PC-Compounds ::= {
  {
    id {
      id cid 70366032
    },
    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
      },
      element {
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        13,
        6,
        7,
        10,
        11,
        13,
        14,
        12,
        19,
        21,
        50,
        51,
        8,
        26,
        27,
        9,
        28,
        29,
        9,
        30,
        31,
        32,
        33,
        11,
        34,
        35,
        12,
        36,
        15,
        16,
        37,
        38,
        39,
        18,
        40,
        17,
        41,
        42,
        21,
        22,
        20,
        43,
        20,
        44,
        45,
        23,
        24,
        46,
        25,
        47,
        25,
        48,
        49
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 12,
        below 36,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 6629, 10, -4 },
              { -22599, 10, -4 },
              { -7246, 10, -4 },
              { -15071, 10, -4 },
              { 25632, 10, -4 },
              { -35407, 10, -4 },
              { -20789, 10, -4 },
              { -3487, 10, -3 },
              { -25291, 10, -4 },
              { -2229, 10, -3 },
              { -19516, 10, -4 },
              { -19199, 10, -4 },
              { 5254, 10, -4 },
              { -873, 10, -3 },
              { -2305, 10, -3 },
              { 17303, 10, -4 },
              { 3038, 10, -3 },
              { -22635, 10, -4 },
              { -14798, 10, -4 },
              { -18441, 10, -4 },
              { 34065, 10, -4 },
              { 38834, 10, -4 },
              { 46204, 10, -4 },
              { 50974, 10, -4 },
              { 54659, 10, -4 },
              { -43914, 10, -4 },
              { -36633, 10, -4 },
              { -10388, 10, -4 },
              { -27161, 10, -4 },
              { -30959, 10, -4 },
              { -4479, 10, -3 },
              { -3013, 10, -3 },
              { -16752, 10, -4 },
              { -14467, 10, -4 },
              { -31632, 10, -4 },
              { -27873, 10, -4 },
              { -15424, 10, -4 },
              { 569, 10, -4 },
              { -13236, 10, -4 },
              { -26294, 10, -4 },
              { 1605, 10, -3 },
              { 17736, 10, -4 },
              { -25569, 10, -4 },
              { -11452, 10, -4 },
              { -18035, 10, -4 },
              { 36104, 10, -4 },
              { 49199, 10, -4 },
              { 57554, 10, -4 },
              { 6411, 10, -3 },
              { 16595, 10, -4 },
              { 28478, 10, -4 }
            },
            y {
              { -3933, 10, -4 },
              { 1956, 10, -3 },
              { -425, 10, -4 },
              { -20517, 10, -4 },
              { 23064, 10, -4 },
              { 23149, 10, -4 },
              { 2909, 10, -3 },
              { 3835, 10, -3 },
              { 42257, 10, -4 },
              { 5741, 10, -4 },
              { -3875, 10, -4 },
              { -18306, 10, -4 },
              { -726, 10, -4 },
              { 3405, 10, -4 },
              { -28324, 10, -4 },
              { 3153, 10, -4 },
              { 2271, 10, -4 },
              { -41457, 10, -4 },
              { -33408, 10, -4 },
              { -44134, 10, -4 },
              { 1204, 10, -3 },
              { -8547, 10, -4 },
              { 10993, 10, -4 },
              { -9596, 10, -4 },
              { 173, 10, -4 },
              { 1993, 10, -3 },
              { 19023, 10, -4 },
              { 29582, 10, -4 },
              { 26639, 10, -4 },
              { 4189, 10, -3 },
              { 42758, 10, -4 },
              { 48703, 10, -4 },
              { 47732, 10, -4 },
              { 4798, 10, -4 },
              { 2993, 10, -4 },
              { -2971, 10, -4 },
              { 12039, 10, -4 },
              { 6034, 10, -4 },
              { -4986, 10, -4 },
              { -26148, 10, -4 },
              { 13308, 10, -4 },
              { -3614, 10, -4 },
              { -49593, 10, -4 },
              { -34958, 10, -4 },
              { -54294, 10, -4 },
              { -16263, 10, -4 },
              { 18535, 10, -4 },
              { -18024, 10, -4 },
              { -646, 10, -4 },
              { 23945, 10, -4 },
              { 29998, 10, -4 }
            },
            z {
              { -6577, 10, -4 },
              { -2294, 10, -4 },
              { 11668, 10, -4 },
              { -12486, 10, -4 },
              { -5636, 10, -4 },
              { 3786, 10, -4 },
              { -13241, 10, -4 },
              { 413, 10, -3 },
              { -7083, 10, -4 },
              { -685, 10, -3 },
              { 4819, 10, -4 },
              { 195, 10, -4 },
              { 5261, 10, -4 },
              { 25738, 10, -4 },
              { 8958, 10, -4 },
              { 13703, 10, -4 },
              { 6226, 10, -4 },
              { 4413, 10, -4 },
              { -1655, 10, -3 },
              { -8571, 10, -4 },
              { -3022, 10, -4 },
              { 8684, 10, -4 },
              { -9811, 10, -4 },
              { 1894, 10, -4 },
              { -7354, 10, -4 },
              { -2359, 10, -4 },
              { 13844, 10, -4 },
              { -16618, 10, -4 },
              { -21837, 10, -4 },
              { 13742, 10, -4 },
              { 271, 10, -3 },
              { -14489, 10, -4 },
              { -2923, 10, -4 },
              { -1448, 10, -3 },
              { -11947, 10, -4 },
              { 11898, 10, -4 },
              { 26314, 10, -4 },
              { 3074, 10, -3 },
              { 31131, 10, -4 },
              { 19077, 10, -4 },
              { 17626, 10, -4 },
              { 22329, 10, -4 },
              { 10978, 10, -4 },
              { -26754, 10, -4 },
              { -12326, 10, -4 },
              { 15834, 10, -4 },
              { -17044, 10, -4 },
              { 3801, 10, -4 },
              { -12642, 10, -4 },
              { -1216, 10, -4 },
              { -12433, 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 "0431B35000000001"
              },
              {
                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 { 75787, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 406, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10165383 225 18128824049652848201",
                  "105312 117 18268995297782277588",
                  "11045515 52 17827633970066401167",
                  "11101153 10 17902234747923334508",
                  "11763715 3 17900843830699467910",
                  "12160290 23 18191556779853176883",
                  "12553582 1 17977096091562574362",
                  "12714826 92 18129945709936092626",
                  "12788726 201 18262224621121704419",
                  "13004483 165 18266735981739147567",
                  "13257819 37 18337388245550675999",
                  "133893 2 17193202158820732233",
                  "13681431 1 17328846103789025107",
                  "13690498 29 18267321978914289294",
                  "14251751 93 18408604777533870954",
                  "14251757 5 18411982485321730208",
                  "14713325 29 18335988592870881091",
                  "14955137 171 17974300017030539883",
                  "15163728 17 18052267188971221421",
                  "15230672 131 18120381961089765758",
                  "15463212 79 18334284349573365890",
                  "15664445 248 17403175292686333492",
                  "15842332 3 17823115905226736834",
                  "1813 80 17693956475806470647",
                  "18603816 31 17415538941139719518",
                  "18785283 64 17688029709011535715",
                  "20101258 96 18120386602903848824",
                  "20775438 99 17406785977714523509",
                  "21120745 212 18120950643916386245",
                  "22393880 68 18411707608464468644",
                  "22907989 373 18338223981276847031",
                  "23366157 5 17472412159042842405",
                  "23557571 272 18051666013740015000",
                  "26353 1 17761469784165406479",
                  "3057174 1 18051680054346483775",
                  "340366 18 18191311473007322294",
                  "44062 13 18412268333277138710",
                  "508706 21 18271816713386406286",
                  "531348 171 18336555945672163326",
                  "58260988 587 17763480417645636977",
                  "633830 44 17385732391985240178",
                  "6786 2 18195532489329501415",
                  "7399639 24 17768800219856914920",
                  "81228 2 18051946368394555307"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48869, 10, -2 },
                  { 87, 10, -1 },
                  { 569, 10, -2 },
                  { 153, 10, -2 },
                  { 1456, 10, -2 },
                  { 203, 10, -2 },
                  { -46, 10, -2 },
                  { -359, 10, -2 },
                  { 111, 10, -2 },
                  { -974, 10, -2 },
                  { 193, 10, -2 },
                  { -32, 10, -2 },
                  { 24, 10, -2 },
                  { -48, 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 { 1033537, 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 { 2735, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              93,
              118,
              43,
              138,
              103,
              121,
              86,
              116,
              9,
              35,
              91,
              46,
              65,
              133,
              95,
              52,
              127,
              73,
              34,
              115,
              99,
              125,
              124,
              42,
              109,
              26,
              96,
              21,
              104,
              53,
              71,
              120,
              23,
              119,
              110,
              47,
              102,
              89,
              60,
              130,
              57,
              56,
              94,
              37,
              92,
              75,
              113,
              61,
              90,
              72,
              54,
              14,
              114,
              3,
              117,
              40,
              59,
              64,
              16,
              81,
              106,
              136,
              112,
              135,
              141,
              17,
              137,
              78,
              84,
              30,
              50,
              126,
              82,
              25,
              15,
              4,
              19,
              139,
              122,
              100,
              105,
              88,
              63,
              20,
              55,
              67,
              107,
              62,
              7,
              80,
              51,
              32,
              68,
              27,
              39,
              79,
              132,
              69,
              58,
              48,
              49,
              5,
              45,
              6,
              31,
              101,
              128,
              123,
              29,
              66,
              28,
              33,
              77,
              140,
              134,
              12,
              24,
              41,
              38,
              8,
              76,
              108,
              36,
              11,
              13,
              10,
              131,
              129,
              111,
              74,
              97,
              87,
              18,
              85,
              44,
              22,
              98,
              83,
              70,
              2
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.27",
          "11 0.44",
          "12 0.17",
          "13 0.57",
          "14 0.3",
          "15 -0.15",
          "16 0.2",
          "17 -0.14",
          "18 -0.15",
          "19 0.16",
          "2 -0.81",
          "20 -0.15",
          "21 0.1",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 -0.66",
          "4 -0.62",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.9",
          "50 0.4",
          "51 0.4",
          "6 0.27",
          "7 0.27"
        }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 cation",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "5 2 6 7 8 9 rings",
          "6 17 21 22 23 24 25 rings",
          "6 4 12 15 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}