PC-Compounds ::= {
  {
    id {
      id cid 57918537
    },
    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
      },
      element {
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        7,
        33,
        8,
        10,
        29,
        16,
        24,
        25,
        10,
        23,
        13,
        23,
        16,
        21,
        8,
        9,
        26,
        27,
        28,
        11,
        12,
        15,
        17,
        30,
        18,
        31,
        14,
        15,
        19,
        21,
        32,
        20,
        22,
        34,
        22,
        35,
        20,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 26,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -44844, 10, -4 },
              { -19507, 10, -4 },
              { 56107, 10, -4 },
              { -2098, 10, -4 },
              { 20776, 10, -4 },
              { 45775, 10, -4 },
              { -40189, 10, -4 },
              { -24809, 10, -4 },
              { -46144, 10, -4 },
              { -5974, 10, -4 },
              { -49041, 10, -4 },
              { -48817, 10, -4 },
              { 16199, 10, -4 },
              { 26411, 10, -4 },
              { 2809, 10, -4 },
              { 46007, 10, -4 },
              { -54612, 10, -4 },
              { -54387, 10, -4 },
              { 26976, 10, -4 },
              { 36931, 10, -4 },
              { 35957, 10, -4 },
              { -57286, 10, -4 },
              { 11225, 10, -4 },
              { 56669, 10, -4 },
              { 65868, 10, -4 },
              { -43688, 10, -4 },
              { -21236, 10, -4 },
              { -21493, 10, -4 },
              { -25889, 10, -4 },
              { -46933, 10, -4 },
              { -46587, 10, -4 },
              { -206, 10, -4 },
              { -54548, 10, -4 },
              { -56838, 10, -4 },
              { -56462, 10, -4 },
              { 19781, 10, -4 },
              { 37014, 10, -4 },
              { 3607, 10, -3 },
              { -61614, 10, -4 },
              { 1462, 10, -3 },
              { 58273, 10, -4 },
              { 47601, 10, -4 },
              { 65022, 10, -4 },
              { 60966, 10, -4 },
              { 71606, 10, -4 },
              { 73048, 10, -4 }
            },
            y {
              { -14801, 10, -4 },
              { -2099, 10, -3 },
              { 22558, 10, -4 },
              { -36818, 10, -4 },
              { -29257, 10, -4 },
              { 3707, 10, -4 },
              { -7833, 10, -4 },
              { -7544, 10, -4 },
              { 5838, 10, -4 },
              { -23896, 10, -4 },
              { 12386, 10, -4 },
              { 12077, 10, -4 },
              { -16567, 10, -4 },
              { -6369, 10, -4 },
              { -13253, 10, -4 },
              { 1262, 10, -3 },
              { 25172, 10, -4 },
              { 24864, 10, -4 },
              { 2975, 10, -4 },
              { 12683, 10, -4 },
              { -558, 10, -3 },
              { 31411, 10, -4 },
              { -38748, 10, -4 },
              { 32233, 10, -4 },
              { 23131, 10, -4 },
              { -13637, 10, -4 },
              { -2155, 10, -4 },
              { -2158, 10, -4 },
              { -28864, 10, -4 },
              { 783, 10, -3 },
              { 7087, 10, -4 },
              { -2856, 10, -4 },
              { -15266, 10, -4 },
              { 30288, 10, -4 },
              { 29725, 10, -4 },
              { 2817, 10, -4 },
              { 19757, 10, -4 },
              { -12543, 10, -4 },
              { 4137, 10, -3 },
              { -49031, 10, -4 },
              { 27385, 10, -4 },
              { 38377, 10, -4 },
              { 39205, 10, -4 },
              { 24771, 10, -4 },
              { 13812, 10, -4 },
              { 31279, 10, -4 }
            },
            z {
              { -10421, 10, -4 },
              { 841, 10, -4 },
              { -262, 10, -4 },
              { 245, 10, -4 },
              { -363, 10, -4 },
              { 10015, 10, -4 },
              { 122, 10, -3 },
              { 1079, 10, -4 },
              { 1454, 10, -4 },
              { 437, 10, -4 },
              { -10516, 10, -4 },
              { 13641, 10, -4 },
              { -15, 10, -3 },
              { -378, 10, -4 },
              { 255, 10, -4 },
              { -148, 10, -4 },
              { -10301, 10, -4 },
              { 13856, 10, -4 },
              { -1066, 10, -3 },
              { -10617, 10, -4 },
              { 9633, 10, -4 },
              { 1886, 10, -4 },
              { -147, 10, -4 },
              { -10993, 10, -4 },
              { 10393, 10, -4 },
              { 9851, 10, -4 },
              { 9942, 10, -4 },
              { -7894, 10, -4 },
              { 966, 10, -4 },
              { -20152, 10, -4 },
              { 23034, 10, -4 },
              { 47, 10, -3 },
              { -9911, 10, -4 },
              { -1962, 10, -3 },
              { 23344, 10, -4 },
              { -18811, 10, -4 },
              { -18819, 10, -4 },
              { 17971, 10, -4 },
              { 2053, 10, -4 },
              { -308, 10, -4 },
              { -2069, 10, -3 },
              { -11338, 10, -4 },
              { -9661, 10, -4 },
              { 20053, 10, -4 },
              { 109, 10, -2 },
              { 8979, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0373C44900000001"
              },
              {
                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 { 946343, 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 { 45816, 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 {
                  "100830 2 18411146818057684097",
                  "10928967 22 9727631713533461997",
                  "10937287 8 18412262831002364039",
                  "11135609 201 18412831317542657195",
                  "11408170 253 17978247263468937068",
                  "12107183 9 18261659447045169418",
                  "12422481 6 17530961354336538588",
                  "12633257 1 15936417779018529367",
                  "12769317 202 18343295942453056569",
                  "13590594 115 17545326280485600299",
                  "1361 87 12247382524072374013",
                  "13785724 45 17976249141999112594",
                  "13878862 14 17973710399497960285",
                  "13911852 28 9223228537939923625",
                  "13965767 371 18040429988894760222",
                  "14251764 30 9223234048293605408",
                  "14251764 75 18270968938613611913",
                  "14347329 18 18339921614535174400",
                  "14420673 8 9006787509812930821",
                  "14429114 114 18268429036626115321",
                  "14790565 3 18337112379543310444",
                  "14848178 96 18340767040303358211",
                  "14950920 106 14851896875996847501",
                  "15188451 53 13334737981366255833",
                  "15803439 3 16702023106038339956",
                  "1768 210 18341317964596660573",
                  "17810953 82 18336830771073953646",
                  "19246450 95 17390189708644245936",
                  "19304671 126 17774736250658579445",
                  "20238998 120 17762900957790820494",
                  "20691028 202 18127978503920972345",
                  "20715895 44 18337386028788472785",
                  "20775438 99 9509447855748681965",
                  "20982279 24 14925594882283264928",
                  "21033648 29 17170118037324568165",
                  "21302155 148 18334298690400984989",
                  "21307412 95 9295025522390323227",
                  "21401589 2 18260838111399953659",
                  "23559900 14 18195809561754542531",
                  "245318 6 17896057583580345549",
                  "270888 7 18411417310696815817",
                  "2748736 6 18411692192877998440",
                  "2838139 119 18200870798744807176",
                  "3459 39 18340753932037037656",
                  "34797466 226 14835250223102810875",
                  "376196 1 18412266129474145194",
                  "5104073 3 18113900450794687195",
                  "5219985 13 18411984680092509134",
                  "60123966 16 17981881952561915503",
                  "6034566 193 18336561511274656121",
                  "6058803 2 18270381799542484663",
                  "633830 44 18341331093984942215",
                  "636775 72 18053659467931394760",
                  "6371009 1 18191018104965430589",
                  "7808743 9 18338233885608659154",
                  "9849439 229 18409171012868040535",
                  "9896288 288 17971760119395662986",
                  "9981440 41 18335143128321748243"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48371, 10, -2 },
                  { 1701, 10, -2 },
                  { 473, 10, -2 },
                  { 115, 10, -2 },
                  { 201, 10, -2 },
                  { 178, 10, -2 },
                  { 6, 10, -2 },
                  { -2231, 10, -2 },
                  { 137, 10, -2 },
                  { -117, 10, -2 },
                  { -23, 10, -2 },
                  { 28, 10, -2 },
                  { -73, 10, -2 },
                  { -88, 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 { 1039154, 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 { 264, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              9,
              177,
              7,
              97,
              180,
              110,
              129,
              173,
              161,
              163,
              6,
              48,
              144,
              142,
              81,
              140,
              178,
              47,
              138,
              141,
              30,
              79,
              147,
              123,
              139,
              36,
              103,
              86,
              68,
              55,
              128,
              164,
              90,
              57,
              19,
              127,
              125,
              58,
              35,
              20,
              62,
              60,
              12,
              106,
              80,
              53,
              182,
              56,
              101,
              66,
              116,
              33,
              157,
              3,
              104,
              134,
              63,
              42,
              77,
              98,
              96,
              172,
              107,
              46,
              162,
              84,
              171,
              102,
              137,
              152,
              100,
              17,
              72,
              156,
              21,
              155,
              29,
              87,
              78,
              175,
              174,
              117,
              99,
              153,
              25,
              27,
              76,
              4,
              50,
              168,
              93,
              43,
              59,
              70,
              5,
              114,
              154,
              121,
              44,
              41,
              51,
              135,
              148,
              170,
              61,
              95,
              83,
              49,
              183,
              82,
              67,
              108,
              89,
              16,
              26,
              64,
              136,
              2,
              124,
              31,
              65,
              91,
              176,
              94,
              10,
              131,
              120,
              23,
              118,
              166,
              105,
              113,
              179,
              130,
              34,
              11,
              119,
              181,
              146,
              126,
              14,
              39,
              40,
              71,
              169,
              24,
              92,
              28,
              122,
              38,
              133,
              22,
              88,
              37,
              115,
              160,
              45,
              32,
              132,
              159,
              15,
              167,
              75,
              18,
              158,
              85,
              151,
              8,
              145,
              69,
              73,
              13,
              149,
              109,
              111,
              52,
              54,
              165,
              112,
              143,
              74,
              150
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.68",
          "10 0.41",
          "11 -0.15",
          "12 -0.15",
          "13 0.31",
          "15 -0.15",
          "16 0.41",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 -0.15",
          "21 0.16",
          "22 -0.15",
          "23 0.47",
          "24 0.37",
          "25 0.37",
          "29 0.4",
          "3 -0.84",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.4",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 0.42",
          "8 0.37",
          "9 -0.14"
        }
      },
      {
        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 { 6, 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 {
          "9",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 donor",
          "3 2 4 10 cation",
          "3 3 6 16 cation",
          "3 4 5 23 cation",
          "6 4 5 10 13 15 23 rings",
          "6 6 14 16 19 20 21 rings",
          "6 9 11 12 17 18 22 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}