PC-Compounds ::= { { id { id cid 92301 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 2, 22, 3, 4, 12, 6, 13, 14, 5, 15, 7, 8, 9, 10, 16, 17, 18, 19, 20, 21, 11, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 12, 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 }, conformers { { x { { 1705, 10, -4 }, { -2073, 10, -4 }, { 7269, 10, -4 }, { -16339, 10, -4 }, { -25732, 10, -4 }, { 21714, 10, -4 }, { -39856, 10, -4 }, { -22459, 10, -4 }, { 26334, 10, -4 }, { 30274, 10, -4 }, { 19164, 10, -4 }, { -889, 10, -4 }, { 6837, 10, -4 }, { 3774, 10, -4 }, { -19218, 10, -4 }, { -46939, 10, -4 }, { -41855, 10, -4 }, { -41748, 10, -4 }, { -24202, 10, -4 }, { -12202, 10, -4 }, { -28999, 10, -4 }, { -4084, 10, -4 }, { 36752, 10, -4 }, { 27095, 10, -4 }, { 40643, 10, -4 }, { 23825, 10, -4 }, { 8756, 10, -4 } }, y { { -19413, 10, -4 }, { -6778, 10, -4 }, { -3651, 10, -4 }, { -7818, 10, -4 }, { 1834, 10, -4 }, { -1718, 10, -4 }, { 172, 10, -4 }, { 157, 10, -2 }, { 11248, 10, -4 }, { -12082, 10, -4 }, { 22508, 10, -4 }, { 541, 10, -4 }, { -11998, 10, -4 }, { 5104, 10, -4 }, { -17577, 10, -4 }, { 235, 10, -3 }, { 6948, 10, -4 }, { -10048, 10, -4 }, { 2295, 10, -3 }, { 17124, 10, -4 }, { 18306, 10, -4 }, { -21134, 10, -4 }, { 11784, 10, -4 }, { -2189, 10, -3 }, { -11104, 10, -4 }, { 31554, 10, -4 }, { 23186, 10, -4 } }, z { { 9679, 10, -4 }, { 4141, 10, -4 }, { -7667, 10, -4 }, { -567, 10, -4 }, { -714, 10, -4 }, { -3426, 10, -4 }, { -5557, 10, -4 }, { 4166, 10, -4 }, { 1368, 10, -4 }, { -3792, 10, -4 }, { 2369, 10, -4 }, { 12174, 10, -4 }, { -14822, 10, -4 }, { -13279, 10, -4 }, { -4475, 10, -4 }, { 25, 10, -2 }, { -13919, 10, -4 }, { -9004, 10, -4 }, { -3862, 10, -4 }, { 7542, 10, -4 }, { 1256, 10, -3 }, { 17305, 10, -4 }, { 4496, 10, -4 }, { -7189, 10, -4 }, { -727, 10, -4 }, { 6148, 10, -4 }, { -51, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001688D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 157282, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "12162725 195 18273216387055648949", "12932764 1 18268727149793830014", "13380535 76 18339077224128180520", "13618510 140 18338238292166327740", "13922767 16 18335976506616398092", "14250199 8 18341896307259079381", "14325111 11 18409449206447402647", "14390081 3 18409448085561126141", "15775835 57 18263090924446287325", "17802600 8 18410005507686227605", "18186145 218 18411141329109649927", "19973954 147 18340775934864233832", "20201158 50 18342459274371166752", "20606313 2 18341891900495974572", "20653085 51 18271822193521542843", "21028194 46 18113340803781554223", "21947302 44 18341613762925072184", "22096605 113 18129094692120196361", "230 275 18409163333376812168", "23402539 116 18130496453739794623", "23402655 69 18272649034982522981", "3248919 1 17131844161277220007", "5084963 1 18273496753835734944", "57812782 119 18411980252033694943", "7832392 63 17983582896781169305", "81228 2 17462581815899286403", "93112 12 18343023302192626598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22051, 10, -2 }, { 577, 10, -2 }, { 193, 10, -2 }, { 82, 10, -2 }, { 295, 10, -2 }, { 72, 10, -2 }, { -2, 10, -2 }, { 77, 10, -2 }, { 94, 10, -2 }, { -107, 10, -2 }, { -4, 10, -1 }, { 4, 10, -2 }, { -16, 10, -2 }, { 9, 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 { 414448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 138, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 27, 18, 30, 31, 49, 21, 5, 37, 51, 52, 12, 43, 35, 13, 45, 14, 36, 44, 34, 24, 6, 8, 40, 50, 39, 10, 48, 16, 46, 15, 11, 4, 7, 17, 33, 42, 28, 22, 9, 23, 20, 26, 25, 29, 41, 32, 2, 3, 38, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "10 -0.3", "11 -0.3", "15 0.15", "2 0.42", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.14", "4 -0.29", "5 -0.28", "6 -0.14", "7 0.14", "8 0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 10 hydrophobe", "1 11 hydrophobe", "3 5 7 8 hydrophobe" } } }, count { heavy-atom 11, 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 1 } } }