PC-Compounds ::= {
  {
    id {
      id cid 70694332
    },
    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,
        o,
        o,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        10,
        15,
        18,
        16,
        19,
        5,
        10,
        24,
        6,
        7,
        20,
        8,
        21,
        22,
        9,
        23,
        12,
        25,
        11,
        26,
        12,
        13,
        14,
        27,
        15,
        28,
        17,
        29,
        16,
        17,
        30,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 7,
        below 20,
        parity any,
        type tetrahedral
      },
      planar {
        left 7,
        ltop 5,
        lbottom 23,
        right 9,
        rtop 26,
        rbottom 11,
        parity opposite,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { -47562, 10, -4 },
              { 28377, 10, -4 },
              { 49399, 10, -4 },
              { -35728, 10, -4 },
              { -28531, 10, -4 },
              { -35861, 10, -4 },
              { -14564, 10, -4 },
              { -41493, 10, -4 },
              { -3671, 10, -4 },
              { -42747, 10, -4 },
              { 10213, 10, -4 },
              { -44423, 10, -4 },
              { 12814, 10, -4 },
              { 20763, 10, -4 },
              { 25963, 10, -4 },
              { 36513, 10, -4 },
              { 33912, 10, -4 },
              { 17038, 10, -4 },
              { 59589, 10, -4 },
              { -28304, 10, -4 },
              { -44188, 10, -4 },
              { -29138, 10, -4 },
              { -13674, 10, -4 },
              { -34525, 10, -4 },
              { -43356, 10, -4 },
              { -4876, 10, -4 },
              { -48688, 10, -4 },
              { 4471, 10, -4 },
              { 18909, 10, -4 },
              { 41593, 10, -4 },
              { 20811, 10, -4 },
              { 10528, 10, -4 },
              { 11633, 10, -4 },
              { 69191, 10, -4 },
              { 59789, 10, -4 },
              { 58788, 10, -4 }
            },
            y {
              { 156, 10, -2 },
              { 21929, 10, -4 },
              { 3781, 10, -4 },
              { -3795, 10, -4 },
              { -12609, 10, -4 },
              { -13981, 10, -4 },
              { -7378, 10, -4 },
              { -886, 10, -4 },
              { -14078, 10, -4 },
              { 7381, 10, -4 },
              { -9374, 10, -4 },
              { 9108, 10, -4 },
              { 4193, 10, -4 },
              { -18478, 10, -4 },
              { 8655, 10, -4 },
              { -449, 10, -4 },
              { -14015, 10, -4 },
              { 30567, 10, -4 },
              { -6171, 10, -4 },
              { -22451, 10, -4 },
              { -21056, 10, -4 },
              { -1804, 10, -3 },
              { 2237, 10, -4 },
              { -5277, 10, -4 },
              { 375, 10, -4 },
              { -23832, 10, -4 },
              { 18409, 10, -4 },
              { 11085, 10, -4 },
              { -29089, 10, -4 },
              { -2165, 10, -3 },
              { 40716, 10, -4 },
              { 28217, 10, -4 },
              { 30714, 10, -4 },
              { -1047, 10, -4 },
              { -11012, 10, -4 },
              { -13393, 10, -4 }
            },
            z {
              { -14288, 10, -4 },
              { 2579, 10, -4 },
              { 1345, 10, -4 },
              { -10546, 10, -4 },
              { -145, 10, -3 },
              { 11918, 10, -4 },
              { 98, 10, -4 },
              { 16526, 10, -4 },
              { -3968, 10, -4 },
              { -6526, 10, -4 },
              { -2571, 10, -4 },
              { 8128, 10, -4 },
              { -634, 10, -4 },
              { -3187, 10, -4 },
              { 688, 10, -4 },
              { 71, 10, -4 },
              { -1868, 10, -4 },
              { 309, 10, -3 },
              { 596, 10, -4 },
              { -6293, 10, -4 },
              { 1092, 10, -3 },
              { 19572, 10, -4 },
              { 5074, 10, -4 },
              { -20522, 10, -4 },
              { 27149, 10, -4 },
              { -8627, 10, -4 },
              { 117, 10, -2 },
              { -499, 10, -4 },
              { -4681, 10, -4 },
              { -2448, 10, -4 },
              { 4728, 10, -4 },
              { 11582, 10, -4 },
              { -6437, 10, -4 },
              { 1806, 10, -4 },
              { -9228, 10, -4 },
              { 8792, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0436B5BC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 630896, 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 { 30451, 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 17749099011290237355",
                  "11471102 20 18341891879353454070",
                  "11545043 162 17603308171677744739",
                  "12236239 1 17418374687983401399",
                  "12507557 5 18413673525863267771",
                  "12596602 18 14634882967371497533",
                  "12670546 177 12823292411921835027",
                  "13402501 40 18261665970631214533",
                  "13583140 156 18333732433702651275",
                  "13675066 3 18114188527278406407",
                  "14252887 29 13334729112179888938",
                  "14790565 3 18193562396764249884",
                  "15003188 100 18336250302735318997",
                  "15081414 286 18343313543835664244",
                  "1601671 61 18413110559157225534",
                  "16988056 13 13096408626692632315",
                  "18186145 218 18272379684534919375",
                  "19433438 28 18186805820074205131",
                  "20645477 56 18259704489368830439",
                  "20645477 70 18201440212055005406",
                  "20681677 76 18335980969446264199",
                  "21033648 29 18187354437722103669",
                  "21033650 10 15122414106475696154",
                  "21709351 56 18343580780489575230",
                  "22289505 5 18339356375585574188",
                  "231179 274 18408885122406558183",
                  "23402539 116 14692574303762966450",
                  "23402655 69 18131068225361122774",
                  "23559900 14 18201441359496802302",
                  "3268164 11 14979953649693895731",
                  "3545911 37 18412265034462517867",
                  "4214541 1 18411419540080390867",
                  "4325135 7 18131631202039188471",
                  "474 4 18343304781606807091",
                  "5104073 3 18339359781368306178",
                  "602551 16 16298677182141431818",
                  "6328613 192 18340492270261674484",
                  "9971528 1 17917998244055422310"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36842, 10, -2 },
                  { 1202, 10, -2 },
                  { 226, 10, -2 },
                  { 104, 10, -2 },
                  { 8, 10, -1 },
                  { 152, 10, -2 },
                  { 9, 10, -2 },
                  { 113, 10, -2 },
                  { 65, 10, -2 },
                  { 101, 10, -2 },
                  { 3, 10, -2 },
                  { -17, 10, -1 },
                  { 6, 10, -2 },
                  { 87, 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 { 773796, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2068, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              48,
              40,
              19,
              63,
              32,
              21,
              83,
              78,
              58,
              57,
              14,
              87,
              79,
              26,
              34,
              5,
              61,
              69,
              35,
              81,
              22,
              37,
              4,
              67,
              16,
              12,
              86,
              82,
              74,
              25,
              30,
              9,
              33,
              64,
              15,
              60,
              11,
              77,
              24,
              7,
              27,
              66,
              17,
              73,
              45,
              65,
              18,
              49,
              10,
              36,
              41,
              31,
              20,
              51,
              38,
              3,
              62,
              28,
              6,
              52,
              70,
              8,
              80,
              50,
              71,
              39,
              29,
              88,
              2,
              68,
              59,
              84,
              56,
              53,
              72,
              13,
              85,
              76,
              23,
              47,
              75,
              55,
              44,
              54,
              42,
              46,
              43
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.57",
          "10 0.62",
          "11 0.03",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.08",
          "16 0.08",
          "17 -0.15",
          "18 0.28",
          "19 0.28",
          "2 -0.36",
          "23 0.15",
          "24 0.37",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "4 -0.73",
          "5 0.44",
          "6 0.14",
          "7 -0.29",
          "8 -0.29",
          "9 -0.18"
        }
      },
      {
        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 { 46, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "6 11 13 14 15 16 17 rings",
          "6 4 5 6 8 10 12 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}