PC-Compound ::= { id { id cid 4308 }, 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, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 25, 26, 49, 25, 26, 16, 25, 42, 7, 8, 11, 27, 9, 14, 10, 15, 10, 17, 18, 28, 29, 13, 16, 30, 31, 23, 24, 32, 19, 33, 20, 34, 26, 35, 21, 36, 22, 37, 21, 38, 22, 39, 40, 41, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 12, bottom 26, below 35, 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, 49 }, conformers { { x { { -1608, 10, -4 }, { -33107, 10, -4 }, { -20049, 10, -4 }, { -54386, 10, -4 }, { -22129, 10, -4 }, { 21341, 10, -4 }, { 24607, 10, -4 }, { 24489, 10, -4 }, { 29183, 10, -4 }, { 29111, 10, -4 }, { 6861, 10, -4 }, { -4185, 10, -3 }, { -36824, 10, -4 }, { 23725, 10, -4 }, { 23471, 10, -4 }, { -36553, 10, -4 }, { 32834, 10, -4 }, { 32669, 10, -4 }, { 27402, 10, -4 }, { 27056, 10, -4 }, { 31905, 10, -4 }, { 31602, 10, -4 }, { -21805, 10, -4 }, { -40475, 10, -4 }, { -15118, 10, -4 }, { -42352, 10, -4 }, { 28293, 10, -4 }, { 466, 10, -3 }, { 5023, 10, -4 }, { -39411, 10, -4 }, { -52825, 10, -4 }, { -42072, 10, -4 }, { 20295, 10, -4 }, { 20009, 10, -4 }, { -40168, 10, -4 }, { 3635, 10, -3 }, { 36215, 10, -4 }, { 26794, 10, -4 }, { 26342, 10, -4 }, { 34718, 10, -4 }, { 34339, 10, -4 }, { -16789, 10, -4 }, { -15788, 10, -4 }, { -18444, 10, -4 }, { -19531, 10, -4 }, { -51175, 10, -4 }, { -34902, 10, -4 }, { -38202, 10, -4 }, { -37247, 10, -4 } }, y { { -2663, 10, -4 }, { -25918, 10, -4 }, { -4728, 10, -4 }, { -1835, 10, -3 }, { -1839, 10, -4 }, { -3092, 10, -4 }, { -13193, 10, -4 }, { 10062, 10, -4 }, { -6586, 10, -4 }, { 7682, 10, -4 }, { -395, 10, -3 }, { 7187, 10, -4 }, { 21802, 10, -4 }, { -27008, 10, -4 }, { 22926, 10, -4 }, { -1997, 10, -4 }, { -13813, 10, -4 }, { 18234, 10, -4 }, { -34286, 10, -4 }, { 33556, 10, -4 }, { -27752, 10, -4 }, { 31233, 10, -4 }, { 23125, 10, -4 }, { 28619, 10, -4 }, { -3217, 10, -4 }, { -16036, 10, -4 }, { -444, 10, -3 }, { 4027, 10, -4 }, { -13624, 10, -4 }, { 2632, 10, -4 }, { 7284, 10, -4 }, { 2694, 10, -3 }, { -32094, 10, -4 }, { 24764, 10, -4 }, { 1851, 10, -4 }, { -8913, 10, -4 }, { 166, 10, -2 }, { -45136, 10, -4 }, { 43753, 10, -4 }, { -3363, 10, -3 }, { 39667, 10, -4 }, { -183, 10, -3 }, { 21349, 10, -4 }, { 16506, 10, -4 }, { 33385, 10, -4 }, { 27614, 10, -4 }, { 245, 10, -2 }, { 39325, 10, -4 }, { -3481, 10, -3 } }, z { { 9145, 10, -4 }, { -2312, 10, -4 }, { 22681, 10, -4 }, { -1236, 10, -4 }, { -244, 10, -4 }, { 15767, 10, -4 }, { 486, 10, -3 }, { 8785, 10, -4 }, { -6765, 10, -4 }, { -4356, 10, -4 }, { 20426, 10, -4 }, { -12181, 10, -4 }, { -12427, 10, -4 }, { 54, 10, -2 }, { 13828, 10, -4 }, { -1065, 10, -4 }, { -18007, 10, -4 }, { -12599, 10, -4 }, { -5932, 10, -4 }, { 5517, 10, -4 }, { -17524, 10, -4 }, { -757, 10, -3 }, { -14843, 10, -4 }, { 815, 10, -4 }, { 1155, 10, -3 }, { -1713, 10, -4 }, { 24138, 10, -4 }, { 27622, 10, -4 }, { 25257, 10, -4 }, { -21882, 10, -4 }, { -11719, 10, -4 }, { -2058, 10, -3 }, { 14341, 10, -4 }, { 23938, 10, -4 }, { 8563, 10, -4 }, { -27025, 10, -4 }, { -22721, 10, -4 }, { -5795, 10, -4 }, { 9206, 10, -4 }, { -26224, 10, -4 }, { -13855, 10, -4 }, { -8879, 10, -4 }, { -5893, 10, -4 }, { -22887, 10, -4 }, { -17981, 10, -4 }, { 2918, 10, -4 }, { 9288, 10, -4 }, { 302, 10, -4 }, { -2462, 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 "000010D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701729, 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 { 45893, 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 { "10764073 3 17614515356888947432", "11578080 2 17344062958539888376", "12160290 23 15720539700734072459", "12596599 1 18262791870411300277", "13224815 77 17167856457306119745", "1361 2 17762334021980284077", "17921350 177 18192418680604498566", "20600515 1 17836616683564960184", "20775438 99 18123151742089197917", "21304303 282 17122225836016938896", "21864079 5 15647618831038557151", "235170 7 18340766069635409407", "23557571 272 18261950847163370625", "23559900 14 18341322293591073407", "238 59 18340218500076062682", "25222932 49 15479532249241086101", "26353 1 18051993423992940252", "312425 83 18409169878986047325", "340366 18 18197216940969122315", "4280585 95 18124035629364195030", "44802255 64 17396168063230279140", "46194498 28 18410017653790346470", "5281201 14 18411138004852422519", "5895379 119 18337660906906991704", "6287921 2 18335423499560026013", "7399639 24 18125426751584773425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50661, 10, -2 }, { 965, 10, -2 }, { 429, 10, -2 }, { 184, 10, -2 }, { 117, 10, -1 }, { 76, 10, -2 }, { -3, 10, -1 }, { -88, 10, -2 }, { 325, 10, -2 }, { -23, 10, -1 }, { 104, 10, -2 }, { -72, 10, -2 }, { -3, 10, -2 }, { 157, 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 { 1084984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2814, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 117, 13, 53, 107, 79, 132, 27, 138, 135, 45, 124, 44, 71, 101, 113, 59, 118, 142, 144, 62, 112, 74, 32, 54, 20, 57, 111, 35, 83, 77, 6, 147, 36, 86, 39, 56, 94, 61, 137, 89, 67, 64, 50, 131, 84, 37, 11, 81, 91, 78, 16, 119, 110, 18, 52, 43, 42, 146, 8, 96, 63, 125, 66, 128, 46, 34, 58, 14, 48, 31, 82, 22, 4, 120, 40, 2, 49, 130, 148, 5, 100, 108, 136, 80, 97, 28, 41, 93, 55, 51, 12, 76, 105, 47, 60, 139, 116, 103, 73, 25, 9, 98, 21, 90, 68, 127, 114, 23, 65, 122, 88, 72, 75, 106, 24, 115, 10, 102, 104, 99, 134, 26, 33, 123, 15, 140, 38, 95, 17, 30, 7, 141, 143, 19, 145, 87, 121, 92, 69, 126, 29, 129, 70, 3, 133, 85, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.43", "11 0.28", "14 -0.15", "15 -0.15", "16 0.36", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "25 0.78", "26 0.66", "3 -0.57", "33 0.15", "34 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "49 0.5", "5 -0.73", "6 0.29", "7 -0.14", "8 -0.14" } }, { 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 { 82, 10, -1 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 13 23 24 hydrophobe", "3 2 4 26 anion", "5 6 7 8 9 10 rings", "6 7 9 14 17 19 21 rings", "6 8 10 15 18 20 22 rings" } } }, count { heavy-atom 26, 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 2 } }