { 29563, 10, -4 },
              { -35144, 10, -4 },
              { 30135, 10, -4 },
              { -49711, 10, -4 },
              { 37745, 10, -4 },
              { 417, 10, -2 },
              { -47016, 10, -4 },
              { 50478, 10, -4 },
              { -1584, 10, -3 },
              { -23935, 10, -4 },
              { 14977, 10, -4 },
              { 21759, 10, -4 },
              { 3483, 10, -4 },
              { -42781, 10, -4 },
              { 26346, 10, -4 },
              { -33169, 10, -4 },
              { 27419, 10, -4 },
              { -58952, 10, -4 },
              { 40875, 10, -4 },
              { -54161, 10, -4 },
              { -12228, 10, -4 },
              { -6974, 10, -4 },
              { 45521, 10, -4 },
              { 5276, 10, -3 },
              { 59945, 10, -4 }
            },
            y {
              { -13069, 10, -4 },
              { -19695, 10, -4 },
              { 6023, 10, -4 },
              { 15085, 10, -4 },
              { -13271, 10, -4 },
              { -2979, 10, -4 },
              { -22351, 10, -4 },
              { -10207, 10, -4 },
              { -15219, 10, -4 },
              { 10642, 10, -4 },
              { -7188, 10, -4 },
              { -3967, 10, -4 },
              { 20054, 10, -4 },
              { -4869, 10, -4 },
              { 2225, 10, -4 },
              { 7264, 10, -4 },
              { 11821, 10, -4 },
              { 15846, 10, -4 },
              { 23854, 10, -4 },
              { -10823, 10, -4 },
              { -23056, 10, -4 },
              { -26079, 10, -4 },
              { -30362, 10, -4 },
              { -21157, 10, -4 },
              { -17761, 10, -4 },
              { -7772, 10, -4 },
              { 30699, 10, -4 },
              { -9274, 10, -4 },
              { -1051, 10, -4 },
              { 12215, 10, -4 },
              { 23174, 10, -4 },
              { 25013, 10, -4 },
              { 8564, 10, -4 },
              { 32544, 10, -4 },
              { 26241, 10, -4 },
              { 22082, 10, -4 }
            },
            z {
              { -12652, 10, -4 },
              { 6446, 10, -4 },
              { -13062, 10, -4 },
              { 10974, 10, -4 },
              { 8528, 10, -4 },
              { 3608, 10, -4 },
              { 6, 10, -3 },
              { -179, 10, -4 },
              { -561, 10, -4 },
              { 4935, 10, -4 },
              { -2386, 10, -4 },
              { 11612, 10, -4 },
              { 268, 10, -4 },
              { -12148, 10, -4 },
              { -7053, 10, -4 },
              { 11079, 10, -4 },
              { -1393, 10, -4 },
              { -5727, 10, -4 },
              { -2349, 10, -4 },
              { 18739, 10, -4 },
              { 933, 10, -3 },
              { -10081, 10, -4 },
              { 5666, 10, -4 },
              { 16477, 10, -4 },
              { -3519, 10, -4 },
              { 21267, 10, -4 },
              { 1237, 10, -4 },
              { -2169, 10, -3 },
              { -11726, 10, -4 },
              { 20208, 10, -4 },
              { -9363, 10, -4 },
              { 11786, 10, -4 },
              { 14152, 10, -4 },
              { 2093, 10, -4 },
              { -12789, 10, -4 },
              { 2854, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "034966B100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 53473, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35521, 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 {
                  "10498660 4 18413393137429088208",
                  "10670039 82 18335151864654227028",
                  "12596602 18 17095522941278084921",
                  "12633257 1 14996284768710150044",
                  "12670546 177 17203606008135661223",
                  "12788726 201 17027428107564593066",
                  "13551218 46 8934995980372418093",
                  "13675066 3 12396301452452968151",
                  "13965767 371 17749098985768230174",
                  "14123255 352 18337391638527574456",
                  "14123255 52 18409450319039163054",
                  "1420 369 9799695895950625052",
                  "14251764 30 11959439154714900005",
                  "14251764 38 17972305218910886501",
                  "14528608 73 18343014485062338405",
                  "14739800 52 18337939204077142216",
                  "14848178 96 18337673018508673913",
                  "15196674 1 18410855447285503521",
                  "15239191 94 10735870668968277899",
                  "15885798 251 8718825401228768967",
                  "17834072 32 18336830887407738576",
                  "17959699 21 18192990422978609149",
                  "1798214 55 18408889533622567428",
                  "1813 80 12751226009212042139",
                  "193927 3 10807933781917680293",
                  "19784866 135 8358266942604547479",
                  "20291156 8 9943806677300292882",
                  "20715895 44 17827905240428384349",
                  "212916 134 15719678645975334457",
                  "21503847 285 17967535653902533426",
                  "21864079 5 18336547226408328972",
                  "22646028 28 9799690398286861062",
                  "22749437 52 18335706009386464808",
                  "22950370 63 10807930500852874651",
                  "23227448 37 18269552913069624181",
                  "235170 7 16630808798384784533",
                  "23559900 14 18194115210072717187",
                  "245318 6 17387992008065139164",
                  "2838139 119 18342734169890685164",
                  "328317 168 18411133641091816265",
                  "341906 21 18187367653035396974",
                  "351380 3 11024113152711983452",
                  "4028521 119 18272654558030546210",
                  "465052 167 10087631650510353229",
                  "474 4 18113338587372889635",
                  "5104073 3 18114186289779612259",
                  "56633871 153 10809335642306689273",
                  "5924683 9 13840562803913995577",
                  "6328613 192 18113628902468156892",
                  "633830 44 18338514128035465359",
                  "67856867 119 18264197037307227627",
                  "6786 2 13250071016024377411",
                  "7808743 9 18265334100387563912",
                  "7970288 3 10447939360143547020",
                  "88748 71 11095900262652760964",
                  "960060 61 12967122834954556058",
                  "9981440 41 18260829319085402019"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3702, 10, -1 },
                  { 1127, 10, -2 },
                  { 241, 10, -2 },
                  { 114, 10, -2 },
                  { 11, 10, -2 },
                  { 23, 10, -2 },
                  { 5, 10, -2 },
                  { 715, 10, -2 },
                  { 174, 10, -2 },
                  { -68, 10, -2 },
                  { -5, 10, -2 },
                  { -57, 10, -2 },
                  { -2, 10, -2 },
                  { -6, 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 { 782543, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2061, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              42,
              62,
              89,
              80,
              22,
              73,
              118,
              26,
              51,
              109,
              14,
              52,
              91,
              94,
              9,
              64,
              107,
              40,
              88,
              98,
              78,
              38,
              56,
              111,
              23,
              57,
              41,
              54,
              5,
              84,
              53,
              108,
              61,
              96,
              17,
              18,
              75,
              100,
              79,
              114,
              95,
              28,
              82,
              10,
              83,
              32,
              63,
              15,
              81,
              113,
              4,
              66,
              46,
              106,
              29,
              85,
              27,
              97,
              71,
              76,
              6,
              58,
              31,
              50,
              35,
              103,
              68,
              47,
              117,
              39,
              90,
              72,
              99,
              8,
              19,
              37,
              43,
              87,
              34,
              93,
              74,
              92,
              55,
              65,
              102,
              12,
              59,
              110,
              48,
              44,
              101,
              36,
              77,
              16,
              33,
              86,
              116,
              7,
              30,
              112,
              45,
              69,
              2,
              49,
              24,
              115,
              104,
              70,
              60,
              20,
              67,
              105,
              3,
              11,
              13,
              21
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.1",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.16",
          "15 -0.15",
          "16 -0.15",
          "17 0.17",
          "18 -0.15",
          "19 0.14",
          "2 -0.73",
          "24 0.37",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.4",
          "33 0.4",
          "4 -0.9",
          "5 0.2",
          "6 -0.14",
          "7 0.44",
          "8 -0.14",
          "9 0.57"
        }
      },
      {
        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 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "6 3 8 12 14 16 17 rings",
          "6 6 10 11 13 15 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}