PC-Compounds ::= {
  {
    id {
      id cid 45284400
    },
    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,
        50,
        51,
        52
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        18,
        18,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        16,
        19,
        20,
        8,
        9,
        16,
        10,
        11,
        20,
        12,
        14,
        19,
        17,
        18,
        24,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        13,
        37,
        38,
        15,
        39,
        40,
        15,
        21,
        22,
        17,
        23,
        19,
        41,
        42,
        28,
        26,
        43,
        27,
        44,
        25,
        45,
        25,
        46,
        47,
        27,
        48,
        49,
        50,
        51,
        52
      },
      order {
        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,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 9317, 10, -4 },
              { -8795, 10, -4 },
              { 49388, 10, -4 },
              { 21583, 10, -4 },
              { 39193, 10, -4 },
              { -28589, 10, -4 },
              { -2965, 10, -4 },
              { 26574, 10, -4 },
              { 24736, 10, -4 },
              { 29738, 10, -4 },
              { 38215, 10, -4 },
              { -38506, 10, -4 },
              { -4948, 10, -3 },
              { -32841, 10, -4 },
              { -44848, 10, -4 },
              { 13585, 10, -4 },
              { 9898, 10, -4 },
              { -14941, 10, -4 },
              { -17068, 10, -4 },
              { 48493, 10, -4 },
              { -26862, 10, -4 },
              { -51137, 10, -4 },
              { 18361, 10, -4 },
              { -2842, 10, -4 },
              { 103, 10, -2 },
              { -33141, 10, -4 },
              { -45192, 10, -4 },
              { 57828, 10, -4 },
              { 35655, 10, -4 },
              { 19243, 10, -4 },
              { 16681, 10, -4 },
              { 24578, 10, -4 },
              { 20635, 10, -4 },
              { 33706, 10, -4 },
              { 39937, 10, -4 },
              { 46299, 10, -4 },
              { -33502, 10, -4 },
              { -4258, 10, -3 },
              { -50018, 10, -4 },
              { -59228, 10, -4 },
              { -23419, 10, -4 },
              { -14073, 10, -4 },
              { -17557, 10, -4 },
              { -60461, 10, -4 },
              { 2916, 10, -3 },
              { -12023, 10, -4 },
              { 13695, 10, -4 },
              { -28629, 10, -4 },
              { -49918, 10, -4 },
              { 65577, 10, -4 },
              { 62754, 10, -4 },
              { 52291, 10, -4 }
            },
            y {
              { 18643, 10, -4 },
              { 4644, 10, -4 },
              { -30698, 10, -4 },
              { 5745, 10, -4 },
              { -16511, 10, -4 },
              { 3198, 10, -4 },
              { 29388, 10, -4 },
              { 3475, 10, -4 },
              { -453, 10, -3 },
              { -11214, 10, -4 },
              { -11119, 10, -4 },
              { 9017, 10, -4 },
              { -1437, 10, -4 },
              { -9798, 10, -4 },
              { -12779, 10, -4 },
              { 16583, 10, -4 },
              { 26411, 10, -4 },
              { 23448, 10, -4 },
              { 947, 10, -3 },
              { -26158, 10, -4 },
              { -19072, 10, -4 },
              { -25015, 10, -4 },
              { 34191, 10, -4 },
              { 38956, 10, -4 },
              { 42127, 10, -4 },
              { -31436, 10, -4 },
              { -34393, 10, -4 },
              { -31136, 10, -4 },
              { 9517, 10, -4 },
              { 6937, 10, -4 },
              { -1196, 10, -3 },
              { -199, 10, -4 },
              { -17287, 10, -4 },
              { -12491, 10, -4 },
              { -19087, 10, -4 },
              { -3787, 10, -4 },
              { 11676, 10, -4 },
              { 18183, 10, -4 },
              { -4359, 10, -4 },
              { 2301, 10, -4 },
              { 29788, 10, -4 },
              { 23401, 10, -4 },
              { -17131, 10, -4 },
              { -27291, 10, -4 },
              { 34264, 10, -4 },
              { 42715, 10, -4 },
              { 49376, 10, -4 },
              { -38847, 10, -4 },
              { -44054, 10, -4 },
              { -37396, 10, -4 },
              { -22772, 10, -4 },
              { -37179, 10, -4 }
            },
            z {
              { 22199, 10, -4 },
              { -10676, 10, -4 },
              { -14639, 10, -4 },
              { 7071, 10, -4 },
              { 688, 10, -4 },
              { 1603, 10, -4 },
              { -3147, 10, -4 },
              { -6563, 10, -4 },
              { 16997, 10, -4 },
              { -9152, 10, -4 },
              { 14305, 10, -4 },
              { 10891, 10, -4 },
              { 13162, 10, -4 },
              { -1857, 10, -4 },
              { 462, 10, -3 },
              { 10845, 10, -4 },
              { 525, 10, -4 },
              { 2377, 10, -4 },
              { -2941, 10, -4 },
              { -3209, 10, -4 },
              { -10263, 10, -4 },
              { 2876, 10, -4 },
              { -7062, 10, -4 },
              { -12959, 10, -4 },
              { -15594, 10, -4 },
              { -12085, 10, -4 },
              { -5563, 10, -4 },
              { 7554, 10, -4 },
              { -7661, 10, -4 },
              { -13901, 10, -4 },
              { 16515, 10, -4 },
              { 27055, 10, -4 },
              { -8397, 10, -4 },
              { -19277, 10, -4 },
              { 21597, 10, -4 },
              { 15373, 10, -4 },
              { 20269, 10, -4 },
              { 6484, 10, -4 },
              { 23695, 10, -4 },
              { 988, 10, -3 },
              { -424, 10, -4 },
              { 13272, 10, -4 },
              { -15454, 10, -4 },
              { 7932, 10, -4 },
              { -6514, 10, -4 },
              { -17271, 10, -4 },
              { -22858, 10, -4 },
              { -18629, 10, -4 },
              { -7101, 10, -4 },
              { 3023, 10, -4 },
              { 12578, 10, -4 },
              { 14785, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.04.19"
                },
                value sval "02B2FC3000000001"
              },
              {
                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 { 736323, 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 { 40684, 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 {
                  "10554248 39 18120640582734723279",
                  "10622 236 18057028332682532079",
                  "10928967 22 18333445439424297739",
                  "11069576 57 17907845550999989735",
                  "11315621 246 18123203299188303486",
                  "11756154 67 18340211799737651191",
                  "12107183 9 18341065038483590953",
                  "12553582 1 18261385616192107243",
                  "12633257 1 17988652878178000139",
                  "12788726 201 17753049401891946656",
                  "12990986 174 18339074870518114630",
                  "13009979 54 18272380784189050497",
                  "13533116 47 18122626326193163835",
                  "14114206 34 17313663741831138873",
                  "14117953 113 18268148661307887871",
                  "14844126 61 18046059355131694554",
                  "14863182 85 17835793471589702280",
                  "15250474 111 17909546504389589519",
                  "16110190 28 18272934903721300690",
                  "17492 89 18267024045549319643",
                  "17818456 19 18200607955684874017",
                  "1813 80 18334011709223238793",
                  "19319366 153 17404864138620655269",
                  "20028762 73 18050848025003846940",
                  "20600515 1 18057619680310380453",
                  "20775530 9 18343015635654943046",
                  "23379529 103 18268435633637164622",
                  "23466295 7 18126008161481543582",
                  "23559900 14 18340198696166282107",
                  "2838139 119 10953748828282429538",
                  "3737641 26 18412824707419007528",
                  "4280585 95 18334565811965815840",
                  "4409770 3 17974282119236958373",
                  "44880168 125 17559673928345111206",
                  "56633871 153 18342743979522382939",
                  "613672 6 18265306504663693518",
                  "6823239 73 17487365787077844724",
                  "7097593 13 18269836591865866725",
                  "7970288 3 18336264561362622594"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53869, 10, -2 },
                  { 1133, 10, -2 },
                  { 569, 10, -2 },
                  { 156, 10, -2 },
                  { 79, 10, -2 },
                  { 246, 10, -2 },
                  { -31, 10, -2 },
                  { -1649, 10, -2 },
                  { -132, 10, -2 },
                  { -312, 10, -2 },
                  { 257, 10, -2 },
                  { -54, 10, -2 },
                  { 24, 10, -2 },
                  { -109, 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 { 1161709, 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 { 2954, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.04.19"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              14,
              9,
              186,
              94,
              86,
              162,
              147,
              118,
              11,
              156,
              168,
              165,
              120,
              195,
              153,
              172,
              194,
              170,
              105,
              181,
              117,
              92,
              138,
              177,
              155,
              50,
              187,
              159,
              178,
              29,
              7,
              17,
              125,
              75,
              124,
              81,
              83,
              197,
              62,
              57,
              161,
              122,
              143,
              32,
              188,
              67,
              39,
              164,
              192,
              25,
              146,
              4,
              68,
              167,
              189,
              190,
              6,
              30,
              107,
              28,
              55,
              196,
              182,
              154,
              61,
              173,
              166,
              113,
              135,
              82,
              176,
              133,
              95,
              84,
              126,
              132,
              200,
              89,
              158,
              110,
              198,
              40,
              41,
              93,
              21,
              88,
              183,
              26,
              201,
              171,
              104,
              119,
              121,
              130,
              37,
              73,
              112,
              175,
              42,
              179,
              10,
              27,
              3,
              141,
              115,
              58,
              174,
              72,
              185,
              103,
              64,
              137,
              51,
              128,
              22,
              131,
              43,
              114,
              60,
              54,
              85,
              53,
              108,
              66,
              56,
              36,
              79,
              69,
              102,
              59,
              23,
              97,
              98,
              16,
              152,
              90,
              15,
              20,
              193,
              45,
              34,
              48,
              149,
              33,
              101,
              180,
              140,
              99,
              136,
              91,
              47,
              77,
              31,
              134,
              24,
              5,
              199,
              191,
              163,
              129,
              148,
              160,
              78,
              109,
              2,
              87,
              150,
              38,
              100,
              184,
              71,
              139,
              157,
              106,
              46,
              123,
              80,
              13,
              76,
              49,
              116,
              111,
              151,
              63,
              70,
              96,
              35,
              52,
              12,
              65,
              145,
              74,
              8,
              19,
              144,
              142,
              169,
              18,
              127,
              44
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.3",
          "11 0.3",
          "12 0.3",
          "13 0.14",
          "14 0.12",
          "15 -0.14",
          "16 0.71",
          "17 -0.24",
          "18 0.32",
          "19 0.57",
          "2 -0.57",
          "20 0.57",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.3",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.06",
          "3 -0.57",
          "4 -0.66",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "6 -0.48",
          "7 0.05",
          "8 0.3",
          "9 0.3"
        }
      },
      {
        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 { 78, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 7 cation",
          "5 6 12 13 14 15 rings",
          "5 7 17 23 24 25 rings",
          "6 14 15 21 22 26 27 rings",
          "6 4 5 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}