PC-Compounds ::= {
  {
    id {
      id cid 70766949
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        9,
        35,
        10,
        39,
        22,
        24,
        23,
        25,
        12,
        13,
        16,
        16,
        17,
        16,
        18,
        18,
        42,
        43,
        10,
        11,
        14,
        12,
        26,
        13,
        27,
        28,
        29,
        30,
        31,
        32,
        15,
        33,
        34,
        36,
        37,
        38,
        19,
        20,
        19,
        21,
        22,
        40,
        23,
        41,
        23,
        44,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 11,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 9,
        bottom 12,
        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,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 50886, 10, -4 },
              { 36304, 10, -4 },
              { -46229, 10, -4 },
              { -56884, 10, -4 },
              { 19461, 10, -4 },
              { -2125, 10, -4 },
              { 1502, 10, -4 },
              { -16696, 10, -4 },
              { 4814, 10, -3 },
              { 38111, 10, -4 },
              { 42063, 10, -4 },
              { 24474, 10, -4 },
              { 28483, 10, -4 },
              { 61433, 10, -4 },
              { 67664, 10, -4 },
              { 5617, 10, -4 },
              { -15428, 10, -4 },
              { -11868, 10, -4 },
              { -20947, 10, -4 },
              { -24202, 10, -4 },
              { -34873, 10, -4 },
              { -38063, 10, -4 },
              { -43407, 10, -4 },
              { -50065, 10, -4 },
              { -63352, 10, -4 },
              { 41795, 10, -4 },
              { 40838, 10, -4 },
              { 48769, 10, -4 },
              { 17667, 10, -4 },
              { 25261, 10, -4 },
              { 29666, 10, -4 },
              { 24506, 10, -4 },
              { 60151, 10, -4 },
              { 68486, 10, -4 },
              { 57034, 10, -4 },
              { 68621, 10, -4 },
              { 77746, 10, -4 },
              { 62035, 10, -4 },
              { 30235, 10, -4 },
              { -20195, 10, -4 },
              { -39323, 10, -4 },
              { -25077, 10, -4 },
              { -9604, 10, -4 },
              { -56598, 10, -4 },
              { -55572, 10, -4 },
              { -41263, 10, -4 },
              { -59508, 10, -4 },
              { -61945, 10, -4 },
              { -74052, 10, -4 }
            },
            y {
              { 2001, 10, -4 },
              { -15994, 10, -4 },
              { -22829, 10, -4 },
              { 2777, 10, -4 },
              { 403, 10, -3 },
              { -49, 10, -2 },
              { 18877, 10, -4 },
              { 33758, 10, -4 },
              { -581, 10, -4 },
              { -1221, 10, -3 },
              { 12138, 10, -4 },
              { -8614, 10, -4 },
              { 15559, 10, -4 },
              { -386, 10, -3 },
              { -16387, 10, -4 },
              { 6122, 10, -4 },
              { -2961, 10, -4 },
              { 20461, 10, -4 },
              { 9927, 10, -4 },
              { -13758, 10, -4 },
              { 11836, 10, -4 },
              { -11943, 10, -4 },
              { 866, 10, -4 },
              { -28803, 10, -4 },
              { 4488, 10, -4 },
              { -20972, 10, -4 },
              { 10885, 10, -4 },
              { 20687, 10, -4 },
              { -16953, 10, -4 },
              { -762, 10, -3 },
              { 18714, 10, -4 },
              { 24114, 10, -4 },
              { -5083, 10, -4 },
              { 4418, 10, -4 },
              { 9518, 10, -4 },
              { -159, 10, -2 },
              { -17688, 10, -4 },
              { -25389, 10, -4 },
              { -23588, 10, -4 },
              { -23863, 10, -4 },
              { 21721, 10, -4 },
              { 36187, 10, -4 },
              { 40964, 10, -4 },
              { -37296, 10, -4 },
              { -21651, 10, -4 },
              { -32449, 10, -4 },
              { 13377, 10, -4 },
              { -4362, 10, -4 },
              { 5837, 10, -4 }
            },
            z {
              { 14574, 10, -4 },
              { -13874, 10, -4 },
              { -1226, 10, -4 },
              { 426, 10, -4 },
              { 183, 10, -4 },
              { -272, 10, -4 },
              { 121, 10, -3 },
              { 2223, 10, -4 },
              { 768, 10, -4 },
              { -234, 10, -4 },
              { -5311, 10, -4 },
              { 58, 10, -2 },
              { 871, 10, -4 },
              { -6087, 10, -4 },
              { -276, 10, -4 },
              { 39, 10, -3 },
              { -96, 10, -4 },
              { 1363, 10, -4 },
              { 737, 10, -4 },
              { -74, 10, -3 },
              { 914, 10, -4 },
              { -569, 10, -4 },
              { 259, 10, -4 },
              { 11144, 10, -4 },
              { -12176, 10, -4 },
              { 5223, 10, -4 },
              { -16148, 10, -4 },
              { -3784, 10, -4 },
              { 373, 10, -3 },
              { 16696, 10, -4 },
              { 11309, 10, -4 },
              { -4726, 10, -4 },
              { -16905, 10, -4 },
              { -4609, 10, -4 },
              { 15085, 10, -4 },
              { 10613, 10, -4 },
              { -4367, 10, -4 },
              { -2909, 10, -4 },
              { -14049, 10, -4 },
              { -1401, 10, -4 },
              { 1648, 10, -4 },
              { -2907, 10, -4 },
              { 293, 10, -3 },
              { 8965, 10, -4 },
              { 17335, 10, -4 },
              { 16534, 10, -4 },
              { -17279, 10, -4 },
              { -18462, 10, -4 },
              { -10378, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0437D16500000001"
              },
              {
                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 { 1100609, 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 { 60932, 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 {
                  "10 15 18130492103760791882",
                  "10411042 1 18266461091543270795",
                  "10595046 47 18334862710607871212",
                  "10622 236 16837681065934755063",
                  "10835480 77 18337665429502428741",
                  "10906281 52 18271537399321368685",
                  "11045515 52 18040433300214838517",
                  "11315181 36 18412548716720005624",
                  "11524674 6 16558747910070024607",
                  "11796584 16 18334009501889688603",
                  "11963148 33 18411696600148161694",
                  "12107183 9 17543627535531668600",
                  "12166972 35 17603589655481845052",
                  "12236239 1 18040155128188498342",
                  "12516196 113 18201715167703285817",
                  "12760667 363 18272650125951519797",
                  "12788726 201 18335415704231417873",
                  "13288520 33 18411983555064083525",
                  "13402501 40 18343304764464043110",
                  "13540713 4 18119235415342825601",
                  "13782708 43 17632858603637405206",
                  "13862211 1 18342736330074313421",
                  "14251752 14 17676479510701439741",
                  "14790565 3 17476082328767591033",
                  "15183329 4 18260542299864580421",
                  "15196674 1 18337954596717496009",
                  "15927050 60 17477770551319562452",
                  "16087824 20 18265614278912814693",
                  "17349148 13 17676207974685350864",
                  "17492 89 18339362964129436906",
                  "17844677 252 18262244416578154197",
                  "17857418 61 18411980252186636694",
                  "1813 80 17821728359843309100",
                  "18681886 176 18409729595615084472",
                  "18927931 339 18342181063817436847",
                  "20374829 77 18408882953664078755",
                  "21033648 29 17059475350020096256",
                  "21236236 1 18200313217601278481",
                  "21267235 1 18409737261176867251",
                  "22950370 63 18338241569378764297",
                  "2297311 6 18342746199814304940",
                  "23402539 116 18413102883728992271",
                  "23522609 53 18049759383379478649",
                  "23557571 272 18201160945213340564",
                  "23559900 14 18339355374436766065",
                  "239999 70 18343023294457214654",
                  "3004659 81 18187362147119542428",
                  "335352 9 18410290312243631853",
                  "350125 39 18412263939483455076",
                  "3545911 37 18412262809595378204",
                  "4073 2 18113904896122722586",
                  "4214541 1 18339644443115901488",
                  "4325135 7 18407762534863564868",
                  "465052 167 18343027726620825710",
                  "5104073 3 18342177799215154400",
                  "5283173 99 18261103029241360373",
                  "542803 24 14129058114553388436",
                  "59755656 215 18337107873885168718",
                  "59755656 520 16732702748839389243",
                  "67856867 119 18261958565262436500",
                  "7495541 125 17917990603303380128",
                  "9709674 26 18410018749334203642"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47109, 10, -2 },
                  { 1585, 10, -2 },
                  { 256, 10, -2 },
                  { 88, 10, -2 },
                  { 628, 10, -2 },
                  { 23, 10, -2 },
                  { -3, 10, -2 },
                  { -712, 10, -2 },
                  { -164, 10, -2 },
                  { -225, 10, -2 },
                  { 39, 10, -2 },
                  { 1, 10, -1 },
                  { -18, 10, -2 },
                  { 86, 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 { 1008429, 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 { 2603, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              25,
              26,
              10,
              28,
              27,
              30,
              16,
              12,
              24,
              17,
              20,
              23,
              11,
              14,
              13,
              8,
              15,
              22,
              19,
              7,
              21,
              3,
              2,
              4,
              5,
              29,
              9,
              18,
              6
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.68",
          "10 0.28",
          "12 0.37",
          "13 0.37",
          "16 0.72",
          "17 0.31",
          "18 0.41",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 0.08",
          "24 0.28",
          "25 0.28",
          "3 -0.36",
          "35 0.4",
          "39 0.4",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.4",
          "43 0.4",
          "5 -0.84",
          "6 -0.62",
          "7 -0.62",
          "8 -0.9",
          "9 0.28"
        }
      },
      {
        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 { 52, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 8 donor",
          "4 5 6 7 16 cation",
          "6 17 19 20 21 22 23 rings",
          "6 5 9 10 11 12 13 rings",
          "6 6 7 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}