PC-Compounds ::= { { id { id cid 16202629 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 10, 11, 12, 14, 6, 7, 8, 9, 16, 32, 9, 12, 10, 24, 25, 11, 26, 27, 14, 28, 29, 30, 31, 13, 15, 19, 15, 20, 17, 33, 34, 18, 35, 36, 23, 37, 38, 21, 39, 22, 40, 22, 41, 42, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, double, 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, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -28447, 10, -4 }, { 14073, 10, -4 }, { 11534, 10, -4 }, { -10569, 10, -4 }, { -11987, 10, -4 }, { 289, 10, -4 }, { -13852, 10, -4 }, { -20797, 10, -4 }, { -351, 10, -4 }, { -17788, 10, -4 }, { -24423, 10, -4 }, { 13439, 10, -4 }, { 25752, 10, -4 }, { 12067, 10, -4 }, { 25091, 10, -4 }, { -21434, 10, -4 }, { -33038, 10, -4 }, { -40999, 10, -4 }, { 3821, 10, -3 }, { 36883, 10, -4 }, { 49939, 10, -4 }, { 49276, 10, -4 }, { -52867, 10, -4 }, { -5491, 10, -4 }, { -22281, 10, -4 }, { -29726, 10, -4 }, { -17353, 10, -4 }, { -9305, 10, -4 }, { -21288, 10, -4 }, { -32789, 10, -4 }, { -15999, 10, -4 }, { -11093, 10, -4 }, { -1646, 10, -3 }, { -25502, 10, -4 }, { -39702, 10, -4 }, { -29237, 10, -4 }, { -34613, 10, -4 }, { -44678, 10, -4 }, { 38993, 10, -4 }, { 36633, 10, -4 }, { 5959, 10, -3 }, { 5841, 10, -3 }, { -59711, 10, -4 }, { -58437, 10, -4 }, { -49563, 10, -4 } }, y { { -34557, 10, -4 }, { -24127, 10, -4 }, { 29173, 10, -4 }, { -13049, 10, -4 }, { 15854, 10, -4 }, { -4806, 10, -4 }, { -21049, 10, -4 }, { -13119, 10, -4 }, { 864, 10, -3 }, { -35108, 10, -4 }, { -27524, 10, -4 }, { -11877, 10, -4 }, { -3832, 10, -4 }, { 16916, 10, -4 }, { 10063, 10, -4 }, { 15394, 10, -4 }, { 2498, 10, -3 }, { 21416, 10, -4 }, { -10239, 10, -4 }, { 17608, 10, -4 }, { -2702, 10, -4 }, { 11206, 10, -4 }, { 30738, 10, -4 }, { -21551, 10, -4 }, { -16383, 10, -4 }, { -7943, 10, -4 }, { -7992, 10, -4 }, { -40496, 10, -4 }, { -40867, 10, -4 }, { -27721, 10, -4 }, { -32781, 10, -4 }, { 24993, 10, -4 }, { 1829, 10, -3 }, { 5383, 10, -4 }, { 24802, 10, -4 }, { 35235, 10, -4 }, { 21973, 10, -4 }, { 11121, 10, -4 }, { -21075, 10, -4 }, { 2847, 10, -3 }, { -7683, 10, -4 }, { 17071, 10, -4 }, { 30158, 10, -4 }, { 28004, 10, -4 }, { 41121, 10, -4 } }, z { { -1384, 10, -4 }, { 404, 10, -4 }, { -8, 10, -2 }, { 703, 10, -4 }, { 62, 10, -4 }, { 252, 10, -4 }, { 12504, 10, -4 }, { -9757, 10, -4 }, { -51, 10, -4 }, { 813, 10, -3 }, { -13163, 10, -4 }, { 108, 10, -4 }, { -407, 10, -4 }, { -549, 10, -4 }, { -725, 10, -4 }, { 10886, 10, -4 }, { 8353, 10, -4 }, { -4226, 10, -4 }, { -575, 10, -4 }, { -1213, 10, -4 }, { -106, 10, -3 }, { -1379, 10, -4 }, { -6113, 10, -4 }, { 19574, 10, -4 }, { 17727, 10, -4 }, { -611, 10, -3 }, { -18814, 10, -4 }, { 3748, 10, -4 }, { 16754, 10, -4 }, { -20218, 10, -4 }, { -17818, 10, -4 }, { -4331, 10, -4 }, { 20222, 10, -4 }, { 12395, 10, -4 }, { 17064, 10, -4 }, { 7464, 10, -4 }, { -13111, 10, -4 }, { -3488, 10, -4 }, { -333, 10, -4 }, { -1469, 10, -4 }, { -1189, 10, -4 }, { -1757, 10, -4 }, { 241, 10, -3 }, { -15129, 10, -4 }, { -7175, 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 "00F73B8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 681831, 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 { 50768, 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 { "104564 63 18268996551575059106", "10688039 33 17972889330642473955", "10967382 1 18266463096939388224", "1100329 8 18192989318845246090", "11045515 52 17909545400440608299", "12236239 1 17702375148867939621", "12788726 201 18338784732682207851", "12969540 114 18116424856609498405", "13052359 8 18410576184512446873", "13140716 1 18197228159291980529", "138480 1 17041201238711250547", "14178342 30 18339068389528418952", "14790565 3 18194684761211589181", "14866123 147 18409729547352878554", "15131766 46 16228052269630659124", "15196674 1 18411420648714540820", "16728300 4 16595322937230767658", "16752209 62 18340766069709320866", "16945 1 17979361077500065504", "17138139 8 17843368914085276149", "17357779 13 18194109953026900558", "19427546 20 18264779920673179788", "19591789 44 17978230461107254196", "200 152 18055353797462611022", "20028762 73 17839732669601427503", "20197701 30 18337670798543377257", "20602899 9 15697993016162405477", "21033648 29 18337378336487377664", "21041028 32 18122915497128692099", "21236236 1 18411982503013399756", "21307412 95 17842581564833324142", "23227448 37 18411140237945493676", "2334 1 18338803420195156048", "23558518 356 18043253654850605208", "23559900 14 18122334946620759944", "25147074 1 18261106379615816674", "266924 87 17905606953546928932", "283562 15 18193836170199525322", "3060560 45 18120654626412461141", "335352 9 18266179436051073654", "34934 24 18335700495012336824", "350125 39 18266467679163435265", "3759504 43 18261114037183932681", "38695281 34 18194681463246047645", "5104073 3 18411412943701448736", "53917941 68 18337378392526758317", "6438718 38 18131635594772523223", "7164475 11 18194967567537977716", "7832392 63 18411138022180153704", "9709674 26 18343308063288758638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 888, 10, -2 }, { 44, 10, -1 }, { 94, 10, -2 }, { 237, 10, -2 }, { 214, 10, -2 }, { -4, 10, -2 }, { -624, 10, -2 }, { 126, 10, -2 }, { -568, 10, -2 }, { -7, 10, -2 }, { -77, 10, -2 }, { 32, 10, -2 }, { -14, 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 { 949274, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2464, 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, 17, 11, 4, 5, 7, 2, 16, 9, 12, 3, 6, 8, 10, 13, 14, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.56", "10 0.28", "11 0.28", "12 0.47", "13 0.09", "14 0.47", "15 0.09", "16 0.37", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.57", "32 0.4", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.87", "6 0.11", "7 0.37", "8 0.37", "9 0.11" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 1 4 7 8 10 11 rings", "6 13 15 19 20 21 22 rings", "6 6 9 12 13 14 15 rings" } } }, count { heavy-atom 23, 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 3 } } }