PC-Compounds ::= {
  {
    id {
      id cid 71312900
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        13,
        14,
        10,
        17,
        11,
        18,
        14,
        30,
        15,
        31,
        16,
        17,
        18,
        12,
        16,
        29,
        11,
        12,
        22,
        13,
        23,
        14,
        24,
        15,
        25,
        26,
        27,
        28,
        19,
        20,
        21,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 11,
        bottom 12,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 13,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 9,
        top 10,
        bottom 14,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 11,
        bottom 15,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 4,
        bottom 12,
        below 26,
        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
        },
        conformers {
          {
            x {
              { -5808, 10, -4 },
              { -8735, 10, -4 },
              { -2406, 10, -4 },
              { 10728, 10, -4 },
              { -3288, 10, -3 },
              { 34378, 10, -4 },
              { -10039, 10, -4 },
              { -7567, 10, -4 },
              { 19732, 10, -4 },
              { -751, 10, -4 },
              { -9912, 10, -4 },
              { 8915, 10, -4 },
              { -16063, 10, -4 },
              { 1403, 10, -4 },
              { -23893, 10, -4 },
              { 31544, 10, -4 },
              { -12689, 10, -4 },
              { -2086, 10, -4 },
              { 40964, 10, -4 },
              { -20945, 10, -4 },
              { 6111, 10, -4 },
              { 5305, 10, -4 },
              { -18321, 10, -4 },
              { 1346, 10, -3 },
              { -22765, 10, -4 },
              { -5656, 10, -4 },
              { -29844, 10, -4 },
              { -17294, 10, -4 },
              { 18215, 10, -4 },
              { 5841, 10, -4 },
              { -37782, 10, -4 },
              { 41274, 10, -4 },
              { 51042, 10, -4 },
              { 37621, 10, -4 },
              { -29863, 10, -4 },
              { -24092, 10, -4 },
              { -14997, 10, -4 },
              { 16, 10, -2 },
              { 6372, 10, -4 },
              { 16343, 10, -4 }
            },
            y {
              { 19565, 10, -4 },
              { -16038, 10, -4 },
              { 7266, 10, -4 },
              { 18779, 10, -4 },
              { 29401, 10, -4 },
              { -12277, 10, -4 },
              { -32081, 10, -4 },
              { -10545, 10, -4 },
              { 574, 10, -3 },
              { -7798, 10, -4 },
              { 1358, 10, -4 },
              { 198, 10, -4 },
              { 12433, 10, -4 },
              { 1119, 10, -3 },
              { 22625, 10, -4 },
              { -1033, 10, -4 },
              { -27951, 10, -4 },
              { 19, 10, -3 },
              { 69, 10, -2 },
              { -35482, 10, -4 },
              { 7559, 10, -4 },
              { -14067, 10, -4 },
              { -4409, 10, -4 },
              { -652, 10, -3 },
              { 7969, 10, -4 },
              { 6657, 10, -4 },
              { 17689, 10, -4 },
              { 3004, 10, -3 },
              { 14754, 10, -4 },
              { 22611, 10, -4 },
              { 35801, 10, -4 },
              { 17347, 10, -4 },
              { 2725, 10, -4 },
              { 6398, 10, -4 },
              { -297, 10, -2 },
              { -45013, 10, -4 },
              { -37524, 10, -4 },
              { 17303, 10, -4 },
              { 1821, 10, -4 },
              { 8736, 10, -4 }
            },
            z {
              { 10885, 10, -4 },
              { 11904, 10, -4 },
              { -15433, 10, -4 },
              { 27577, 10, -4 },
              { 426, 10, -3 },
              { 6026, 10, -4 },
              { -4667, 10, -4 },
              { -2921, 10, -3 },
              { 4392, 10, -4 },
              { 3402, 10, -4 },
              { -4841, 10, -4 },
              { 12261, 10, -4 },
              { 3866, 10, -4 },
              { 19923, 10, -4 },
              { -4337, 10, -4 },
              { 1975, 10, -4 },
              { 6541, 10, -4 },
              { -27108, 10, -4 },
              { -668, 10, -3 },
              { 16527, 10, -4 },
              { -37263, 10, -4 },
              { -328, 10, -3 },
              { -8921, 10, -4 },
              { 19662, 10, -4 },
              { 11336, 10, -4 },
              { 27, 10, -1 },
              { -12085, 10, -4 },
              { -8958, 10, -4 },
              { -49, 10, -4 },
              { 35058, 10, -4 },
              { -1178, 10, -4 },
              { -3454, 10, -4 },
              { -5918, 10, -4 },
              { -17077, 10, -4 },
              { 1907, 10, -3 },
              { 12181, 10, -4 },
              { 25465, 10, -4 },
              { -39296, 10, -4 },
              { -46571, 10, -4 },
              { -3361, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0440260400000001"
              },
              {
                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 { 360929, 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 { 50795, 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 {
                  "12173636 292 18335129848351141316",
                  "14142880 1 17895194458652340692",
                  "14181834 199 11605405116173766001",
                  "14817 1 18340781428211671711",
                  "15163728 17 17759270421560796844",
                  "16945 1 18334013929752752330",
                  "17980427 23 17169013122148476501",
                  "20600515 1 17481470291597705426",
                  "20645476 183 18339078186111294624",
                  "229495 10 17254529631599641717",
                  "23352939 185 16735518748231072902",
                  "23419403 2 17323208877334697380",
                  "298252 57 17130404818793710029",
                  "576247 118 17831570242936904850",
                  "68419 9 15795059019559818978",
                  "81228 2 18118945104816352411",
                  "9925002 15 17751380553736623341",
                  "9999458 23 17904489497687656317"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38023, 10, -2 },
                  { 413, 10, -2 },
                  { 348, 10, -2 },
                  { 305, 10, -2 },
                  { 391, 10, -2 },
                  { 108, 10, -2 },
                  { 16, 10, -1 },
                  { 159, 10, -2 },
                  { -59, 10, -2 },
                  { -42, 10, -1 },
                  { 2, 10, -2 },
                  { 61, 10, -2 },
                  { -188, 10, -2 },
                  { -115, 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 { 763466, 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 { 2195, 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,
              24,
              81,
              145,
              27,
              150,
              109,
              148,
              157,
              118,
              107,
              26,
              34,
              154,
              18,
              102,
              114,
              10,
              49,
              134,
              139,
              100,
              110,
              116,
              88,
              156,
              89,
              75,
              40,
              90,
              84,
              141,
              142,
              39,
              166,
              85,
              160,
              146,
              91,
              103,
              66,
              31,
              32,
              101,
              122,
              19,
              126,
              71,
              67,
              108,
              74,
              119,
              124,
              133,
              56,
              135,
              51,
              28,
              60,
              151,
              80,
              48,
              131,
              35,
              58,
              30,
              153,
              121,
              78,
              62,
              161,
              106,
              73,
              115,
              95,
              152,
              158,
              37,
              15,
              23,
              8,
              47,
              14,
              97,
              72,
              82,
              36,
              6,
              149,
              61,
              120,
              44,
              83,
              137,
              55,
              93,
              113,
              54,
              43,
              59,
              77,
              92,
              163,
              20,
              162,
              165,
              164,
              79,
              2,
              42,
              96,
              16,
              111,
              140,
              22,
              144,
              123,
              168,
              155,
              99,
              9,
              13,
              147,
              167,
              129,
              5,
              112,
              159,
              57,
              70,
              98,
              76,
              130,
              170,
              132,
              17,
              127,
              143,
              64,
              87,
              69,
              21,
              38,
              128,
              25,
              105,
              50,
              125,
              86,
              136,
              94,
              4,
              169,
              45,
              41,
              138,
              63,
              65,
              3,
              33,
              104,
              68,
              29,
              11,
              52,
              7,
              117,
              46,
              12,
              53
            }
          }
        }
      }
    },
    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 -0.56",
          "10 0.28",
          "11 0.28",
          "12 0.3",
          "13 0.28",
          "14 0.56",
          "15 0.28",
          "16 0.57",
          "17 0.66",
          "18 0.66",
          "19 0.06",
          "2 -0.43",
          "20 0.06",
          "21 0.06",
          "29 0.37",
          "3 -0.43",
          "30 0.4",
          "31 0.4",
          "4 -0.68",
          "5 -0.68",
          "6 -0.57",
          "7 -0.57",
          "8 -0.57",
          "9 -0.73"
        }
      },
      {
        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 { 82, 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 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "6 1 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 5,
      atom-chiral-def 2,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}