PC-Compounds ::= {
  {
    id {
      id cid 70585623
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        9,
        10,
        8,
        27,
        11,
        28,
        17,
        29,
        18,
        30,
        17,
        18,
        9,
        11,
        19,
        20,
        21,
        12,
        13,
        22,
        23,
        15,
        17,
        14,
        24,
        16,
        18,
        16,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 11,
        below 19,
        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
        },
        conformers {
          {
            x {
              { 10301, 10, -4 },
              { 36852, 10, -4 },
              { 5395, 10, -3 },
              { -3, 10, -3 },
              { -29485, 10, -4 },
              { 12852, 10, -4 },
              { -46854, 10, -4 },
              { 3224, 10, -3 },
              { 17293, 10, -4 },
              { -2645, 10, -4 },
              { 40082, 10, -4 },
              { -656, 10, -3 },
              { -11965, 10, -4 },
              { -25199, 10, -4 },
              { -19796, 10, -4 },
              { -29116, 10, -4 },
              { 3005, 10, -4 },
              { -34925, 10, -4 },
              { 34262, 10, -4 },
              { 13736, 10, -4 },
              { 15339, 10, -4 },
              { 38741, 10, -4 },
              { 37048, 10, -4 },
              { -8675, 10, -4 },
              { -23182, 10, -4 },
              { -39385, 10, -4 },
              { 35099, 10, -4 },
              { 58673, 10, -4 },
              { 6462, 10, -4 },
              { -36123, 10, -4 }
            },
            y {
              { -686, 10, -4 },
              { -8441, 10, -4 },
              { -13683, 10, -4 },
              { 35805, 10, -4 },
              { -28484, 10, -4 },
              { 26764, 10, -4 },
              { -15291, 10, -4 },
              { -7024, 10, -4 },
              { -9997, 10, -4 },
              { 2085, 10, -4 },
              { -16756, 10, -4 },
              { 15077, 10, -4 },
              { -8289, 10, -4 },
              { -5671, 10, -4 },
              { 17695, 10, -4 },
              { 7321, 10, -4 },
              { 26053, 10, -4 },
              { -1648, 10, -3 },
              { 3348, 10, -4 },
              { -9461, 10, -4 },
              { -20058, 10, -4 },
              { -27078, 10, -4 },
              { -1598, 10, -3 },
              { -18295, 10, -4 },
              { 2773, 10, -3 },
              { 9572, 10, -4 },
              { -17578, 10, -4 },
              { -20028, 10, -4 },
              { 43156, 10, -4 },
              { -35703, 10, -4 }
            },
            z {
              { -7127, 10, -4 },
              { -12778, 10, -4 },
              { 8412, 10, -4 },
              { 832, 10, -3 },
              { -2842, 10, -4 },
              { -808, 10, -3 },
              { 3555, 10, -4 },
              { 678, 10, -4 },
              { 1067, 10, -4 },
              { -3625, 10, -4 },
              { 9383, 10, -4 },
              { -397, 10, -4 },
              { -3309, 10, -4 },
              { 234, 10, -4 },
              { 3148, 10, -4 },
              { 3462, 10, -4 },
              { -671, 10, -4 },
              { 568, 10, -4 },
              { 3552, 10, -4 },
              { 11438, 10, -4 },
              { -2833, 10, -4 },
              { 5979, 10, -4 },
              { 1987, 10, -3 },
              { -5978, 10, -4 },
              { 5591, 10, -4 },
              { 6221, 10, -4 },
              { -15611, 10, -4 },
              { 14068, 10, -4 },
              { 8063, 10, -4 },
              { -2587, 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 "04350D1700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 587754, 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 { 61032, 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 {
                  "10319926 262 18053924188372137234",
                  "10989021 7 18339928215883972997",
                  "11265709 11 18409730664080837267",
                  "11578080 2 17750495395205184348",
                  "12553582 1 18411428314429752847",
                  "13140716 1 18413107238509709056",
                  "14081887 123 18268982095068556114",
                  "14420673 8 17475229103608069354",
                  "14787075 74 18187926252777706680",
                  "15042514 8 18266462005643129203",
                  "15375462 189 18113907026283758179",
                  "16945 1 18196664994606141757",
                  "18186145 218 12324250446752337534",
                  "18222031 100 18272933846885085167",
                  "200 152 17530964648982752858",
                  "20510252 161 17840021840885206456",
                  "20600515 1 18198632037893319661",
                  "20645477 70 18122058965129020527",
                  "20671657 53 18334012826109667863",
                  "21339142 51 18337100160239800269",
                  "21452121 71 18335711592901738111",
                  "21501502 16 18268160910465185009",
                  "21650355 55 18339637841455476233",
                  "2297311 6 18342466889912724238",
                  "2306618 200 17823972334221163284",
                  "23366157 5 18116720814041993997",
                  "23402539 116 18340758252389145223",
                  "23419403 2 18191278641713069613",
                  "23557571 272 18058182639196134214",
                  "23559900 14 18338226154445785376",
                  "2748010 2 18342444950539391573",
                  "3071541 250 18340216305026066509",
                  "43471831 8 17691120861040598241",
                  "5493415 88 18410007762675790253",
                  "5902787 121 18410296929696185630",
                  "7364860 26 18126008401651637053",
                  "81228 2 18124889957681400197",
                  "8863177 126 17680444526506543011",
                  "90316 7 18265054630749286256"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32935, 10, -2 },
                  { 788, 10, -2 },
                  { 335, 10, -2 },
                  { 86, 10, -2 },
                  { 647, 10, -2 },
                  { 241, 10, -2 },
                  { -4, 10, -2 },
                  { -753, 10, -2 },
                  { 158, 10, -2 },
                  { -123, 10, -2 },
                  { 32, 10, -2 },
                  { 6, 10, -1 },
                  { 2, 10, -2 },
                  { -65, 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 { 686876, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1864, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              16,
              30,
              29,
              15,
              26,
              23,
              25,
              31,
              24,
              33,
              17,
              8,
              27,
              12,
              21,
              32,
              10,
              2,
              19,
              11,
              28,
              20,
              3,
              6,
              18,
              7,
              9,
              14,
              22,
              34,
              4,
              13,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.36",
          "10 0.08",
          "11 0.28",
          "12 0.09",
          "13 -0.15",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 0.63",
          "18 0.63",
          "2 -0.68",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.4",
          "28 0.4",
          "29 0.5",
          "3 -0.68",
          "30 0.5",
          "4 -0.65",
          "5 -0.65",
          "6 -0.57",
          "7 -0.57",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 6, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 4 6 17 anion",
          "3 5 7 18 anion",
          "6 10 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}