PC-Compounds ::= {
  {
    id {
      id cid 70867475
    },
    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,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        8,
        9,
        12,
        14,
        19,
        20,
        19,
        7,
        9,
        22,
        23,
        7,
        8,
        10,
        16,
        11,
        24,
        25,
        15,
        26,
        12,
        27,
        15,
        14,
        17,
        28,
        29,
        30,
        31,
        32,
        19,
        33,
        18,
        34,
        35,
        36,
        37,
        38,
        21,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 5,
        lbottom 6,
        right 16,
        rtop 19,
        rbottom 33,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 3417, 10, -4 },
              { -37808, 10, -4 },
              { 45718, 10, -4 },
              { 4776, 10, -3 },
              { 24891, 10, -4 },
              { 396, 10, -3 },
              { 1877, 10, -3 },
              { -2872, 10, -4 },
              { 16982, 10, -4 },
              { -3681, 10, -4 },
              { -16844, 10, -4 },
              { -24219, 10, -4 },
              { -5835, 10, -3 },
              { -44889, 10, -4 },
              { -17646, 10, -4 },
              { 26416, 10, -4 },
              { -66421, 10, -4 },
              { -79671, 10, -4 },
              { 41107, 10, -4 },
              { 59929, 10, -4 },
              { 63447, 10, -4 },
              { 35335, 10, -4 },
              { 24403, 10, -4 },
              { 17148, 10, -4 },
              { 21363, 10, -4 },
              { 1027, 10, -4 },
              { -21974, 10, -4 },
              { -63977, 10, -4 },
              { -56724, 10, -4 },
              { -46359, 10, -4 },
              { -39437, 10, -4 },
              { -2298, 10, -3 },
              { 2243, 10, -3 },
              { -60683, 10, -4 },
              { -68333, 10, -4 },
              { -78084, 10, -4 },
              { -85294, 10, -4 },
              { -85805, 10, -4 },
              { 64708, 10, -4 },
              { 6339, 10, -3 },
              { 5859, 10, -3 },
              { 59885, 10, -4 },
              { 7426, 10, -3 }
            },
            y {
              { -25382, 10, -4 },
              { -6215, 10, -4 },
              { 14091, 10, -4 },
              { -2486, 10, -4 },
              { -17299, 10, -4 },
              { -4244, 10, -4 },
              { -4242, 10, -4 },
              { -14911, 10, -4 },
              { -22667, 10, -4 },
              { 5732, 10, -4 },
              { -15608, 10, -4 },
              { -5577, 10, -4 },
              { 4287, 10, -4 },
              { 6173, 10, -4 },
              { 5086, 10, -4 },
              { 6384, 10, -4 },
              { 17236, 10, -4 },
              { 15416, 10, -4 },
              { 5174, 10, -4 },
              { 14348, 10, -4 },
              { 24703, 10, -4 },
              { -16518, 10, -4 },
              { -24365, 10, -4 },
              { -15802, 10, -4 },
              { -32131, 10, -4 },
              { 14092, 10, -4 },
              { -23961, 10, -4 },
              { -3615, 10, -4 },
              { 651, 10, -4 },
              { 923, 10, -3 },
              { 14034, 10, -4 },
              { 12956, 10, -4 },
              { 1617, 10, -3 },
              { 25128, 10, -4 },
              { 2061, 10, -3 },
              { 12374, 10, -4 },
              { 24806, 10, -4 },
              { 7797, 10, -4 },
              { 16928, 10, -4 },
              { 4472, 10, -4 },
              { 22353, 10, -4 },
              { 34605, 10, -4 },
              { 25164, 10, -4 }
            },
            z {
              { -8901, 10, -4 },
              { 4094, 10, -4 },
              { -2975, 10, -4 },
              { 12994, 10, -4 },
              { -716, 10, -4 },
              { 3578, 10, -4 },
              { 3575, 10, -4 },
              { -2575, 10, -4 },
              { -12531, 10, -4 },
              { 9845, 10, -4 },
              { -2316, 10, -4 },
              { 3903, 10, -4 },
              { -2499, 10, -4 },
              { 4352, 10, -4 },
              { 9956, 10, -4 },
              { 6541, 10, -4 },
              { -2727, 10, -4 },
              { -9957, 10, -4 },
              { 6204, 10, -4 },
              { -4689, 10, -4 },
              { -15157, 10, -4 },
              { -3853, 10, -4 },
              { 7665, 10, -4 },
              { -21097, 10, -4 },
              { -15884, 10, -4 },
              { 14953, 10, -4 },
              { -7024, 10, -4 },
              { 2627, 10, -4 },
              { -12725, 10, -4 },
              { 14775, 10, -4 },
              { -1034, 10, -4 },
              { 15211, 10, -4 },
              { 8935, 10, -4 },
              { -7724, 10, -4 },
              { 7525, 10, -4 },
              { -20352, 10, -4 },
              { -9986, 10, -4 },
              { -5042, 10, -4 },
              { 4828, 10, -4 },
              { -7938, 10, -4 },
              { -24685, 10, -4 },
              { -1213, 10, -3 },
              { -16723, 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 "04395A1300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 56968, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 30476, 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 {
                  "10 15 18113343016349101665",
                  "10554248 39 18336814308506954959",
                  "10693767 8 16773237284300205614",
                  "10730089 47 11455892455350040581",
                  "10883706 17 13758069718915213716",
                  "10906281 52 18340219517967546369",
                  "117890 112 17894912936077607257",
                  "12011746 2 17989209260857218776",
                  "12236239 1 18260830457942129512",
                  "12596602 18 17385444332227975649",
                  "13257819 101 18186792570147557141",
                  "13540713 5 17200810899491447891",
                  "13685833 64 8934998179005056125",
                  "13782708 43 11312056539349585833",
                  "14528608 73 17918269844775569401",
                  "15048467 5 18261109677802865113",
                  "15475509 35 10519987028479912044",
                  "15961568 22 18187367614581983405",
                  "17980427 23 17822013163662403879",
                  "18335252 114 18412823577800852692",
                  "20157964 124 18341047416032353859",
                  "20281389 69 17458339711408742813",
                  "20554085 129 17417510481162047994",
                  "20567600 247 13254807814874395052",
                  "20612939 158 18129948875274255023",
                  "20645477 70 17773876407375785391",
                  "21150785 3 16415466165584272449",
                  "21344244 181 14836124381242571428",
                  "21344244 78 14129063603680102503",
                  "21521239 73 16056887914152679588",
                  "21637258 2 12391518567976032012",
                  "22122407 14 17386583469277343348",
                  "2215653 11 16988574519634905524",
                  "23402655 69 17917987244839355875",
                  "23559900 14 18059575716071209934",
                  "312425 54 15791730819195180569",
                  "33532 11 10591752196018303589",
                  "335352 9 18202000993867210206",
                  "4072396 5 18271511014546128482",
                  "4073 2 18335143073457591011",
                  "4340502 62 17458627783397166075",
                  "59682541 52 16988572264623958620",
                  "6327066 14 18340487884804588484"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 40869, 10, -2 },
                  { 1712, 10, -2 },
                  { 237, 10, -2 },
                  { 114, 10, -2 },
                  { 1727, 10, -2 },
                  { 35, 10, -2 },
                  { -12, 10, -2 },
                  { -1712, 10, -2 },
                  { -546, 10, -2 },
                  { -185, 10, -2 },
                  { -122, 10, -2 },
                  { -74, 10, -2 },
                  { -15, 10, -2 },
                  { -39, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 844592, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2344, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              48,
              18,
              70,
              41,
              8,
              30,
              25,
              6,
              47,
              33,
              17,
              69,
              50,
              21,
              11,
              39,
              61,
              26,
              13,
              68,
              36,
              55,
              58,
              15,
              19,
              12,
              22,
              59,
              64,
              54,
              35,
              53,
              23,
              10,
              62,
              45,
              66,
              20,
              67,
              46,
              37,
              57,
              14,
              42,
              51,
              28,
              27,
              32,
              16,
              29,
              43,
              38,
              52,
              3,
              56,
              31,
              24,
              2,
              60,
              49,
              5,
              9,
              63,
              34,
              65,
              7,
              4,
              44,
              40
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "21",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 0.08",
          "14 0.28",
          "15 -0.15",
          "16 -0.14",
          "19 0.71",
          "2 -0.36",
          "20 0.28",
          "26 0.15",
          "27 0.15",
          "3 -0.43",
          "32 0.15",
          "33 0.15",
          "4 -0.57",
          "5 0.14",
          "6 0.03",
          "7 -0.17",
          "8 0.08",
          "9 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 76, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "6",
          "1 1 acceptor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "6 1 5 6 7 8 9 rings",
          "6 6 8 10 11 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}