PC-Compounds ::= {
  {
    id {
      id cid 46360718
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        16,
        25,
        31,
        32,
        14,
        15,
        16,
        17,
        18,
        20,
        20,
        23,
        25,
        26,
        58,
        10,
        11,
        16,
        34,
        12,
        13,
        19,
        35,
        17,
        36,
        37,
        18,
        38,
        39,
        14,
        40,
        41,
        15,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        21,
        22,
        55,
        24,
        25,
        24,
        56,
        57,
        27,
        28,
        29,
        59,
        30,
        60,
        31,
        61,
        31,
        62,
        33,
        63,
        64,
        65,
        66,
        67
      },
      order {
        double,
        double,
        single,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { -48142, 10, -4 },
              { 43227, 10, -4 },
              { 75382, 10, -4 },
              { -58905, 10, -4 },
              { -15298, 10, -4 },
              { -4075, 10, -4 },
              { 32955, 10, -4 },
              { -40566, 10, -4 },
              { -69795, 10, -4 },
              { -36586, 10, -4 },
              { -28101, 10, -4 },
              { -59975, 10, -4 },
              { -67561, 10, -4 },
              { -60763, 10, -4 },
              { -68211, 10, -4 },
              { -49506, 10, -4 },
              { -2684, 10, -3 },
              { -18312, 10, -4 },
              { -68387, 10, -4 },
              { -3381, 10, -4 },
              { 8481, 10, -4 },
              { 20399, 10, -4 },
              { 7712, 10, -4 },
              { 20094, 10, -4 },
              { 33133, 10, -4 },
              { 43748, 10, -4 },
              { 56579, 10, -4 },
              { 41549, 10, -4 },
              { 67209, 10, -4 },
              { 52178, 10, -4 },
              { 65008, 10, -4 },
              { 72341, 10, -4 },
              { 8441, 10, -3 },
              { -45844, 10, -4 },
              { -8002, 10, -3 },
              { -45475, 10, -4 },
              { -31796, 10, -4 },
              { -23074, 10, -4 },
              { -30796, 10, -4 },
              { -62122, 10, -4 },
              { -49737, 10, -4 },
              { -57742, 10, -4 },
              { -75089, 10, -4 },
              { -53437, 10, -4 },
              { -70626, 10, -4 },
              { -66066, 10, -4 },
              { -78274, 10, -4 },
              { -31882, 10, -4 },
              { -23621, 10, -4 },
              { -9292, 10, -4 },
              { -22613, 10, -4 },
              { -75584, 10, -4 },
              { -70255, 10, -4 },
              { -58337, 10, -4 },
              { 8246, 10, -4 },
              { 6926, 10, -4 },
              { 29142, 10, -4 },
              { 24193, 10, -4 },
              { 59072, 10, -4 },
              { 3161, 10, -3 },
              { 77187, 10, -4 },
              { 50087, 10, -4 },
              { 69878, 10, -4 },
              { 63973, 10, -4 },
              { 82464, 10, -4 },
              { 87081, 10, -4 },
              { 93115, 10, -4 }
            },
            y {
              { 2389, 10, -4 },
              { -27937, 10, -4 },
              { 28526, 10, -4 },
              { 8781, 10, -4 },
              { -21243, 10, -4 },
              { -41295, 10, -4 },
              { -745, 10, -3 },
              { -7764, 10, -4 },
              { 31634, 10, -4 },
              { -19684, 10, -4 },
              { -224, 10, -4 },
              { 21893, 10, -4 },
              { 31824, 10, -4 },
              { 8002, 10, -4 },
              { 17737, 10, -4 },
              { 1553, 10, -4 },
              { -28873, 10, -4 },
              { -945, 10, -3 },
              { 45656, 10, -4 },
              { -28266, 10, -4 },
              { -21296, 10, -4 },
              { -28139, 10, -4 },
              { -47617, 10, -4 },
              { -41553, 10, -4 },
              { -21303, 10, -4 },
              { 1707, 10, -4 },
              { -2829, 10, -4 },
              { 15256, 10, -4 },
              { 6182, 10, -4 },
              { 24268, 10, -4 },
              { 19731, 10, -4 },
              { 41903, 10, -4 },
              { 47879, 10, -4 },
              { -12109, 10, -4 },
              { 28143, 10, -4 },
              { -2537, 10, -3 },
              { -16258, 10, -4 },
              { 4243, 10, -4 },
              { 8104, 10, -4 },
              { 21164, 10, -4 },
              { 25728, 10, -4 },
              { 36198, 10, -4 },
              { 38151, 10, -4 },
              { 1718, 10, -4 },
              { 355, 10, -3 },
              { 18098, 10, -4 },
              { 13547, 10, -4 },
              { -33819, 10, -4 },
              { -36678, 10, -4 },
              { -3692, 10, -4 },
              { -12709, 10, -4 },
              { 52521, 10, -4 },
              { 45545, 10, -4 },
              { 49685, 10, -4 },
              { -10995, 10, -4 },
              { -58059, 10, -4 },
              { -4726, 10, -3 },
              { -3117, 10, -4 },
              { -13143, 10, -4 },
              { 18912, 10, -4 },
              { 2605, 10, -4 },
              { 3468, 10, -3 },
              { 47793, 10, -4 },
              { 42279, 10, -4 },
              { 58198, 10, -4 },
              { 42014, 10, -4 },
              { 4775, 10, -3 }
            },
            z {
              { -24069, 10, -4 },
              { -225, 10, -3 },
              { 467, 10, -4 },
              { -4499, 10, -4 },
              { -422, 10, -4 },
              { 5284, 10, -4 },
              { 2787, 10, -4 },
              { -4048, 10, -4 },
              { 9665, 10, -4 },
              { -12719, 10, -4 },
              { 52, 10, -3 },
              { 16351, 10, -4 },
              { -5533, 10, -4 },
              { 10038, 10, -4 },
              { -11387, 10, -4 },
              { -11835, 10, -4 },
              { -5381, 10, -4 },
              { 7773, 10, -4 },
              { 15541, 10, -4 },
              { 1748, 10, -4 },
              { 102, 10, -4 },
              { 2223, 10, -4 },
              { 726, 10, -3 },
              { 5872, 10, -4 },
              { 631, 10, -4 },
              { 2199, 10, -4 },
              { -866, 10, -4 },
              { 468, 10, -3 },
              { -1446, 10, -4 },
              { 41, 10, -2 },
              { 1038, 10, -4 },
              { -3455, 10, -4 },
              { -10369, 10, -4 },
              { 4471, 10, -4 },
              { 11626, 10, -4 },
              { -15714, 10, -4 },
              { -21991, 10, -4 },
              { -8167, 10, -4 },
              { 7118, 10, -4 },
              { 27076, 10, -4 },
              { 15359, 10, -4 },
              { -7759, 10, -4 },
              { -10375, 10, -4 },
              { 15059, 10, -4 },
              { 11806, 10, -4 },
              { -22113, 10, -4 },
              { -10201, 10, -4 },
              { 3015, 10, -4 },
              { -12391, 10, -4 },
              { 10132, 10, -4 },
              { 17327, 10, -4 },
              { 10959, 10, -4 },
              { 2633, 10, -3 },
              { 13886, 10, -4 },
              { -3296, 10, -4 },
              { 10102, 10, -4 },
              { 7671, 10, -4 },
              { 5563, 10, -4 },
              { -2909, 10, -4 },
              { 7135, 10, -4 },
              { -3838, 10, -4 },
              { 6369, 10, -4 },
              { 5449, 10, -4 },
              { -10543, 10, -4 },
              { -13426, 10, -4 },
              { -19223, 10, -4 },
              { -3727, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C3688E00000001"
              },
              {
                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 { 1056486, 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 { 45672, 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 {
                  "10675989 125 18337953381690417274",
                  "11135609 201 18335702784394027483",
                  "11479125 193 18410014295574431409",
                  "1200032 147 18260551091436107330",
                  "12013929 29 18411699911651517868",
                  "12061779 8 17272877332999606057",
                  "12124843 1 18060140989923166212",
                  "12677640 9 18193558002779999999",
                  "13248334 5 18193835938657381114",
                  "1361 87 13326560921495377599",
                  "13944108 23 18269837523963356592",
                  "14201967 108 8718826500509347393",
                  "14251764 75 18411420579262023035",
                  "14394314 77 18340772538231743041",
                  "14790565 3 18126283044147626619",
                  "14931854 50 17917719024021198152",
                  "15064981 113 17274835670682524900",
                  "15131766 46 18337659829518624741",
                  "15198563 99 17481696872914781974",
                  "15276724 80 18121495761735696525",
                  "15400415 2 18336539508347070324",
                  "15439362 3 18410293610578658958",
                  "15448158 71 18190186857174485646",
                  "15685185 35 18339928228690312513",
                  "15803439 3 16916790742652567870",
                  "15840311 113 18194969544166945749",
                  "15980000 95 17761770664364737602",
                  "16728433 281 18191593163012726372",
                  "17899979 129 18271529702239178478",
                  "19053607 189 18341602781268618952",
                  "19304671 126 18059864930694363924",
                  "19309040 13 18273213097074265094",
                  "19438510 23 18186518804241887259",
                  "20691028 202 18410292518791048856",
                  "21033648 29 18113340838416138414",
                  "21298829 104 18410573980930837300",
                  "21585482 111 18263926544778339533",
                  "21682296 61 10015577329295579279",
                  "21792938 79 17899959566919464541",
                  "22122407 14 18124605185071640083",
                  "23522609 53 17845375437033111353",
                  "23569914 152 10706755756701945187",
                  "2748736 6 18411127043837387946",
                  "2835820 40 18268711619625462025",
                  "393628 194 18335980990541936412",
                  "4169191 19 18410570648690349813",
                  "4366758 26 18269843021253509697",
                  "44555599 121 18127969711821450649",
                  "4516262 110 18336819824162737285",
                  "5104073 3 18040431071116431427",
                  "57724786 102 18196367023193186831",
                  "5951187 136 18128543669286162726",
                  "6036956 94 17912369732755104489",
                  "6058803 2 18196627676116465799",
                  "636775 72 18050563247439852688",
                  "636783 225 18335703776616518325",
                  "636783 54 18130232549533418905",
                  "636783 97 18342746238201174760",
                  "6673363 416 17981887750514700111",
                  "6697151 62 16887480782055763723",
                  "7970288 3 9727640509546843294"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64159, 10, -2 },
                  { 2522, 10, -2 },
                  { 733, 10, -2 },
                  { 124, 10, -2 },
                  { 927, 10, -2 },
                  { 75, 10, -2 },
                  { -24, 10, -2 },
                  { 4517, 10, -2 },
                  { -17, 10, -1 },
                  { 535, 10, -2 },
                  { 121, 10, -2 },
                  { -25, 10, -1 },
                  { 63, 10, -2 },
                  { -392, 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 { 1355763, 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 { 3562, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              22,
              123,
              11,
              131,
              91,
              138,
              151,
              129,
              118,
              99,
              143,
              122,
              17,
              71,
              140,
              60,
              92,
              74,
              55,
              23,
              136,
              10,
              37,
              57,
              163,
              102,
              154,
              148,
              90,
              101,
              119,
              54,
              86,
              145,
              16,
              128,
              124,
              89,
              40,
              49,
              18,
              64,
              155,
              137,
              7,
              52,
              146,
              81,
              56,
              157,
              70,
              26,
              156,
              79,
              33,
              161,
              27,
              78,
              46,
              48,
              4,
              69,
              32,
              73,
              125,
              14,
              35,
              39,
              147,
              94,
              158,
              61,
              47,
              159,
              133,
              162,
              19,
              107,
              75,
              152,
              95,
              110,
              65,
              93,
              76,
              28,
              113,
              97,
              149,
              51,
              43,
              34,
              96,
              134,
              98,
              116,
              63,
              41,
              45,
              25,
              126,
              36,
              108,
              5,
              44,
              132,
              12,
              104,
              109,
              112,
              114,
              141,
              24,
              6,
              50,
              29,
              84,
              115,
              59,
              88,
              164,
              160,
              67,
              135,
              77,
              72,
              87,
              121,
              106,
              80,
              139,
              82,
              85,
              13,
              120,
              117,
              8,
              127,
              83,
              150,
              21,
              3,
              144,
              103,
              105,
              130,
              111,
              30,
              165,
              20,
              9,
              142,
              42,
              31,
              62,
              53,
              2,
              58,
              38,
              68,
              15,
              66,
              153,
              100
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.57",
          "14 0.3",
          "15 0.3",
          "16 0.57",
          "17 0.37",
          "18 0.37",
          "2 -0.57",
          "20 0.41",
          "21 -0.15",
          "22 0.09",
          "23 0.16",
          "24 -0.15",
          "25 0.54",
          "26 0.12",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.08",
          "32 0.28",
          "4 -0.66",
          "5 -0.84",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.37",
          "59 0.15",
          "6 -0.62",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.55",
          "8 0.06"
        }
      },
      {
        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 { 104, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 7 donor",
          "3 5 6 20 cation",
          "6 26 27 28 29 30 31 rings",
          "6 4 9 12 13 14 15 rings",
          "6 5 8 10 11 17 18 rings",
          "6 6 20 21 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 2
    }
  }
}