PC-Compounds ::= {
  {
    id {
      id cid 6362174
    },
    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 {
        n,
        n,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        8,
        9,
        8,
        14,
        26,
        9,
        15,
        14,
        19,
        15,
        22,
        7,
        8,
        10,
        9,
        11,
        12,
        24,
        13,
        25,
        13,
        27,
        28,
        16,
        18,
        17,
        29,
        20,
        30,
        21,
        31,
        20,
        32,
        33,
        23,
        34,
        23,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop -1,
        lbottom 15,
        right 9,
        rtop 7,
        rbottom 1,
        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 {
              { -2685, 10, -4 },
              { 2132, 10, -4 },
              { -14218, 10, -4 },
              { 22971, 10, -4 },
              { 3722, 10, -4 },
              { -20746, 10, -4 },
              { -25824, 10, -4 },
              { -6179, 10, -4 },
              { -14248, 10, -4 },
              { -28949, 10, -4 },
              { -39371, 10, -4 },
              { -42737, 10, -4 },
              { -47897, 10, -4 },
              { 16128, 10, -4 },
              { -1545, 10, -4 },
              { 22456, 10, -4 },
              { 36356, 10, -4 },
              { 4607, 10, -4 },
              { 36469, 10, -4 },
              { 43572, 10, -4 },
              { 17128, 10, -4 },
              { 15903, 10, -4 },
              { 22954, 10, -4 },
              { -25033, 10, -4 },
              { -43321, 10, -4 },
              { -2118, 10, -4 },
              { -49599, 10, -4 },
              { -58663, 10, -4 },
              { 16815, 10, -4 },
              { 41559, 10, -4 },
              { -58, 10, -4 },
              { 41621, 10, -4 },
              { 54411, 10, -4 },
              { 22338, 10, -4 },
              { 2001, 10, -3 },
              { 32706, 10, -4 }
            },
            y {
              { 1329, 10, -4 },
              { -22093, 10, -4 },
              { 21793, 10, -4 },
              { -10544, 10, -4 },
              { 30466, 10, -4 },
              { -1273, 10, -3 },
              { 143, 10, -4 },
              { -11267, 10, -4 },
              { 8922, 10, -4 },
              { -23817, 10, -4 },
              { 2688, 10, -4 },
              { -21512, 10, -4 },
              { -8389, 10, -4 },
              { -22299, 10, -4 },
              { 27898, 10, -4 },
              { -34715, 10, -4 },
              { -35082, 10, -4 },
              { 30826, 10, -4 },
              { -11299, 10, -4 },
              { -23196, 10, -4 },
              { 36855, 10, -4 },
              { 36331, 10, -4 },
              { 39693, 10, -4 },
              { -33917, 10, -4 },
              { 12777, 10, -4 },
              { -31326, 10, -4 },
              { -29942, 10, -4 },
              { -689, 10, -3 },
              { -43991, 10, -4 },
              { -44613, 10, -4 },
              { 28556, 10, -4 },
              { -175, 10, -3 },
              { -23243, 10, -4 },
              { 39333, 10, -4 },
              { 38329, 10, -4 },
              { 44384, 10, -4 }
            },
            z {
              { -92, 10, -4 },
              { 6, 10, -4 },
              { -151, 10, -4 },
              { -49, 10, -4 },
              { 11949, 10, -4 },
              { -18, 10, -4 },
              { -56, 10, -4 },
              { -38, 10, -4 },
              { -105, 10, -4 },
              { 25, 10, -4 },
              { -5, 10, -3 },
              { 29, 10, -4 },
              { -7, 10, -4 },
              { 1, 10, -4 },
              { -192, 10, -4 },
              { 61, 10, -4 },
              { 68, 10, -4 },
              { -12208, 10, -4 },
              { -41, 10, -4 },
              { 17, 10, -4 },
              { -11732, 10, -4 },
              { 12014, 10, -4 },
              { 57, 10, -3 },
              { 53, 10, -4 },
              { -81, 10, -4 },
              { 4, 10, -3 },
              { 62, 10, -4 },
              { -2, 10, -4 },
              { 103, 10, -4 },
              { 115, 10, -4 },
              { -21732, 10, -4 },
              { -82, 10, -4 },
              { 22, 10, -4 },
              { -20931, 10, -4 },
              { 21856, 10, -4 },
              { 1181, 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 "0061143E00000002"
              },
              {
                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 { 784893, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 45813, 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 {
                  "10006869 2 17327742791463657465",
                  "10190108 129 17184762827632603659",
                  "10411042 1 18338517430702103687",
                  "10670039 82 18192727661696835734",
                  "107951 10 16882442136591677024",
                  "1100329 8 18268436724633120121",
                  "11045515 52 18262238798607846413",
                  "11578080 2 17749650966217059165",
                  "12173636 292 17401483745623498726",
                  "12403259 226 18125996071233371890",
                  "12592029 89 17833558168913478619",
                  "12788726 201 17900823751569649330",
                  "12839892 36 17689985057207988915",
                  "13140716 1 18123470750226029315",
                  "13540713 4 18114176506567200351",
                  "13540713 5 18130230471533559683",
                  "138480 1 18410575097780167356",
                  "14028597 1 17556891287863259609",
                  "14178342 30 16394350370568519728",
                  "14508225 48 18267289946668309559",
                  "14955137 171 18122086238186765339",
                  "15042514 8 17977951181059590707",
                  "15230672 131 17759805141564924588",
                  "15927050 60 17836653293914215590",
                  "15961568 22 18410294684425542982",
                  "16719943 64 17689716785251292336",
                  "167882 2 18265049313864246781",
                  "17980427 23 17774725239163668617",
                  "19591789 44 17040643257914067635",
                  "19611394 137 18043261326105762962",
                  "19930381 70 18337951294056281594",
                  "20028762 73 16541874031974611567",
                  "20510252 161 17907575826732027483",
                  "20600515 1 18056207860415126965",
                  "20642791 178 18189626105790808244",
                  "21033650 10 17543947536740739974",
                  "21049683 271 18261686951065913711",
                  "21304253 13 18269839710117651497",
                  "22956985 138 18190456249997151938",
                  "23366157 5 18115866467895189387",
                  "23419403 2 18116129191055080221",
                  "23557571 272 18054793879771723910",
                  "23559900 14 18339915004738949299",
                  "25147074 1 17987525969724093035",
                  "283562 15 17258488947344039469",
                  "3027735 51 17117197845893414678",
                  "3091708 16 9213196610811855619",
                  "3298306 158 17979921832060736045",
                  "352729 6 17400354551766675663",
                  "43471831 8 17906735052935267747",
                  "532947 4 18196093467660701782",
                  "5385378 56 18195255644670278059",
                  "59755656 215 17617659199835077743",
                  "7364860 26 18267584787493242785",
                  "79837 15 17329429961142558067",
                  "81228 2 17979935821059427715",
                  "9981440 41 17760646271388853827"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44842, 10, -2 },
                  { 741, 10, -2 },
                  { 637, 10, -2 },
                  { 85, 10, -2 },
                  { 448, 10, -2 },
                  { 36, 10, -1 },
                  { 0, 10, 0 },
                  { -65, 10, -1 },
                  { -1, 10, -2 },
                  { -775, 10, -2 },
                  { 2, 10, -2 },
                  { -31, 10, -2 },
                  { 82, 10, -2 },
                  { 1, 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 { 1004788, 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 { 231, 10, 0 }
              }
            }
          }
        },
        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 "2012.02.08"
            },
            value ivec {
              2,
              25,
              8,
              26,
              13,
              21,
              17,
              24,
              28,
              31,
              22,
              19,
              27,
              12,
              16,
              14,
              18,
              10,
              7,
              23,
              1,
              11,
              15,
              30,
              3,
              20,
              5,
              32,
              9,
              29,
              4,
              6
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.66",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.41",
          "15 0.49",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.16",
          "2 -0.55",
          "20 -0.15",
          "21 -0.15",
          "22 0.16",
          "23 -0.15",
          "24 0.15",
          "25 0.15",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.63",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.62",
          "5 -0.62",
          "6 0.09",
          "7 0.09",
          "8 0.41",
          "9 0.57"
        }
      },
      {
        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 { 3, 10, 0 }
      },
      {
        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 {
          "9",
          "1 2 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 1 2 8 cation",
          "3 1 3 9 cation",
          "5 1 6 7 8 9 rings",
          "6 4 14 16 17 19 20 rings",
          "6 5 15 18 21 22 23 rings",
          "6 6 7 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 3
    }
  }
}