PC-Compounds ::= {
  {
    id {
      id cid 69851377
    },
    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,
        53,
        54
      },
      element {
        o,
        o,
        n,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29
      },
      aid2 {
        11,
        15,
        13,
        9,
        23,
        24,
        12,
        13,
        35,
        9,
        17,
        16,
        28,
        28,
        53,
        54,
        9,
        13,
        14,
        11,
        16,
        30,
        31,
        32,
        33,
        19,
        20,
        18,
        34,
        21,
        22,
        25,
        18,
        26,
        36,
        21,
        37,
        22,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        27,
        47,
        48,
        49,
        50,
        29,
        51,
        29,
        52
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          53,
          54
        },
        conformers {
          {
            x {
              { 34306, 10, -4 },
              { -22229, 10, -4 },
              { -45367, 10, -4 },
              { -18995, 10, -4 },
              { -62606, 10, -4 },
              { 58497, 10, -4 },
              { 60806, 10, -4 },
              { -40478, 10, -4 },
              { -49693, 10, -4 },
              { 56059, 10, -4 },
              { 41264, 10, -4 },
              { -5589, 10, -4 },
              { -26334, 10, -4 },
              { -44794, 10, -4 },
              { 21224, 10, -4 },
              { 58384, 10, -4 },
              { -66436, 10, -4 },
              { -58007, 10, -4 },
              { 74, 10, -4 },
              { 2157, 10, -4 },
              { 1348, 10, -3 },
              { 15563, 10, -4 },
              { -40122, 10, -4 },
              { -46246, 10, -4 },
              { 6025, 10, -3 },
              { -80681, 10, -4 },
              { 62371, 10, -4 },
              { 60585, 10, -4 },
              { 62557, 10, -4 },
              { 6017, 10, -3 },
              { 6162, 10, -3 },
              { 40164, 10, -4 },
              { 37375, 10, -4 },
              { -37966, 10, -4 },
              { -23929, 10, -4 },
              { -6149, 10, -3 },
              { -587, 10, -3 },
              { -1485, 10, -4 },
              { 17413, 10, -4 },
              { 21565, 10, -4 },
              { -29391, 10, -4 },
              { -41851, 10, -4 },
              { -45064, 10, -4 },
              { -56681, 10, -4 },
              { -42062, 10, -4 },
              { -40702, 10, -4 },
              { 60068, 10, -4 },
              { -8126, 10, -3 },
              { -8608, 10, -3 },
              { -85734, 10, -4 },
              { 63869, 10, -4 },
              { 64198, 10, -4 },
              { 66332, 10, -4 },
              { 59422, 10, -4 }
            },
            y {
              { -16851, 10, -4 },
              { 13768, 10, -4 },
              { -14722, 10, -4 },
              { -2957, 10, -4 },
              { -835, 10, -4 },
              { 2444, 10, -4 },
              { 22053, 10, -4 },
              { 8283, 10, -4 },
              { -2058, 10, -4 },
              { -17931, 10, -4 },
              { -21437, 10, -4 },
              { -6454, 10, -4 },
              { 6622, 10, -4 },
              { 20676, 10, -4 },
              { -13441, 10, -4 },
              { -3037, 10, -4 },
              { 11358, 10, -4 },
              { 22326, 10, -4 },
              { -16316, 10, -4 },
              { -87, 10, -4 },
              { -19809, 10, -4 },
              { -358, 10, -3 },
              { -1612, 10, -3 },
              { -26324, 10, -4 },
              { 4157, 10, -4 },
              { 12767, 10, -4 },
              { 17859, 10, -4 },
              { 15786, 10, -4 },
              { 23862, 10, -4 },
              { -22479, 10, -4 },
              { -22172, 10, -4 },
              { -3232, 10, -3 },
              { -16822, 10, -4 },
              { 29114, 10, -4 },
              { -7974, 10, -4 },
              { 31946, 10, -4 },
              { -21404, 10, -4 },
              { 7629, 10, -4 },
              { -27735, 10, -4 },
              { 1411, 10, -4 },
              { -18261, 10, -4 },
              { -7223, 10, -4 },
              { -24483, 10, -4 },
              { -29408, 10, -4 },
              { -24203, 10, -4 },
              { -34796, 10, -4 },
              { -617, 10, -4 },
              { 15715, 10, -4 },
              { 3311, 10, -4 },
              { 20309, 10, -4 },
              { 23847, 10, -4 },
              { 34551, 10, -4 },
              { 30463, 10, -4 },
              { 16104, 10, -4 }
            },
            z {
              { 4344, 10, -4 },
              { 14119, 10, -4 },
              { 5837, 10, -4 },
              { -209, 10, -3 },
              { -2646, 10, -4 },
              { 7041, 10, -4 },
              { 20382, 10, -4 },
              { 776, 10, -4 },
              { 1164, 10, -4 },
              { -6088, 10, -4 },
              { -7239, 10, -4 },
              { -475, 10, -4 },
              { 5038, 10, -4 },
              { -3818, 10, -4 },
              { 2762, 10, -4 },
              { -5317, 10, -4 },
              { -7054, 10, -4 },
              { -7825, 10, -4 },
              { -8553, 10, -4 },
              { 9223, 10, -4 },
              { -6936, 10, -4 },
              { 10841, 10, -4 },
              { 19237, 10, -4 },
              { -2744, 10, -4 },
              { -1701, 10, -3 },
              { -11273, 10, -4 },
              { -15952, 10, -4 },
              { 7672, 10, -4 },
              { -3413, 10, -4 },
              { 3014, 10, -4 },
              { -14531, 10, -4 },
              { -7938, 10, -4 },
              { -16414, 10, -4 },
              { -4343, 10, -4 },
              { -9441, 10, -4 },
              { -11431, 10, -4 },
              { -16101, 10, -4 },
              { 15856, 10, -4 },
              { -13232, 10, -4 },
              { 18402, 10, -4 },
              { 19071, 10, -4 },
              { 25397, 10, -4 },
              { 24311, 10, -4 },
              { -3966, 10, -4 },
              { -12642, 10, -4 },
              { 1435, 10, -4 },
              { -26748, 10, -4 },
              { -21799, 10, -4 },
              { -10115, 10, -4 },
              { -5158, 10, -4 },
              { -24886, 10, -4 },
              { -2513, 10, -4 },
              { 2151, 10, -3 },
              { 28457, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0429D8F100000002"
              },
              {
                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 { 1202148, 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 { 55822, 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 {
                  "10066227 112 18411699868253003655",
                  "10076449 9 18272934956210292187",
                  "10638233 991 17275107236510476032",
                  "10673678 19 18342181094219694606",
                  "10835480 77 18335702719499375951",
                  "10906281 52 17844539816574672907",
                  "11211813 74 18412258411744786541",
                  "11991303 11 17346590902553411079",
                  "12166972 35 11167933675719240555",
                  "125118 31 18187083918974915364",
                  "13617811 41 18343294877692466992",
                  "13782708 43 10519979361862840433",
                  "13911987 19 17847064376412500255",
                  "14556957 393 17203618055577469081",
                  "15183329 4 16271931527873832988",
                  "15361156 5 18343861122491341647",
                  "15510800 12 10881944088155672976",
                  "15799311 1 13902194776746001518",
                  "20511986 3 17676480610804385251",
                  "20554085 129 16660361459305669833",
                  "21049683 118 18188477061043933570",
                  "21130935 74 11026094455601684021",
                  "21150785 3 17203321208864650389",
                  "21641784 216 17346045467756275168",
                  "21781051 124 14117224131424023197",
                  "23522609 53 16916526781955962313",
                  "23559900 14 18341323457949236577",
                  "23569914 2 17684882004748693404",
                  "23569943 247 13325758157964067660",
                  "34797466 226 18200882785460610054",
                  "394071 54 14562823192096890734",
                  "4073 2 17967821560584354851",
                  "44317340 157 18344145891375840902",
                  "5080951 261 14996570667798588659",
                  "5265222 85 18410012144112482151",
                  "6328613 192 18408606946339056509"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56016, 10, -2 },
                  { 2283, 10, -2 },
                  { 28, 10, -1 },
                  { 142, 10, -2 },
                  { 15, 10, -2 },
                  { 1, 10, -2 },
                  { 32, 10, -2 },
                  { 1251, 10, -2 },
                  { -513, 10, -2 },
                  { 78, 10, -2 },
                  { -24, 10, -2 },
                  { 115, 10, -2 },
                  { 32, 10, -2 },
                  { 194, 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 { 1196967, 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 { 3097, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              94,
              170,
              79,
              93,
              167,
              59,
              119,
              58,
              85,
              35,
              52,
              20,
              55,
              44,
              154,
              83,
              73,
              152,
              100,
              153,
              114,
              65,
              157,
              164,
              99,
              166,
              101,
              102,
              135,
              96,
              115,
              53,
              77,
              103,
              75,
              92,
              150,
              151,
              113,
              106,
              37,
              126,
              62,
              107,
              110,
              156,
              146,
              56,
              48,
              171,
              17,
              117,
              1,
              104,
              12,
              16,
              89,
              24,
              42,
              49,
              173,
              28,
              138,
              124,
              31,
              11,
              72,
              159,
              141,
              15,
              60,
              84,
              120,
              80,
              143,
              66,
              163,
              142,
              98,
              29,
              69,
              161,
              121,
              133,
              88,
              26,
              78,
              162,
              118,
              70,
              128,
              144,
              130,
              97,
              155,
              148,
              50,
              14,
              68,
              169,
              25,
              132,
              147,
              71,
              47,
              131,
              125,
              39,
              32,
              63,
              18,
              122,
              7,
              82,
              34,
              158,
              139,
              22,
              21,
              19,
              33,
              74,
              10,
              46,
              145,
              165,
              6,
              112,
              36,
              90,
              43,
              67,
              81,
              64,
              149,
              123,
              87,
              3,
              8,
              30,
              140,
              129,
              57,
              168,
              111,
              38,
              41,
              109,
              61,
              137,
              9,
              40,
              160,
              86,
              45,
              91,
              108,
              136,
              172,
              76,
              51,
              4,
              105,
              23,
              27,
              54,
              127,
              5,
              95,
              116,
              13,
              134
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.36",
          "10 0.14",
          "11 0.28",
          "12 0.12",
          "13 0.54",
          "14 -0.15",
          "15 0.08",
          "16 0.17",
          "17 0.17",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.37",
          "24 0.37",
          "25 -0.15",
          "26 0.14",
          "27 -0.15",
          "28 0.41",
          "29 -0.15",
          "3 -0.84",
          "34 0.15",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.55",
          "40 0.15",
          "47 0.15",
          "5 -0.62",
          "51 0.15",
          "52 0.15",
          "53 0.4",
          "54 0.4",
          "6 -0.62",
          "7 -0.9",
          "8 0.09",
          "9 0.41"
        }
      },
      {
        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 { 8, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "6 12 15 19 20 21 22 rings",
          "6 5 8 9 14 17 18 rings",
          "6 6 16 25 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 42
    }
  }
}