PC-Compounds ::= {
  {
    id {
      id cid 49835978
    },
    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,
        49
      },
      element {
        br,
        s,
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27
      },
      aid2 {
        28,
        8,
        9,
        10,
        19,
        19,
        28,
        29,
        29,
        29,
        16,
        13,
        37,
        16,
        18,
        41,
        13,
        14,
        15,
        30,
        16,
        31,
        17,
        32,
        33,
        34,
        35,
        36,
        38,
        39,
        40,
        20,
        42,
        43,
        21,
        22,
        23,
        24,
        44,
        26,
        45,
        27,
        46,
        28,
        47,
        26,
        27,
        29,
        48,
        49
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 15,
        bottom 14,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 12,
        bottom 16,
        below 31,
        parity clockwise,
        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,
          49
        },
        conformers {
          {
            x {
              { -23187, 10, -4 },
              { 33008, 10, -4 },
              { 8103, 10, -4 },
              { -58529, 10, -4 },
              { -51002, 10, -4 },
              { -61349, 10, -4 },
              { 14255, 10, -4 },
              { 37945, 10, -4 },
              { 38462, 10, -4 },
              { 33884, 10, -4 },
              { 9101, 10, -4 },
              { 37835, 10, -4 },
              { 27509, 10, -4 },
              { 44392, 10, -4 },
              { 48321, 10, -4 },
              { 1638, 10, -3 },
              { 54328, 10, -4 },
              { -2011, 10, -4 },
              { 15553, 10, -4 },
              { -15065, 10, -4 },
              { 6481, 10, -4 },
              { -2277, 10, -3 },
              { -19487, 10, -4 },
              { -6762, 10, -4 },
              { -39317, 10, -4 },
              { -34896, 10, -4 },
              { -31612, 10, -4 },
              { -7307, 10, -4 },
              { -52266, 10, -4 },
              { 32634, 10, -4 },
              { 22832, 10, -4 },
              { 49573, 10, -4 },
              { 36648, 10, -4 },
              { 5504, 10, -3 },
              { 54427, 10, -4 },
              { 43498, 10, -4 },
              { 34708, 10, -4 },
              { 4977, 10, -3 },
              { 57651, 10, -4 },
              { 63232, 10, -4 },
              { 11235, 10, -4 },
              { -2351, 10, -4 },
              { -75, 10, -4 },
              { 9182, 10, -4 },
              { -19444, 10, -4 },
              { -13605, 10, -4 },
              { -15394, 10, -4 },
              { -40738, 10, -4 },
              { -34975, 10, -4 }
            },
            y {
              { 30891, 10, -4 },
              { 21394, 10, -4 },
              { 25835, 10, -4 },
              { 2786, 10, -4 },
              { 10174, 10, -4 },
              { -8867, 10, -4 },
              { -7003, 10, -4 },
              { 21432, 10, -4 },
              { 30636, 10, -4 },
              { 5639, 10, -4 },
              { -21026, 10, -4 },
              { -16441, 10, -4 },
              { -5581, 10, -4 },
              { -22969, 10, -4 },
              { -10714, 10, -4 },
              { -11064, 10, -4 },
              { -33975, 10, -4 },
              { -27885, 10, -4 },
              { 24141, 10, -4 },
              { -20954, 10, -4 },
              { 2524, 10, -3 },
              { -1631, 10, -3 },
              { -19149, 10, -4 },
              { 27503, 10, -4 },
              { -8063, 10, -4 },
              { -9865, 10, -4 },
              { -12706, 10, -4 },
              { 28045, 10, -4 },
              { -1145, 10, -4 },
              { -24401, 10, -4 },
              { -1883, 10, -4 },
              { -15406, 10, -4 },
              { -27348, 10, -4 },
              { -3699, 10, -4 },
              { -18664, 10, -4 },
              { -5471, 10, -4 },
              { 4442, 10, -4 },
              { -41467, 10, -4 },
              { -39037, 10, -4 },
              { -29961, 10, -4 },
              { -23383, 10, -4 },
              { -38044, 10, -4 },
              { -28731, 10, -4 },
              { 24448, 10, -4 },
              { -17625, 10, -4 },
              { -22749, 10, -4 },
              { 28645, 10, -4 },
              { -6308, 10, -4 },
              { -11346, 10, -4 }
            },
            z {
              { 15785, 10, -4 },
              { -1912, 10, -4 },
              { 12896, 10, -4 },
              { 7079, 10, -4 },
              { -11935, 10, -4 },
              { -11061, 10, -4 },
              { 17316, 10, -4 },
              { -1555, 10, -3 },
              { 7845, 10, -4 },
              { 4375, 10, -4 },
              { -443, 10, -4 },
              { -6742, 10, -4 },
              { -2903, 10, -4 },
              { 5632, 10, -4 },
              { -16372, 10, -4 },
              { 5909, 10, -4 },
              { 2136, 10, -4 },
              { 5747, 10, -4 },
              { -2429, 10, -4 },
              { 311, 10, -3 },
              { -12736, 10, -4 },
              { 13771, 10, -4 },
              { -9996, 10, -4 },
              { -7992, 10, -4 },
              { -1781, 10, -4 },
              { 11326, 10, -4 },
              { -12442, 10, -4 },
              { 5762, 10, -4 },
              { -4394, 10, -4 },
              { -12226, 10, -4 },
              { -12113, 10, -4 },
              { 11644, 10, -4 },
              { 12034, 10, -4 },
              { -11321, 10, -4 },
              { -20767, 10, -4 },
              { -24691, 10, -4 },
              { 14551, 10, -4 },
              { -4413, 10, -4 },
              { 11259, 10, -4 },
              { -279, 10, -3 },
              { -10086, 10, -4 },
              { 1656, 10, -4 },
              { 16501, 10, -4 },
              { -23187, 10, -4 },
              { 24033, 10, -4 },
              { -18396, 10, -4 },
              { -1443, 10, -3 },
              { 19768, 10, -4 },
              { -22686, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "02F86FCA00000001"
              },
              {
                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 { 385851, 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 { 50764, 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 {
                  "1100329 8 18196096538689477824",
                  "11135609 12 18260818286026379312",
                  "11513181 2 18059586783984907694",
                  "11578080 2 13479711926831695668",
                  "12107698 1 18342173324080725479",
                  "12156800 1 17537964045225712064",
                  "12166972 35 18041005029223350263",
                  "12422481 6 17983046408537763617",
                  "12596602 18 13045944599437357199",
                  "12645989 146 18341047415389601158",
                  "12788726 201 18339655430000921550",
                  "13140716 1 18339366236931056840",
                  "13402501 40 18333444353065804333",
                  "14068700 675 18201717310707441369",
                  "14464042 87 18272939323559133657",
                  "15081414 286 18337681934824162521",
                  "15210252 30 17823706450371857036",
                  "16112460 7 18270130019520850209",
                  "17093844 170 18337668749712446192",
                  "20567600 299 17983573293102303224",
                  "23419403 2 17630298915072263810",
                  "23559900 14 18411979174335189634",
                  "3014063 31 18410575067520328020",
                  "3052486 1 18191857930043604090",
                  "338550 245 18336552629235263453",
                  "340366 18 18130504218777714463",
                  "354706 35 17041746064246003629",
                  "513532 50 17559673021826760372",
                  "5265222 85 17541953421699987756",
                  "59755656 215 18410856603465591236"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56106, 10, -2 },
                  { 1134, 10, -2 },
                  { 472, 10, -2 },
                  { 15, 10, -1 },
                  { 529, 10, -2 },
                  { 228, 10, -2 },
                  { 2, 10, -2 },
                  { -588, 10, -2 },
                  { 256, 10, -2 },
                  { -31, 10, -1 },
                  { -74, 10, -2 },
                  { 28, 10, -2 },
                  { 35, 10, -2 },
                  { -89, 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 { 1126814, 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 { 3346, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              81,
              55,
              83,
              82,
              58,
              107,
              101,
              124,
              115,
              119,
              100,
              59,
              114,
              80,
              70,
              45,
              78,
              125,
              117,
              129,
              127,
              109,
              44,
              68,
              86,
              29,
              67,
              123,
              32,
              76,
              96,
              49,
              69,
              73,
              74,
              3,
              89,
              91,
              7,
              27,
              62,
              75,
              33,
              40,
              18,
              54,
              106,
              95,
              103,
              128,
              97,
              53,
              108,
              79,
              113,
              122,
              37,
              84,
              92,
              60,
              14,
              64,
              65,
              102,
              63,
              66,
              85,
              36,
              105,
              50,
              30,
              57,
              112,
              48,
              39,
              104,
              98,
              61,
              38,
              4,
              23,
              12,
              34,
              10,
              111,
              118,
              121,
              31,
              43,
              9,
              94,
              16,
              126,
              46,
              24,
              21,
              71,
              26,
              41,
              56,
              77,
              25,
              93,
              42,
              120,
              8,
              51,
              13,
              22,
              99,
              88,
              110,
              15,
              90,
              47,
              17,
              6,
              2,
              72,
              52,
              116,
              28,
              20,
              5,
              87,
              11,
              35
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.06",
          "10 -0.91",
          "11 -0.73",
          "13 0.42",
          "16 0.57",
          "18 0.44",
          "19 -0.02",
          "2 1.5",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 0.1",
          "29 1.16",
          "3 -0.08",
          "37 0.42",
          "4 -0.34",
          "41 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.57",
          "8 -0.65",
          "9 -0.65"
        }
      },
      {
        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 {
          "10",
          "1 1 hydrophobe",
          "1 10 donor",
          "1 11 donor",
          "1 15 hydrophobe",
          "1 17 hydrophobe",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "5 3 19 21 24 28 rings",
          "6 20 22 23 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}