PC-Compound ::= { id { id cid 67602789 }, 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 }, element { cl, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 22, 26, 25, 27, 8, 10, 13, 9, 11, 35, 13, 24, 17, 24, 9, 12, 28, 29, 30, 11, 31, 32, 33, 34, 15, 16, 14, 17, 18, 19, 36, 20, 37, 21, 22, 38, 23, 23, 39, 25, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48 }, 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, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 28, 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 }, conformers { { x { { 42455, 10, -4 }, { -3371, 10, -3 }, { -48702, 10, -4 }, { 9786, 10, -4 }, { 28297, 10, -4 }, { 6892, 10, -4 }, { -13498, 10, -4 }, { 23565, 10, -4 }, { 29539, 10, -4 }, { 7692, 10, -4 }, { 14158, 10, -4 }, { 24243, 10, -4 }, { 1729, 10, -4 }, { -10885, 10, -4 }, { 32121, 10, -4 }, { 16991, 10, -4 }, { -18352, 10, -4 }, { -16062, 10, -4 }, { 32749, 10, -4 }, { 17616, 10, -4 }, { -31027, 10, -4 }, { -28756, 10, -4 }, { 25498, 10, -4 }, { -1142, 10, -4 }, { -36245, 10, -4 }, { -25358, 10, -4 }, { -49593, 10, -4 }, { 29702, 10, -4 }, { 40174, 10, -4 }, { 24856, 10, -4 }, { -3005, 10, -4 }, { 1196, 10, -3 }, { 13277, 10, -4 }, { 8879, 10, -4 }, { 33103, 10, -4 }, { 3777, 10, -3 }, { 10758, 10, -4 }, { -9886, 10, -4 }, { 11956, 10, -4 }, { -37039, 10, -4 }, { 25884, 10, -4 }, { 2712, 10, -4 }, { -30885, 10, -4 }, { -2337, 10, -3 }, { -16168, 10, -4 }, { -60125, 10, -4 }, { -44073, 10, -4 }, { -45746, 10, -4 } }, y { { 37704, 10, -4 }, { -8134, 10, -4 }, { 8908, 10, -4 }, { -15007, 10, -4 }, { -3497, 10, -3 }, { -209, 10, -3 }, { 10252, 10, -4 }, { -11034, 10, -4 }, { -21165, 10, -4 }, { -29219, 10, -4 }, { -38223, 10, -4 }, { 2833, 10, -4 }, { -6414, 10, -4 }, { -287, 10, -3 }, { 12763, 10, -4 }, { 5583, 10, -4 }, { 5747, 10, -4 }, { -7518, 10, -4 }, { 25447, 10, -4 }, { 18266, 10, -4 }, { 9517, 10, -4 }, { -3589, 10, -4 }, { 28198, 10, -4 }, { 609, 10, -3 }, { 4938, 10, -4 }, { -16844, 10, -4 }, { 20829, 10, -4 }, { -11207, 10, -4 }, { -18957, 10, -4 }, { -2047, 10, -3 }, { -31609, 10, -4 }, { -31373, 10, -4 }, { -48683, 10, -4 }, { -37359, 10, -4 }, { -35897, 10, -4 }, { 10623, 10, -4 }, { -1984, 10, -4 }, { -14125, 10, -4 }, { 20412, 10, -4 }, { 16183, 10, -4 }, { 38035, 10, -4 }, { 9758, 10, -4 }, { -19471, 10, -4 }, { -26211, 10, -4 }, { -1183, 10, -3 }, { 22623, 10, -4 }, { 19727, 10, -4 }, { 29384, 10, -4 } }, z { { 2503, 10, -4 }, { -19901, 10, -4 }, { -3861, 10, -4 }, { 5296, 10, -4 }, { -3749, 10, -4 }, { 24632, 10, -4 }, { 28177, 10, -4 }, { 1569, 10, -4 }, { -8435, 10, -4 }, { 8517, 10, -4 }, { -1958, 10, -4 }, { -4735, 10, -4 }, { 12974, 10, -4 }, { 8274, 10, -4 }, { 1085, 10, -4 }, { -16329, 10, -4 }, { 16476, 10, -4 }, { -394, 10, -3 }, { -4688, 10, -4 }, { -22102, 10, -4 }, { 12105, 10, -4 }, { -8062, 10, -4 }, { -16283, 10, -4 }, { 31619, 10, -4 }, { -28, 10, -4 }, { -27513, 10, -4 }, { -11642, 10, -4 }, { 10686, 10, -4 }, { -9991, 10, -4 }, { -18332, 10, -4 }, { 9003, 10, -4 }, { 18404, 10, -4 }, { 1177, 10, -4 }, { -11538, 10, -4 }, { 5201, 10, -4 }, { 10128, 10, -4 }, { -21008, 10, -4 }, { -991, 10, -3 }, { -31119, 10, -4 }, { 18271, 10, -4 }, { -2089, 10, -3 }, { 41054, 10, -4 }, { -36594, 10, -4 }, { -22192, 10, -4 }, { -30737, 10, -4 }, { -13969, 10, -4 }, { -2103, 10, -3 }, { -6001, 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 "0407896500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 110299, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50925, 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 16819468583052337244", "10764073 3 13556190514836913344", "11221954 11 17313964041607621629", "11421498 54 17840846783886109935", "11582403 64 17171489359340086660", "11640471 11 18272381883441955212", "11725454 13 17168972542769339011", "121448 382 17912932965510545892", "12156800 1 16462154993373216132", "12160290 23 17256845663086880274", "12166972 35 17985538958369039575", "12633257 1 15574992939491495493", "12788726 201 16773248309723879753", "13134695 92 18046646520358890574", "13761468 95 16670553008619786732", "14115302 16 17917139490882483599", "16752209 62 17058078901617908435", "17492 54 15840423898891856800", "17980427 23 18120056620782937706", "1813 80 17909277875227824030", "18981168 100 17828523397801042736", "19319366 153 18272082846756207559", "19765921 60 18201168761678954778", "19930381 70 18188783854467328549", "21304303 282 17910375510159905430", "21475661 188 17385722470184155445", "22907989 373 17403759125113665500", "238 59 18189638114629754210", "25222932 49 16627390494496978559", "266924 78 18193870121742017971", "350125 39 17760411977066193882", "4409770 3 17478047619991941642", "469060 322 17542811027562387107", "474 4 18408887347410341290", "495365 180 18261402151848001060", "5895379 119 17252526467537577013", "9981440 41 18194680604088506640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52585, 10, -2 }, { 76, 10, -1 }, { 4, 10, 0 }, { 265, 10, -2 }, { 476, 10, -2 }, { 184, 10, -2 }, { 91, 10, -2 }, { -638, 10, -2 }, { -317, 10, -2 }, { -498, 10, -2 }, { -101, 10, -2 }, { 14, 10, -1 }, { -46, 10, -2 }, { -65, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1137451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2891, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 32, 46, 65, 23, 41, 59, 53, 17, 5, 44, 66, 39, 15, 33, 25, 40, 57, 3, 60, 68, 18, 20, 12, 58, 24, 43, 13, 34, 52, 48, 69, 19, 70, 26, 50, 9, 28, 49, 56, 16, 27, 54, 7, 8, 38, 4, 61, 62, 14, 6, 45, 47, 42, 55, 64, 51, 29, 30, 67, 1, 35, 21, 36, 31, 63, 10, 37, 22, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "34", "1 -0.18", "10 0.37", "11 0.27", "12 -0.14", "13 0.41", "15 -0.15", "16 -0.15", "17 0.31", "18 -0.15", "19 0.18", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.47", "25 0.08", "26 0.28", "27 0.28", "3 -0.36", "35 0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.9", "6 -0.62", "7 -0.62", "8 0.51", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "3 4 6 13 cation", "3 6 7 24 cation", "6 12 15 16 19 20 23 rings", "6 14 17 18 21 22 25 rings", "6 4 5 8 9 10 11 rings", "6 6 7 13 14 17 24 rings" } } }, count { heavy-atom 27, 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 } }