PC-Compounds ::= {
  {
    id {
      id cid 68510299
    },
    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,
        44,
        45,
        46,
        47,
        48
      },
      element {
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        27,
        23,
        48,
        5,
        9,
        10,
        11,
        13,
        34,
        14,
        15,
        21,
        18,
        21,
        39,
        21,
        22,
        11,
        12,
        13,
        28,
        29,
        30,
        31,
        14,
        15,
        32,
        33,
        16,
        17,
        19,
        20,
        22,
        35,
        23,
        26,
        36,
        24,
        37,
        25,
        38,
        40,
        41,
        42,
        27,
        46,
        27,
        47,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 18,
        above 7,
        top 23,
        bottom 26,
        below 36,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 3627, 10, -3 },
              { 46133, 10, -4 },
              { -32098, 10, -4 },
              { -48785, 10, -4 },
              { -22709, 10, -4 },
              { 4967, 10, -4 },
              { 24323, 10, -4 },
              { 11007, 10, -4 },
              { -27692, 10, -4 },
              { -45488, 10, -4 },
              { -36931, 10, -4 },
              { -14421, 10, -4 },
              { -55028, 10, -4 },
              { -1192, 10, -3 },
              { -5885, 10, -4 },
              { 552, 10, -4 },
              { -8924, 10, -4 },
              { 27603, 10, -4 },
              { 6628, 10, -4 },
              { 6543, 10, -4 },
              { 12867, 10, -4 },
              { -32, 10, -4 },
              { 34058, 10, -4 },
              { 18694, 10, -4 },
              { 18608, 10, -4 },
              { 36977, 10, -4 },
              { 24683, 10, -4 },
              { -48961, 10, -4 },
              { -44667, 10, -4 },
              { -31795, 10, -4 },
              { -40148, 10, -4 },
              { -57954, 10, -4 },
              { -64226, 10, -4 },
              { -45969, 10, -4 },
              { -17618, 10, -4 },
              { 18618, 10, -4 },
              { 2135, 10, -4 },
              { 1942, 10, -4 },
              { 30547, 10, -4 },
              { -1574, 10, -4 },
              { 36483, 10, -4 },
              { 27539, 10, -4 },
              { 46108, 10, -4 },
              { 39887, 10, -4 },
              { 32068, 10, -4 },
              { 23436, 10, -4 },
              { 23271, 10, -4 },
              { 49981, 10, -4 }
            },
            y {
              { -39747, 10, -4 },
              { 9181, 10, -4 },
              { -9408, 10, -4 },
              { 12544, 10, -4 },
              { -18995, 10, -4 },
              { 1427, 10, -3 },
              { 2723, 10, -3 },
              { 31154, 10, -4 },
              { 286, 10, -3 },
              { -11925, 10, -4 },
              { 14504, 10, -4 },
              { 1107, 10, -4 },
              { -501, 10, -4 },
              { -1252, 10, -3 },
              { 11505, 10, -4 },
              { -19566, 10, -4 },
              { 1804, 10, -3 },
              { 20557, 10, -4 },
              { -25634, 10, -4 },
              { -20313, 10, -4 },
              { 24062, 10, -4 },
              { 27871, 10, -4 },
              { 7073, 10, -4 },
              { -32451, 10, -4 },
              { -2713, 10, -3 },
              { 29432, 10, -4 },
              { -33199, 10, -4 },
              { -21375, 10, -4 },
              { -13013, 10, -4 },
              { 23605, 10, -4 },
              { 16182, 10, -4 },
              { -1169, 10, -4 },
              { -1374, 10, -4 },
              { 13013, 10, -4 },
              { 15715, 10, -4 },
              { 18927, 10, -4 },
              { -25121, 10, -4 },
              { -15703, 10, -4 },
              { 34218, 10, -4 },
              { 33539, 10, -4 },
              { 1752, 10, -4 },
              { 688, 10, -4 },
              { 31927, 10, -4 },
              { 24541, 10, -4 },
              { 38893, 10, -4 },
              { -37165, 10, -4 },
              { -27722, 10, -4 },
              { 42, 10, -3 }
            },
            z {
              { -5978, 10, -4 },
              { 4936, 10, -4 },
              { 4953, 10, -4 },
              { 8778, 10, -4 },
              { 4873, 10, -4 },
              { 247, 10, -4 },
              { 3062, 10, -4 },
              { -15855, 10, -4 },
              { 826, 10, -4 },
              { 9871, 10, -4 },
              { 279, 10, -4 },
              { -2335, 10, -4 },
              { 623, 10, -3 },
              { 344, 10, -4 },
              { -7278, 10, -4 },
              { -1292, 10, -4 },
              { -19046, 10, -4 },
              { 1527, 10, -3 },
              { 97, 10, -2 },
              { -13867, 10, -4 },
              { -4558, 10, -4 },
              { -22885, 10, -4 },
              { 12166, 10, -4 },
              { 8117, 10, -4 },
              { -1545, 10, -3 },
              { 23352, 10, -4 },
              { -4458, 10, -4 },
              { 5569, 10, -4 },
              { 20745, 10, -4 },
              { 3565, 10, -4 },
              { -10066, 10, -4 },
              { -4324, 10, -4 },
              { 12112, 10, -4 },
              { 18575, 10, -4 },
              { -25072, 10, -4 },
              { 21353, 10, -4 },
              { 1959, 10, -3 },
              { -22574, 10, -4 },
              { -836, 10, -4 },
              { -32005, 10, -4 },
              { 21426, 10, -4 },
              { 6136, 10, -4 },
              { 17831, 10, -4 },
              { 32708, 10, -4 },
              { 25907, 10, -4 },
              { 16674, 10, -4 },
              { -2524, 10, -3 },
              { 3207, 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 "0415625B00000001"
              },
              {
                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 { 629718, 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 { 61003, 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 {
                  "107951 10 15363087478211515908",
                  "11578080 2 17096913677553311759",
                  "11582403 64 16916221220908558917",
                  "11680986 33 18335150782491013147",
                  "11725454 13 16845014657571279625",
                  "12156800 1 14422118791768534440",
                  "12293681 160 16464710765361083892",
                  "12403259 226 17976257937237143695",
                  "12422481 6 18265589058067125130",
                  "12553582 1 17532632728423644280",
                  "12633257 1 17168974754777905873",
                  "12741549 16 17342363095613694883",
                  "12788726 201 17391930149472899091",
                  "12839892 36 18049164668364303379",
                  "13009979 54 16678921551038285976",
                  "13140716 1 18192435392607167625",
                  "133893 2 18122660260180604337",
                  "13402501 40 18409730639018006178",
                  "14178342 30 18265337385916180583",
                  "14739800 52 17703799111284073001",
                  "15420108 30 18272360997142894143",
                  "16110190 28 18190164880164670064",
                  "1813 80 16733252555992827004",
                  "20510252 161 17398677800581715671",
                  "20691752 17 17749680580085097083",
                  "20739085 24 18041283282616126645",
                  "20905425 154 18264769849011618454",
                  "21304253 13 17911243819329252369",
                  "22149856 69 18124064397761708171",
                  "22182313 1 18041831810680914573",
                  "23366157 5 18042139768325751743",
                  "23419403 2 18193829354191902597",
                  "23559900 14 18338251430734699365",
                  "23598288 3 16820250558762339934",
                  "23728640 28 17619061076774941578",
                  "3411729 13 18342178860277511979",
                  "3493558 16 17342945832623301961",
                  "352729 6 17685786009559229771",
                  "4409770 3 17250895741580401399",
                  "5104073 3 18269294408759681267",
                  "5171179 24 18123171425771912133",
                  "5265222 85 18123200258272693468",
                  "7064713 232 18123459746694390744",
                  "84936 31 17846214423532508367"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51262, 10, -2 },
                  { 799, 10, -2 },
                  { 501, 10, -2 },
                  { 178, 10, -2 },
                  { 709, 10, -2 },
                  { 216, 10, -2 },
                  { -34, 10, -2 },
                  { -137, 10, -2 },
                  { 477, 10, -2 },
                  { -609, 10, -2 },
                  { -9, 10, -1 },
                  { -112, 10, -2 },
                  { -126, 10, -2 },
                  { 211, 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 { 1118232, 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 { 2789, 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,
              37,
              14,
              36,
              48,
              63,
              65,
              25,
              22,
              7,
              39,
              23,
              19,
              2,
              59,
              3,
              15,
              38,
              62,
              77,
              4,
              76,
              66,
              45,
              12,
              69,
              28,
              54,
              24,
              74,
              57,
              40,
              42,
              78,
              68,
              56,
              43,
              21,
              46,
              72,
              55,
              52,
              64,
              79,
              75,
              41,
              50,
              13,
              17,
              30,
              31,
              73,
              60,
              5,
              44,
              8,
              26,
              27,
              18,
              70,
              47,
              29,
              32,
              6,
              35,
              11,
              67,
              71,
              33,
              58,
              10,
              51,
              61,
              9,
              34,
              53,
              20,
              49
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.19",
          "10 0.26",
          "11 0.45",
          "12 -0.05",
          "13 0.27",
          "14 0.23",
          "15 0.36",
          "16 0.05",
          "17 -0.15",
          "18 0.37",
          "19 -0.15",
          "2 -0.68",
          "20 -0.15",
          "21 0.72",
          "22 0.16",
          "23 0.28",
          "24 -0.15",
          "25 -0.15",
          "27 0.19",
          "3 0.31",
          "34 0.36",
          "35 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.4",
          "4 -0.9",
          "40 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.4",
          "5 -0.71",
          "6 -0.62",
          "7 -0.87",
          "8 -0.62",
          "9 -0.33"
        }
      },
      {
        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 { 58, 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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "4 6 7 8 21 cation",
          "5 3 5 9 12 14 rings",
          "6 16 19 20 24 25 27 rings",
          "6 3 4 9 10 11 13 rings",
          "6 6 8 15 17 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 3
    }
  }
}