PC-Compounds ::= {
  {
    id {
      id cid 70632462
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        11,
        17,
        12,
        18,
        9,
        41,
        10,
        42,
        17,
        18,
        9,
        11,
        23,
        24,
        10,
        12,
        25,
        26,
        13,
        27,
        14,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        16,
        17,
        19,
        18,
        20,
        21,
        39,
        22,
        40,
        22,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 7,
        bottom 13,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 8,
        bottom 14,
        below 28,
        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
        },
        conformers {
          {
            x {
              { -1469, 10, -4 },
              { 609, 10, -3 },
              { -40577, 10, -4 },
              { -26064, 10, -4 },
              { 11618, 10, -4 },
              { 8868, 10, -4 },
              { -2527, 10, -3 },
              { -9588, 10, -4 },
              { -3834, 10, -3 },
              { -151, 10, -2 },
              { -13155, 10, -4 },
              { -4337, 10, -4 },
              { -50238, 10, -4 },
              { -19802, 10, -4 },
              { 21686, 10, -4 },
              { 22397, 10, -4 },
              { 10295, 10, -4 },
              { 11988, 10, -4 },
              { 31801, 10, -4 },
              { 33225, 10, -4 },
              { 42629, 10, -4 },
              { 43341, 10, -4 },
              { -23822, 10, -4 },
              { -25714, 10, -4 },
              { -1449, 10, -4 },
              { -17435, 10, -4 },
              { -37625, 10, -4 },
              { -7383, 10, -4 },
              { -12313, 10, -4 },
              { -1411, 10, -3 },
              { -12349, 10, -4 },
              { -287, 10, -4 },
              { -51539, 10, -4 },
              { -49017, 10, -4 },
              { -59498, 10, -4 },
              { -27975, 10, -4 },
              { -11644, 10, -4 },
              { -23712, 10, -4 },
              { 31358, 10, -4 },
              { 33941, 10, -4 },
              { -48803, 10, -4 },
              { -29072, 10, -4 },
              { 50505, 10, -4 },
              { 51775, 10, -4 }
            },
            y {
              { 14948, 10, -4 },
              { -17764, 10, -4 },
              { 24855, 10, -4 },
              { -23417, 10, -4 },
              { 31266, 10, -4 },
              { -1535, 10, -4 },
              { 15007, 10, -4 },
              { -35989, 10, -4 },
              { 22677, 10, -4 },
              { -32428, 10, -4 },
              { 22659, 10, -4 },
              { -23787, 10, -4 },
              { 15104, 10, -4 },
              { -44812, 10, -4 },
              { 11452, 10, -4 },
              { -1438, 10, -4 },
              { 20449, 10, -4 },
              { -6601, 10, -4 },
              { 16119, 10, -4 },
              { -9662, 10, -4 },
              { 7894, 10, -4 },
              { -4997, 10, -4 },
              { 12707, 10, -4 },
              { 5353, 10, -4 },
              { -43245, 10, -4 },
              { -40647, 10, -4 },
              { 3249, 10, -3 },
              { -27422, 10, -4 },
              { 32291, 10, -4 },
              { 24434, 10, -4 },
              { -16496, 10, -4 },
              { -26903, 10, -4 },
              { 5466, 10, -4 },
              { 13318, 10, -4 },
              { 20745, 10, -4 },
              { -49764, 10, -4 },
              { -51975, 10, -4 },
              { -42075, 10, -4 },
              { 26139, 10, -4 },
              { -1972, 10, -3 },
              { 29963, 10, -4 },
              { -21137, 10, -4 },
              { 11525, 10, -4 },
              { -11397, 10, -4 }
            },
            z {
              { -3073, 10, -4 },
              { 6733, 10, -4 },
              { 1014, 10, -3 },
              { -5535, 10, -4 },
              { 6541, 10, -4 },
              { 22822, 10, -4 },
              { -5834, 10, -4 },
              { 6996, 10, -4 },
              { -3764, 10, -4 },
              { -6822, 10, -4 },
              { -626, 10, -4 },
              { 14477, 10, -4 },
              { -9504, 10, -4 },
              { -14329, 10, -4 },
              { -2092, 10, -4 },
              { 3189, 10, -4 },
              { 103, 10, -3 },
              { 1198, 10, -3 },
              { -10486, 10, -4 },
              { 76, 10, -4 },
              { -136, 10, -2 },
              { -8319, 10, -4 },
              { -16462, 10, -4 },
              { -629, 10, -4 },
              { 5816, 10, -4 },
              { 13075, 10, -4 },
              { -8596, 10, -4 },
              { -12779, 10, -4 },
              { -5793, 10, -4 },
              { 10148, 10, -4 },
              { 16136, 10, -4 },
              { 24172, 10, -4 },
              { -4459, 10, -4 },
              { -2023, 10, -3 },
              { -795, 10, -3 },
              { -8972, 10, -4 },
              { -15697, 10, -4 },
              { -24188, 10, -4 },
              { -14677, 10, -4 },
              { 414, 10, -3 },
              { 11031, 10, -4 },
              { -14496, 10, -4 },
              { -20138, 10, -4 },
              { -10739, 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 "0435C40E00000001"
              },
              {
                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 { 513674, 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 { 35523, 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 {
                  "11421498 54 17842847620555812001",
                  "11488393 25 17833853585333699867",
                  "11578080 2 17630610235323072864",
                  "116883 192 18122627416396970918",
                  "12715332 25 18336550400489348634",
                  "12788726 201 18192423293673998675",
                  "13836976 161 18114744811189435533",
                  "14251751 93 18335989730979088091",
                  "14251757 5 18339931535914993599",
                  "14289585 56 17241322456682013212",
                  "14537116 161 17835207393970960679",
                  "14863182 85 18051117108318861586",
                  "15210252 30 17173479565659919997",
                  "17138139 8 18127380502722896775",
                  "17357779 13 17830742315350339334",
                  "20028762 73 18053095125680192350",
                  "20567600 299 16682877602343574119",
                  "20602899 9 18056776338160126962",
                  "20645477 70 17824820045155210845",
                  "21344244 181 18057339304792615374",
                  "22620623 9 18269293407220047366",
                  "23419403 2 17488739133579057336",
                  "23558518 356 17973440193925298108",
                  "266924 87 17615136911212328964",
                  "3052486 1 18262782056067741586",
                  "3060560 45 18043531616554227444",
                  "38695281 34 18192152594485260749",
                  "6438718 38 18270411601723692207",
                  "81228 2 17899693754332298217",
                  "8272917 22 17901951838079055717"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 41753, 10, -2 },
                  { 769, 10, -2 },
                  { 52, 10, -1 },
                  { 143, 10, -2 },
                  { 202, 10, -2 },
                  { 511, 10, -2 },
                  { 35, 10, -2 },
                  { -48, 10, -1 },
                  { -337, 10, -2 },
                  { 582, 10, -2 },
                  { -79, 10, -2 },
                  { -16, 10, -2 },
                  { 61, 10, -2 },
                  { -91, 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 { 84488, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2437, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              13,
              130,
              96,
              149,
              88,
              80,
              157,
              5,
              12,
              104,
              9,
              19,
              133,
              66,
              59,
              45,
              48,
              93,
              95,
              30,
              142,
              68,
              29,
              41,
              164,
              78,
              90,
              63,
              137,
              60,
              2,
              167,
              156,
              77,
              121,
              128,
              150,
              135,
              7,
              49,
              85,
              50,
              123,
              98,
              84,
              64,
              67,
              101,
              161,
              44,
              32,
              145,
              146,
              31,
              3,
              56,
              134,
              69,
              82,
              91,
              105,
              22,
              110,
              51,
              163,
              106,
              141,
              35,
              36,
              162,
              148,
              125,
              151,
              14,
              171,
              39,
              54,
              118,
              152,
              147,
              37,
              89,
              74,
              18,
              127,
              144,
              92,
              111,
              47,
              79,
              108,
              57,
              62,
              122,
              65,
              83,
              169,
              117,
              27,
              58,
              38,
              112,
              11,
              76,
              103,
              42,
              107,
              159,
              75,
              139,
              114,
              40,
              166,
              17,
              102,
              154,
              87,
              99,
              115,
              61,
              126,
              28,
              97,
              23,
              155,
              26,
              158,
              165,
              119,
              33,
              16,
              129,
              20,
              100,
              70,
              25,
              168,
              86,
              131,
              4,
              109,
              136,
              46,
              15,
              94,
              72,
              143,
              113,
              160,
              43,
              52,
              73,
              116,
              132,
              8,
              71,
              34,
              124,
              138,
              53,
              55,
              170,
              6,
              10,
              81,
              140,
              120,
              21,
              153,
              24
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.43",
          "10 0.28",
          "11 0.28",
          "12 0.28",
          "15 0.09",
          "16 0.09",
          "17 0.63",
          "18 0.63",
          "19 -0.15",
          "2 -0.43",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "3 -0.68",
          "39 0.15",
          "4 -0.68",
          "40 0.15",
          "41 0.4",
          "42 0.4",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 -0.57",
          "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 { 1, 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 {
          "7",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 15 16 19 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}