PC-Compounds ::= { { id { id cid 1 }, 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 }, element { o, o, o, o, n, 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 }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14 }, aid2 { 7, 13, 12, 12, 13, 6, 8, 9, 10, 7, 15, 16, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 12, 27, 28, 14, 29, 30, 31 }, order { single, single, single, double, 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, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 17, 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 }, conformers { { x { { 3387, 10, -4 }, { 34786, 10, -4 }, { 18428, 10, -4 }, { 4166, 10, -4 }, { -22359, 10, -4 }, { -7783, 10, -4 }, { 1368, 10, -4 }, { -31119, 10, -4 }, { -24103, 10, -4 }, { -26433, 10, -4 }, { 14879, 10, -4 }, { 23478, 10, -4 }, { 4627, 10, -4 }, { 6678, 10, -4 }, { -7073, 10, -4 }, { -5669, 10, -4 }, { -3089, 10, -4 }, { -29705, 10, -4 }, { -28083, 10, -4 }, { -41563, 10, -4 }, { -20398, 10, -4 }, { -34837, 10, -4 }, { -19129, 10, -4 }, { -2245, 10, -3 }, { -23, 10, -1 }, { -37365, 10, -4 }, { 13299, 10, -4 }, { 209, 10, -2 }, { -1953, 10, -4 }, { 7681, 10, -4 }, { 15832, 10, -4 } }, y { { 9262, 10, -4 }, { -17069, 10, -4 }, { -14073, 10, -4 }, { 25213, 10, -4 }, { -7251, 10, -4 }, { -11579, 10, -4 }, { -961, 10, -4 }, { -17972, 10, -4 }, { 5837, 10, -4 }, { -5289, 10, -4 }, { -6438, 10, -4 }, { -13163, 10, -4 }, { 21935, 10, -4 }, { 31549, 10, -4 }, { -21051, 10, -4 }, { -13392, 10, -4 }, { 3239, 10, -4 }, { -27295, 10, -4 }, { -1921, 10, -3 }, { -14762, 10, -4 }, { 1417, 10, -3 }, { 7378, 10, -4 }, { 5071, 10, -4 }, { 4089, 10, -4 }, { -13879, 10, -4 }, { -4723, 10, -4 }, { -13744, 10, -4 }, { 1756, 10, -4 }, { 3128, 10, -3 }, { 41684, 10, -4 }, { 2901, 10, -3 } }, z { { 46, 10, -2 }, { -3119, 10, -4 }, { 12523, 10, -4 }, { -12091, 10, -4 }, { 27, 10, -3 }, { 914, 10, -4 }, { -5161, 10, -4 }, { 659, 10, -3 }, { 784, 10, -3 }, { -1426, 10, -3 }, { -9795, 10, -4 }, { 1002, 10, -4 }, { -312, 10, -4 }, { 11001, 10, -4 }, { -4563, 10, -4 }, { 11503, 10, -4 }, { -14193, 10, -4 }, { 1044, 10, -4 }, { 17028, 10, -4 }, { 6031, 10, -4 }, { 1863, 10, -4 }, { 9384, 10, -4 }, { 17551, 10, -4 }, { -1819, 10, -3 }, { -201, 10, -2 }, { -1463, 10, -3 }, { -17823, 10, -4 }, { -13923, 10, -4 }, { 17699, 10, -4 }, { 7012, 10, -4 }, { 16404, 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 "0000000100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 37801, 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 { 25427, 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 { "1 1 17907859857256425260", "13132413 78 18339935856441330356", "16945 1 18127404777055172104", "17841504 4 18338806718360982307", "18410436 195 18412821378365737484", "20361792 2 18413103948606886951", "20645477 70 18193836175106948431", "20653091 64 18337681930618404851", "20711985 327 18273495675867710310", "20711985 344 18052533275153547866", "21041028 32 18342473533857807689", "21061003 4 18410298003707379195", "21524375 3 17335906067529293413", "22112679 90 18128282041358100696", "23419403 2 17977062926062270852", "23552423 10 18193564595396549919", "23557571 272 18127697028774774262", "23598294 1 17832149325056171186", "2748010 2 18339911658547624660", "305870 269 17981602981145137625", "31174 14 18192722361058170003", "528862 383 18124596637411617035", "7364860 26 18197783412505576099", "81228 2 18051694343465326048", "81539 233 17831573545929999781" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25966, 10, -2 }, { 428, 10, -2 }, { 304, 10, -2 }, { 121, 10, -2 }, { 175, 10, -2 }, { 255, 10, -2 }, { 16, 10, -2 }, { -313, 10, -2 }, { -22, 10, -2 }, { -218, 10, -2 }, { -56, 10, -2 }, { 21, 10, -2 }, { 17, 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 { 494342, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1607, 10, -1 } } } } }, 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 { 2, 43, 65, 46, 25, 35, 57, 19, 53, 42, 34, 37, 41, 50, 30, 14, 13, 10, 56, 28, 55, 22, 17, 44, 52, 48, 21, 7, 61, 16, 66, 36, 12, 32, 40, 1, 24, 29, 63, 47, 9, 39, 60, 5, 20, 31, 62, 51, 4, 59, 67, 8, 18, 11, 33, 26, 6, 27, 64, 15, 58, 54, 23, 38, 3, 45, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.43", "10 0.5", "11 -0.11", "12 0.91", "13 0.66", "14 0.06", "2 -0.9", "3 -0.9", "4 -0.57", "5 -1.01", "6 0.5", "7 0.28", "8 0.5", "9 0.5" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 2 3 12 anion" } } }, count { heavy-atom 14, 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 1 } } }