PC-Compound ::= { id { id cid 1021 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 15, 29, 16, 30, 15, 16, 9, 11, 22, 13, 27, 28, 8, 9, 12, 10, 11, 13, 14, 17, 18, 19, 15, 20, 21, 23, 24, 16, 25, 26 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { 13739, 10, -4 }, { -46648, 10, -4 }, { 14626, 10, -4 }, { -42731, 10, -4 }, { 15954, 10, -4 }, { 35961, 10, -4 }, { 944, 10, -3 }, { -1383, 10, -4 }, { 20177, 10, -4 }, { -153, 10, -2 }, { 2683, 10, -4 }, { 949, 10, -3 }, { 34125, 10, -4 }, { -24488, 10, -4 }, { 13003, 10, -4 }, { -38647, 10, -4 }, { -19724, 10, -4 }, { -14895, 10, -4 }, { -2495, 10, -4 }, { -331, 10, -4 }, { 16807, 10, -4 }, { 21711, 10, -4 }, { 37271, 10, -4 }, { 40872, 10, -4 }, { -20459, 10, -4 }, { -24965, 10, -4 }, { 45728, 10, -4 }, { 30572, 10, -4 }, { 15823, 10, -4 }, { -55874, 10, -4 } }, y { { -34792, 10, -4 }, { 6043, 10, -4 }, { -21978, 10, -4 }, { -6493, 10, -4 }, { 20628, 10, -4 }, { 15117, 10, -4 }, { 1432, 10, -4 }, { 7382, 10, -4 }, { 9895, 10, -4 }, { 1784, 10, -4 }, { 19143, 10, -4 }, { -11376, 10, -4 }, { 8913, 10, -4 }, { 6248, 10, -4 }, { -22986, 10, -4 }, { 1038, 10, -4 }, { 482, 10, -3 }, { -9176, 10, -4 }, { 26638, 10, -4 }, { -13352, 10, -4 }, { -11073, 10, -4 }, { 28462, 10, -4 }, { -157, 10, -3 }, { 13835, 10, -4 }, { 2797, 10, -4 }, { 17203, 10, -4 }, { 14191, 10, -4 }, { 9944, 10, -4 }, { -42252, 10, -4 }, { 2813, 10, -4 } }, z { { 547, 10, -3 }, { 12924, 10, -4 }, { -13269, 10, -4 }, { -5584, 10, -4 }, { -8572, 10, -4 }, { 1675, 10, -3 }, { 498, 10, -4 }, { -6118, 10, -4 }, { -1171, 10, -4 }, { -7034, 10, -4 }, { -11655, 10, -4 }, { 7869, 10, -4 }, { 3544, 10, -4 }, { 4377, 10, -4 }, { -1173, 10, -4 }, { 3143, 10, -4 }, { -1662, 10, -3 }, { -7373, 10, -4 }, { -17477, 10, -4 }, { 12294, 10, -4 }, { 1602, 10, -3 }, { -11343, 10, -4 }, { 4069, 10, -4 }, { -3558, 10, -4 }, { 13968, 10, -4 }, { 4599, 10, -4 }, { 19521, 10, -4 }, { 23691, 10, -4 }, { -548, 10, -4 }, { 12104, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000003FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 9727, 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 { 55937, 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 { "10219947 1 18187080689064491484", "10980938 120 18409730655701834309", "12346645 6 18410856555503091053", "12553582 1 18048039571453132855", "13380535 76 18261673782907316899", "14178342 30 18337956791756988323", "14251717 144 18334855043563837671", "14252887 29 18187934945527873793", "15207287 21 17676480683364765657", "15279307 12 18271242828556979647", "15502708 68 18411412917050507124", "15527383 91 18195536895728440387", "15906896 17 17764873880713055774", "161256 15 18264210201555497948", "16945 1 17895177944439887852", "201361 129 18059859436940588313", "20233049 118 12103571865961391120", "20279233 1 17312820485886348707", "20511035 2 17317058153359404236", "20645477 70 18260258621775498767", "20871998 22 18116998788640866117", "23557571 272 16951396625126315469", "2748010 2 17972585607012405636", "276578 36 18202005442640594564", "3250762 1 17830718873371806700", "3421961 26 18191591852488018563", "465052 167 17530966920682673744", "581208 293 18408042926833309397", "7364860 26 18201162052808188983", "81228 2 17460878376193451357", "81539 233 18333169483321462014" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29583, 10, -2 }, { 655, 10, -2 }, { 271, 10, -2 }, { 12, 10, -1 }, { 819, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { -153, 10, -2 }, { 267, 10, -2 }, { -259, 10, -2 }, { -33, 10, -2 }, { -26, 10, -2 }, { -23, 10, -2 }, { 17, 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 { 606912, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1714, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 39, 36, 27, 7, 5, 29, 44, 34, 26, 38, 48, 37, 50, 15, 40, 28, 23, 45, 8, 35, 24, 33, 31, 54, 2, 52, 43, 16, 42, 25, 22, 53, 14, 12, 32, 55, 3, 49, 6, 47, 18, 20, 56, 46, 13, 41, 19, 9, 21, 10, 57, 17, 4, 11, 58, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.65", "10 0.18", "11 -0.3", "12 0.24", "13 0.45", "14 0.06", "15 0.66", "16 0.66", "19 0.15", "2 -0.65", "22 0.27", "27 0.36", "28 0.36", "29 0.5", "3 -0.57", "30 0.5", "4 -0.57", "5 0.03", "6 -0.99", "7 -0.18", "8 -0.18", "9 -0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 6 donor", "3 1 3 15 anion", "3 2 4 16 anion", "5 5 7 8 9 11 rings" } } }, count { heavy-atom 16, 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 1 } }