PC-Compounds ::= {
  {
    id {
      id cid 71536671
    },
    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 {
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        5,
        9,
        12,
        18,
        18,
        5,
        6,
        19,
        20,
        8,
        21,
        7,
        22,
        23,
        10,
        24,
        25,
        26,
        27,
        28,
        11,
        13,
        29,
        30,
        31,
        12,
        32,
        14,
        15,
        33,
        15,
        16,
        34,
        17,
        35,
        18,
        36
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 21,
        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
        },
        conformers {
          {
            x {
              { -17398, 10, -4 },
              { 21992, 10, -4 },
              { 40926, 10, -4 },
              { -37581, 10, -4 },
              { -23737, 10, -4 },
              { -37167, 10, -4 },
              { -51251, 10, -4 },
              { -24116, 10, -4 },
              { -3773, 10, -4 },
              { -50926, 10, -4 },
              { 2272, 10, -4 },
              { 16169, 10, -4 },
              { 407, 10, -3 },
              { 24145, 10, -4 },
              { 18003, 10, -4 },
              { 38576, 10, -4 },
              { 44015, 10, -4 },
              { 35781, 10, -4 },
              { -43642, 10, -4 },
              { -42624, 10, -4 },
              { -18142, 10, -4 },
              { -31271, 10, -4 },
              { -3218, 10, -3 },
              { -57223, 10, -4 },
              { -56254, 10, -4 },
              { -14, 10, -1 },
              { -29301, 10, -4 },
              { -29222, 10, -4 },
              { -45275, 10, -4 },
              { -46289, 10, -4 },
              { -61094, 10, -4 },
              { -3661, 10, -4 },
              { -63, 10, -3 },
              { 23923, 10, -4 },
              { 44821, 10, -4 },
              { 54778, 10, -4 }
            },
            y {
              { 1181, 10, -3 },
              { -14277, 10, -4 },
              { -26621, 10, -4 },
              { 4088, 10, -4 },
              { 10263, 10, -4 },
              { -9323, 10, -4 },
              { -14836, 10, -4 },
              { 23849, 10, -4 },
              { 10644, 10, -4 },
              { -2802, 10, -3 },
              { -1205, 10, -4 },
              { -2161, 10, -4 },
              { 21345, 10, -4 },
              { 84, 10, -2 },
              { 20244, 10, -4 },
              { 6713, 10, -4 },
              { -4794, 10, -4 },
              { -16119, 10, -4 },
              { 1106, 10, -3 },
              { 2866, 10, -4 },
              { 3396, 10, -4 },
              { -16505, 10, -4 },
              { -8159, 10, -4 },
              { -7603, 10, -4 },
              { -16328, 10, -4 },
              { 27645, 10, -4 },
              { 23255, 10, -4 },
              { 31243, 10, -4 },
              { -35582, 10, -4 },
              { -26787, 10, -4 },
              { -31789, 10, -4 },
              { -97, 10, -2 },
              { 30599, 10, -4 },
              { 28689, 10, -4 },
              { 14915, 10, -4 },
              { -6127, 10, -4 }
            },
            z {
              { 3725, 10, -4 },
              { -4138, 10, -4 },
              { -7849, 10, -4 },
              { -6744, 10, -4 },
              { -8978, 10, -4 },
              { 59, 10, -3 },
              { 2851, 10, -4 },
              { -15844, 10, -4 },
              { 3939, 10, -4 },
              { 10416, 10, -4 },
              { -2, 10, -2 },
              { 11, 10, -3 },
              { 8312, 10, -4 },
              { 4438, 10, -4 },
              { 8568, 10, -4 },
              { 4503, 10, -4 },
              { 465, 10, -4 },
              { -4164, 10, -4 },
              { -812, 10, -4 },
              { -16407, 10, -4 },
              { -15458, 10, -4 },
              { -5234, 10, -4 },
              { 10284, 10, -4 },
              { 8524, 10, -4 },
              { -6788, 10, -4 },
              { -17623, 10, -4 },
              { -25463, 10, -4 },
              { -9576, 10, -4 },
              { 4874, 10, -4 },
              { 20255, 10, -4 },
              { 11902, 10, -4 },
              { -3455, 10, -4 },
              { 11537, 10, -4 },
              { 12005, 10, -4 },
              { 7867, 10, -4 },
              { 484, 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 "0443901F00000004"
              },
              {
                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 { 507441, 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 { 25399, 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 {
                  "108634 29 18187653552040212146",
                  "11089746 13 9367353599976813888",
                  "11543360 7 17749679514869949756",
                  "11552529 35 17415276415215813711",
                  "11796584 16 18188199897359383675",
                  "12032990 46 18342738485952788488",
                  "12549972 3 17915718943503357689",
                  "12596602 18 16128095680207915251",
                  "12623949 98 18127708208395947511",
                  "12633257 1 17346043385008222943",
                  "13103583 49 17631752563907272123",
                  "13402501 40 18336550503558839315",
                  "13911882 115 18264494064449772187",
                  "14123255 352 9439406822154947707",
                  "14790565 3 17186441789892310449",
                  "15375462 189 17632571686409472961",
                  "15475509 84 17560254565289914177",
                  "18186145 218 18117272562862911068",
                  "18785283 64 18123463036660711240",
                  "193927 3 17845942810212120606",
                  "20281475 54 18412270514492745001",
                  "20645477 70 18412818109869199401",
                  "20693207 138 18408887317266533717",
                  "21267235 1 18273220785719371102",
                  "21713013 43 18260546675919284149",
                  "221490 88 18412261735690127792",
                  "22943178 12 18338500989677817629",
                  "23402539 116 17240473711225965277",
                  "23557571 272 18041268933499571341",
                  "23559900 14 18335974277338636380",
                  "2871803 45 18260539039915954315",
                  "314194 84 18059850688261076303",
                  "3268164 11 16805316665822554245",
                  "4921388 177 18114457860704273141",
                  "5104073 3 18129658600167648298",
                  "5352402 22 18272660086107344675",
                  "59755656 520 18192708935481506973",
                  "621550 34 18195798798492509377",
                  "633830 44 13696714629005738940",
                  "9709674 26 18408884066134695307"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 35282, 10, -2 },
                  { 1042, 10, -2 },
                  { 288, 10, -2 },
                  { 105, 10, -2 },
                  { 652, 10, -2 },
                  { 73, 10, -2 },
                  { -13, 10, -2 },
                  { 853, 10, -2 },
                  { 4, 10, -1 },
                  { 99, 10, -2 },
                  { -14, 10, -2 },
                  { 43, 10, -2 },
                  { -31, 10, -2 },
                  { 26, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 733521, 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 { 2017, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              4,
              172,
              133,
              227,
              94,
              122,
              247,
              237,
              101,
              170,
              124,
              152,
              93,
              131,
              248,
              233,
              125,
              136,
              5,
              59,
              198,
              211,
              77,
              150,
              151,
              147,
              107,
              220,
              179,
              185,
              167,
              244,
              140,
              186,
              153,
              110,
              112,
              228,
              95,
              206,
              184,
              123,
              1,
              97,
              111,
              165,
              187,
              246,
              70,
              162,
              141,
              134,
              89,
              84,
              92,
              88,
              215,
              65,
              196,
              17,
              204,
              168,
              91,
              64,
              104,
              175,
              201,
              182,
              213,
              235,
              41,
              202,
              128,
              31,
              190,
              254,
              121,
              203,
              245,
              225,
              197,
              231,
              23,
              81,
              251,
              38,
              217,
              3,
              2,
              142,
              9,
              53,
              148,
              178,
              86,
              249,
              83,
              43,
              109,
              252,
              257,
              240,
              63,
              58,
              129,
              239,
              180,
              156,
              108,
              27,
              40,
              159,
              29,
              192,
              55,
              218,
              191,
              106,
              209,
              19,
              160,
              79,
              30,
              126,
              36,
              200,
              103,
              230,
              119,
              214,
              189,
              6,
              116,
              157,
              90,
              127,
              85,
              44,
              62,
              21,
              210,
              243,
              176,
              199,
              47,
              158,
              113,
              130,
              105,
              69,
              166,
              146,
              219,
              99,
              212,
              138,
              57,
              25,
              132,
              149,
              253,
              143,
              34,
              35,
              120,
              20,
              137,
              18,
              61,
              54,
              226,
              46,
              144,
              100,
              193,
              98,
              42,
              82,
              174,
              161,
              232,
              78,
              32,
              11,
              195,
              50,
              255,
              48,
              66,
              80,
              8,
              16,
              26,
              194,
              37,
              238,
              145,
              22,
              234,
              96,
              33,
              60,
              72,
              51,
              28,
              256,
              10,
              154,
              223,
              45,
              56,
              250,
              71,
              52,
              39,
              216,
              115,
              7,
              222,
              171,
              181,
              221,
              117,
              24,
              169,
              139,
              14,
              15,
              183,
              13,
              177,
              173,
              205,
              74,
              188,
              208,
              207,
              87,
              49,
              118,
              224,
              12,
              135,
              67,
              75,
              236,
              76,
              242,
              229,
              73,
              102,
              163,
              68,
              241,
              114,
              155,
              164
            }
          }
        }
      }
    },
    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 {
          "18",
          "1 -0.36",
          "11 -0.15",
          "12 0.08",
          "13 -0.15",
          "14 0.03",
          "15 -0.15",
          "16 -0.18",
          "17 -0.14",
          "18 0.71",
          "2 -0.23",
          "3 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "5 0.28",
          "9 0.08"
        }
      },
      {
        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 { 5, 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 {
          "5",
          "1 1 acceptor",
          "1 10 hydrophobe",
          "1 3 acceptor",
          "6 2 12 14 16 17 18 rings",
          "6 9 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 1
    }
  }
}