PC-Compounds ::= { { id { id cid 70616896 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 36, 14, 15, 37, 15, 6, 7, 11, 12, 8, 21, 22, 9, 23, 24, 10, 14, 25, 10, 26, 27, 28, 29, 13, 30, 31, 15, 32, 33, 16, 17, 18, 34, 19, 35, 20, 38, 20, 39, 40 }, order { 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, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 12, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 14, below 25, 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 }, conformers { { x { { 9135, 10, -4 }, { 29736, 10, -4 }, { 1035, 10, -3 }, { 19003, 10, -4 }, { 4199, 10, -4 }, { 774, 10, -3 }, { 16765, 10, -4 }, { 14845, 10, -4 }, { 23878, 10, -4 }, { 27214, 10, -4 }, { -7099, 10, -4 }, { -826, 10, -4 }, { -19351, 10, -4 }, { 18982, 10, -4 }, { 10604, 10, -4 }, { -21032, 10, -4 }, { -29073, 10, -4 }, { -32437, 10, -4 }, { -40476, 10, -4 }, { -42158, 10, -4 }, { -781, 10, -4 }, { 14655, 10, -4 }, { 14108, 10, -4 }, { 24377, 10, -4 }, { 8241, 10, -4 }, { 33115, 10, -4 }, { 1767, 10, -3 }, { 31746, 10, -4 }, { 34872, 10, -4 }, { -4021, 10, -4 }, { -9619, 10, -4 }, { -6481, 10, -4 }, { -7378, 10, -4 }, { -13765, 10, -4 }, { -28068, 10, -4 }, { 11653, 10, -4 }, { 17704, 10, -4 }, { -33778, 10, -4 }, { -48071, 10, -4 }, { -5105, 10, -3 } }, y { { -34702, 10, -4 }, { -25913, 10, -4 }, { 40409, 10, -4 }, { 2294, 10, -3 }, { 842, 10, -3 }, { -3552, 10, -4 }, { 13021, 10, -4 }, { -14925, 10, -4 }, { 1665, 10, -4 }, { -99, 10, -2 }, { 4632, 10, -4 }, { 2006, 10, -3 }, { 15, 10, -3 }, { -25519, 10, -4 }, { 27473, 10, -4 }, { -13323, 10, -4 }, { 9454, 10, -4 }, { -17492, 10, -4 }, { 5287, 10, -4 }, { -8187, 10, -4 }, { -7294, 10, -4 }, { -153, 10, -4 }, { 20857, 10, -4 }, { 17341, 10, -4 }, { -19555, 10, -4 }, { 5472, 10, -4 }, { -1953, 10, -4 }, { -18075, 10, -4 }, { -6532, 10, -4 }, { -3295, 10, -4 }, { 13154, 10, -4 }, { 27239, 10, -4 }, { 16808, 10, -4 }, { -20801, 10, -4 }, { 19958, 10, -4 }, { -41734, 10, -4 }, { 45621, 10, -4 }, { -27992, 10, -4 }, { 12522, 10, -4 }, { -11435, 10, -4 } }, z { { 8106, 10, -4 }, { 12341, 10, -4 }, { 5971, 10, -4 }, { 1772, 10, -3 }, { -492, 10, -3 }, { 42, 10, -2 }, { -12656, 10, -4 }, { -3211, 10, -4 }, { -2001, 10, -3 }, { -10646, 10, -4 }, { -14691, 10, -4 }, { 3829, 10, -4 }, { -7312, 10, -4 }, { 6551, 10, -4 }, { 10091, 10, -4 }, { -4115, 10, -4 }, { -3643, 10, -4 }, { 2751, 10, -4 }, { 3224, 10, -4 }, { 6421, 10, -4 }, { 9948, 10, -4 }, { 12024, 10, -4 }, { -19866, 10, -4 }, { -6087, 10, -4 }, { -10622, 10, -4 }, { -24529, 10, -4 }, { -28284, 10, -4 }, { -1639, 10, -3 }, { -3533, 10, -4 }, { -2161, 10, -3 }, { -21153, 10, -4 }, { -2249, 10, -4 }, { 11989, 10, -4 }, { -7102, 10, -4 }, { -6219, 10, -4 }, { 14465, 10, -4 }, { 984, 10, -3 }, { 5183, 10, -4 }, { 6036, 10, -4 }, { 11744, 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 "0435874000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 551868, 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 { 4071, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18189911970735466955", "11578080 2 18115292380960364108", "12035758 1 18051700137898662688", "12506688 2 18263362495170436595", "12553582 1 18269557139576140079", "12716301 132 17470175116462544576", "12788726 201 17766003796134621532", "13140716 1 18049162473308843915", "133893 2 17770463655831056012", "13533116 47 18408608085265461019", "14022347 108 17912950299850963901", "14178342 30 18046905159078819419", "14223421 5 18268151053493777959", "14251745 187 17971772200431024007", "14787075 74 18339084903730068846", "14817 1 17409929124754340388", "15375462 189 18262814985782615495", "15490181 8 17548973811536814956", "16945 1 18114466651874333893", "19049666 15 18336537245015525277", "19078846 21 18200323100088508801", "20369508 70 18413102858212272695", "21452121 199 17749659702011668190", "21524375 3 17482537994729380913", "21731228 192 17694770122927106577", "2255824 54 18263372541151475421", "229495 10 17462885018957441101", "23419403 2 17829288503232986964", "23526113 38 18052566488335997772", "23558518 356 17693091181624557127", "23559900 14 18114464560905917989", "35225 105 16115936339575969619", "6992083 37 16964082597198766686", "7364860 26 18201161065213676237", "74978 22 18130511915875215767", "81228 2 17483115938397827912", "8509985 295 18124607392606156801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 567, 10, -2 }, { 376, 10, -2 }, { 146, 10, -2 }, { 619, 10, -2 }, { 76, 10, -2 }, { 18, 10, -2 }, { -206, 10, -2 }, { -26, 10, -2 }, { -299, 10, -2 }, { -217, 10, -2 }, { -114, 10, -2 }, { 3, 10, -1 }, { 4, 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 { 816793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2153, 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, 80, 24, 68, 67, 50, 61, 37, 82, 84, 62, 11, 16, 39, 47, 38, 69, 28, 79, 14, 56, 81, 76, 18, 49, 53, 66, 70, 46, 65, 13, 63, 8, 15, 23, 78, 55, 27, 74, 19, 71, 64, 45, 4, 60, 5, 59, 51, 35, 34, 83, 43, 31, 85, 3, 72, 58, 32, 36, 22, 40, 7, 77, 2, 17, 12, 41, 30, 33, 20, 73, 6, 21, 48, 29, 75, 54, 52, 42, 26, 44, 10, 9, 25, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "11 0.14", "12 0.06", "13 -0.14", "14 0.66", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.65", "34 0.15", "35 0.15", "36 0.5", "37 0.5", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "8 0.06" } }, { 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 { 62, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 2 14 anion", "3 3 4 15 anion", "6 13 16 17 18 19 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }