PC-Compounds ::= {
  {
    id {
      id cid 70108325
    },
    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,
        55,
        56
      },
      element {
        o,
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        11,
        7,
        11,
        17,
        12,
        15,
        45,
        20,
        24,
        8,
        9,
        11,
        28,
        7,
        10,
        12,
        29,
        13,
        30,
        9,
        31,
        32,
        33,
        34,
        14,
        35,
        36,
        37,
        38,
        16,
        39,
        40,
        15,
        41,
        42,
        43,
        44,
        18,
        46,
        47,
        19,
        20,
        21,
        22,
        23,
        48,
        49,
        25,
        50,
        26,
        51,
        24,
        52,
        53,
        27,
        54,
        27,
        55,
        56
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 10,
        bottom 12,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 6,
        bottom 13,
        below 30,
        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,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { -10319, 10, -4 },
              { -9835, 10, -4 },
              { -33689, 10, -4 },
              { -17446, 10, -4 },
              { -8708, 10, -4 },
              { -11441, 10, -4 },
              { -4235, 10, -4 },
              { -15675, 10, -4 },
              { -714, 10, -4 },
              { -6375, 10, -4 },
              { -9853, 10, -4 },
              { -2664, 10, -3 },
              { 10885, 10, -4 },
              { -14362, 10, -4 },
              { -2937, 10, -3 },
              { 19035, 10, -4 },
              { -1638, 10, -3 },
              { 3389, 10, -3 },
              { -27347, 10, -4 },
              { -11856, 10, -4 },
              { 39621, 10, -4 },
              { 41898, 10, -4 },
              { -3337, 10, -3 },
              { -28086, 10, -4 },
              { 53363, 10, -4 },
              { 55639, 10, -4 },
              { 61371, 10, -4 },
              { -7344, 10, -4 },
              { -9311, 10, -4 },
              { -5748, 10, -4 },
              { -19997, 10, -4 },
              { -21186, 10, -4 },
              { 3855, 10, -4 },
              { 5015, 10, -4 },
              { 4132, 10, -4 },
              { -7225, 10, -4 },
              { -30511, 10, -4 },
              { -29219, 10, -4 },
              { 12816, 10, -4 },
              { 14982, 10, -4 },
              { -11345, 10, -4 },
              { -12054, 10, -4 },
              { -32004, 10, -4 },
              { -34775, 10, -4 },
              { -43718, 10, -4 },
              { 17287, 10, -4 },
              { 15597, 10, -4 },
              { -31723, 10, -4 },
              { -3253, 10, -4 },
              { 33477, 10, -4 },
              { 37548, 10, -4 },
              { -41993, 10, -4 },
              { -32436, 10, -4 },
              { 57825, 10, -4 },
              { 61875, 10, -4 },
              { 7207, 10, -3 }
            },
            y {
              { -1704, 10, -4 },
              { 3631, 10, -4 },
              { -30958, 10, -4 },
              { 22762, 10, -4 },
              { 20843, 10, -4 },
              { -20594, 10, -4 },
              { -8487, 10, -4 },
              { 25655, 10, -4 },
              { 24522, 10, -4 },
              { -33576, 10, -4 },
              { 6406, 10, -4 },
              { -19291, 10, -4 },
              { -9386, 10, -4 },
              { -45542, 10, -4 },
              { -43298, 10, -4 },
              { 229, 10, -3 },
              { 12878, 10, -4 },
              { 1094, 10, -4 },
              { 20433, 10, -4 },
              { 14395, 10, -4 },
              { 6494, 10, -4 },
              { -5411, 10, -4 },
              { 29151, 10, -4 },
              { 29941, 10, -4 },
              { 5388, 10, -4 },
              { -6518, 10, -4 },
              { -1117, 10, -4 },
              { 28001, 10, -4 },
              { -21485, 10, -4 },
              { -8957, 10, -4 },
              { 35589, 10, -4 },
              { 18578, 10, -4 },
              { 16678, 10, -4 },
              { 33715, 10, -4 },
              { -35467, 10, -4 },
              { -33031, 10, -4 },
              { -10595, 10, -4 },
              { -17928, 10, -4 },
              { -10101, 10, -4 },
              { -18515, 10, -4 },
              { -54578, 10, -4 },
              { -47246, 10, -4 },
              { -43027, 10, -4 },
              { -51738, 10, -4 },
              { -29753, 10, -4 },
              { 3, 10, -1 },
              { 11812, 10, -4 },
              { 19447, 10, -4 },
              { 9154, 10, -4 },
              { 11565, 10, -4 },
              { -9679, 10, -4 },
              { 35062, 10, -4 },
              { 3657, 10, -3 },
              { 9588, 10, -4 },
              { -1159, 10, -3 },
              { -1981, 10, -4 }
            },
            z {
              { 24766, 10, -4 },
              { 1572, 10, -4 },
              { 5554, 10, -4 },
              { -29691, 10, -4 },
              { 19455, 10, -4 },
              { 1981, 10, -4 },
              { -3915, 10, -4 },
              { 31843, 10, -4 },
              { 31611, 10, -4 },
              { -4424, 10, -4 },
              { 15572, 10, -4 },
              { 206, 10, -4 },
              { -1297, 10, -4 },
              { 666, 10, -4 },
              { -1008, 10, -4 },
              { -7059, 10, -4 },
              { -7654, 10, -4 },
              { -4755, 10, -4 },
              { -3654, 10, -4 },
              { -20662, 10, -4 },
              { 6758, 10, -4 },
              { -14139, 10, -4 },
              { -12657, 10, -4 },
              { -25441, 10, -4 },
              { 8887, 10, -4 },
              { -12013, 10, -4 },
              { -5, 10, -2 },
              { 11398, 10, -4 },
              { 12702, 10, -4 },
              { -1475, 10, -3 },
              { 31622, 10, -4 },
              { 37909, 10, -4 },
              { 37516, 10, -4 },
              { 31307, 10, -4 },
              { -2042, 10, -4 },
              { -1535, 10, -3 },
              { 5596, 10, -4 },
              { -10374, 10, -4 },
              { 9489, 10, -4 },
              { -574, 10, -3 },
              { -475, 10, -3 },
              { 1126, 10, -3 },
              { -11652, 10, -4 },
              { 3414, 10, -4 },
              { 4161, 10, -4 },
              { -17861, 10, -4 },
              { -2837, 10, -4 },
              { 6236, 10, -4 },
              { -24621, 10, -4 },
              { 14151, 10, -4 },
              { -23138, 10, -4 },
              { -9794, 10, -4 },
              { -32848, 10, -4 },
              { 17853, 10, -4 },
              { -19317, 10, -4 },
              { 1158, 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 "042DC4A500000001"
              },
              {
                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 { 833711, 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 { 35522, 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 {
                  "10165383 225 18338515223642652197",
                  "105312 117 18262513681115843284",
                  "10764073 3 17845107314719216713",
                  "11101153 10 17752772600531186092",
                  "11443803 9 17532910750062110997",
                  "11582403 64 17170388499234998073",
                  "11833330 49 18043242638216961839",
                  "12058002 1 17772218377921614013",
                  "12160290 23 18121251811339591982",
                  "12293681 160 17844795989208687265",
                  "12788726 201 17895741997804545067",
                  "13004483 165 18045502164444931494",
                  "13149001 5 17985516014200485633",
                  "133893 2 17474954220645573826",
                  "14713325 29 18113897156707640975",
                  "15775530 1 17624380440815425697",
                  "15878777 1 13847096007174120073",
                  "17980427 23 15696902378480862891",
                  "1813 80 17902235837995331054",
                  "19958102 18 18336823104800586662",
                  "20600515 1 18126023782077529247",
                  "23419403 2 17842541118688245377",
                  "23845131 108 17767434316939552491",
                  "266924 78 17474400075749610117",
                  "3027735 51 18408318899878591614",
                  "3552219 110 17907605836085152280",
                  "376196 1 16882714428590939356",
                  "4409770 3 18337100246318799655",
                  "469060 322 17896056458198264467",
                  "484985 159 18271537403173185626",
                  "497634 4 18269013019223620500",
                  "57527306 92 16702028535399332097",
                  "59755656 520 18127708040738579152",
                  "9981440 41 17899694557612794324"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53483, 10, -2 },
                  { 882, 10, -2 },
                  { 506, 10, -2 },
                  { 278, 10, -2 },
                  { 2007, 10, -2 },
                  { 578, 10, -2 },
                  { -92, 10, -2 },
                  { -15, 10, -2 },
                  { 261, 10, -2 },
                  { -835, 10, -2 },
                  { -4, 10, -1 },
                  { -207, 10, -2 },
                  { -395, 10, -2 },
                  { 199, 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 { 1129853, 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 { 2957, 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 {
              1,
              168,
              114,
              78,
              206,
              177,
              93,
              192,
              184,
              210,
              191,
              116,
              202,
              109,
              169,
              72,
              156,
              59,
              135,
              167,
              82,
              44,
              203,
              53,
              182,
              209,
              51,
              105,
              153,
              173,
              100,
              145,
              19,
              222,
              179,
              119,
              134,
              35,
              29,
              101,
              54,
              43,
              133,
              2,
              189,
              22,
              180,
              38,
              171,
              69,
              204,
              215,
              65,
              112,
              147,
              12,
              73,
              6,
              166,
              131,
              68,
              174,
              146,
              205,
              92,
              104,
              148,
              113,
              71,
              102,
              36,
              39,
              61,
              132,
              151,
              199,
              32,
              49,
              56,
              152,
              89,
              165,
              87,
              111,
              14,
              11,
              77,
              98,
              141,
              120,
              15,
              186,
              40,
              227,
              225,
              42,
              212,
              200,
              33,
              144,
              217,
              193,
              126,
              223,
              130,
              128,
              149,
              139,
              86,
              62,
              214,
              8,
              157,
              117,
              201,
              34,
              18,
              221,
              136,
              154,
              216,
              125,
              195,
              30,
              183,
              47,
              161,
              162,
              208,
              198,
              64,
              63,
              81,
              21,
              178,
              220,
              158,
              91,
              20,
              52,
              175,
              224,
              67,
              108,
              27,
              60,
              24,
              106,
              211,
              219,
              17,
              28,
              76,
              142,
              95,
              194,
              58,
              187,
              4,
              37,
              121,
              88,
              9,
              170,
              110,
              55,
              26,
              10,
              118,
              48,
              196,
              66,
              197,
              218,
              143,
              181,
              57,
              159,
              96,
              213,
              25,
              45,
              107,
              185,
              124,
              176,
              127,
              46,
              31,
              188,
              160,
              122,
              164,
              75,
              13,
              85,
              129,
              115,
              163,
              137,
              103,
              70,
              123,
              3,
              7,
              16,
              172,
              150,
              226,
              5,
              97,
              79,
              140,
              94,
              74,
              23,
              207,
              138,
              99,
              84,
              80,
              190,
              90,
              83,
              155,
              41,
              50
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.57",
          "11 0.63",
          "12 0.27",
          "15 0.27",
          "16 0.14",
          "17 0.12",
          "18 -0.14",
          "19 -0.15",
          "2 -0.48",
          "20 0.16",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.16",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.1",
          "3 -0.9",
          "31 0.1",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "4 -0.62",
          "45 0.36",
          "48 0.15",
          "49 0.15",
          "5 -0.1",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "7 0.3",
          "8 -0.2",
          "9 -0.2"
        }
      },
      {
        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 { 98, 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 {
          "7",
          "1 1 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "6 18 21 22 25 26 27 rings",
          "6 3 6 10 12 14 15 rings",
          "6 4 17 19 20 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}