PC-Compounds ::= { { id { id cid 30684 }, 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 }, element { s, s, p, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 5, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 10, 11, 10, 11, 4, 5, 6, 7, 8, 9, 10, 12, 14, 15, 13, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -28452, 10, -4 }, { -25838, 10, -4 }, { 6498, 10, -4 }, { 21517, 10, -4 }, { 341, 10, -3 }, { 6123, 10, -4 }, { -3455, 10, -4 }, { 27233, 10, -4 }, { 4978, 10, -4 }, { -16147, 10, -4 }, { -38471, 10, -4 }, { 41108, 10, -4 }, { 1498, 10, -4 }, { 27734, 10, -4 }, { 20946, 10, -4 }, { 15332, 10, -4 }, { -1623, 10, -4 }, { -40006, 10, -4 }, { -48201, 10, -4 }, { 45822, 10, -4 }, { 40676, 10, -4 }, { 47437, 10, -4 }, { 2601, 10, -4 }, { -8807, 10, -4 }, { 7962, 10, -4 } }, y { { -15561, 10, -4 }, { -2033, 10, -4 }, { -938, 10, -4 }, { -1781, 10, -4 }, { 15034, 10, -4 }, { -5767, 10, -4 }, { -8403, 10, -4 }, { -14536, 10, -4 }, { 21893, 10, -4 }, { -8478, 10, -4 }, { -3189, 10, -4 }, { -12727, 10, -4 }, { 36487, 10, -4 }, { -20055, 10, -4 }, { -201, 10, -2 }, { 20987, 10, -4 }, { 17455, 10, -4 }, { 6108, 10, -4 }, { -6827, 10, -4 }, { -22401, 10, -4 }, { -7056, 10, -4 }, { -703, 10, -3 }, { 42089, 10, -4 }, { 37534, 10, -4 }, { 40982, 10, -4 } }, z { { -11788, 10, -4 }, { 1006, 10, -3 }, { 6369, 10, -4 }, { 117, 10, -4 }, { 5586, 10, -4 }, { 20656, 10, -4 }, { -394, 10, -3 }, { -2245, 10, -4 }, { -6723, 10, -4 }, { -2377, 10, -4 }, { -2979, 10, -4 }, { -8023, 10, -4 }, { -4714, 10, -4 }, { 7192, 10, -4 }, { -9263, 10, -4 }, { -10139, 10, -4 }, { -14235, 10, -4 }, { -855, 10, -3 }, { 438, 10, -4 }, { -9969, 10, -4 }, { -17381, 10, -4 }, { -114, 10, -3 }, { -14041, 10, -4 }, { -116, 10, -3 }, { 2897, 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 "000077DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 99646, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15232, 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 { "12932764 1 17459167716805509119", "14115302 16 17632017546061749167", "14648413 74 18192429903485969587", "14817 1 8348222946628706545", "15502708 8 18123750855329881076", "16945 1 18121224435106868209", "17041 50 18335969931269401157", "18186145 218 17167868577582483918", "187816 3 17895202082256409082", "20339313 130 18411141363358728863", "20361792 2 18410848858790126487", "20671657 1 18196096762000981237", "20671657 53 18341617035389478191", "20711985 344 18119800327046385232", "207724 885 18341899597298882659", "21041028 32 18263384558723579897", "21130352 189 18409726266324411533", "21339142 126 18268147552768728470", "21524375 3 17035550294437366701", "22620623 9 18056764221688191724", "228727 97 17749675073894799458", "232386 152 16845577555858239463", "23402539 116 18261112924982874206", "23552423 10 18126278886113076887", "23598291 2 18200883966861342399", "3250762 1 17538863763675666754", "4175511 71 18410299116151245261", "6992083 37 18201451246210285299", "7364860 26 18125155189213142709", "76951 1 17386549367151766160", "81228 2 18191023404807568824" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25649, 10, -2 }, { 571, 10, -2 }, { 285, 10, -2 }, { 127, 10, -2 }, { 71, 10, -2 }, { 41, 10, -1 }, { 46, 10, -2 }, { -433, 10, -2 }, { -156, 10, -2 }, { 117, 10, -2 }, { -106, 10, -2 }, { -23, 10, -2 }, { -24, 10, -2 }, { -23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 457668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1679, 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 { 1, 76, 80, 97, 109, 54, 113, 108, 40, 87, 60, 35, 102, 51, 71, 96, 94, 26, 17, 110, 81, 16, 112, 30, 116, 90, 101, 103, 98, 25, 64, 86, 41, 38, 9, 107, 105, 19, 32, 92, 4, 93, 36, 82, 66, 106, 10, 78, 117, 100, 79, 47, 59, 37, 22, 88, 3, 89, 33, 48, 20, 111, 31, 6, 44, 55, 34, 21, 52, 75, 18, 5, 42, 84, 45, 29, 2, 72, 43, 68, 63, 11, 46, 65, 69, 56, 49, 7, 83, 8, 95, 14, 104, 58, 74, 77, 99, 115, 70, 85, 15, 73, 67, 50, 91, 62, 39, 13, 12, 53, 27, 28, 114, 61, 23, 57, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.36", "10 0.73", "11 0.43", "2 -0.36", "3 1.56", "4 -0.55", "5 -0.55", "6 -0.7", "7 -0.77", "8 0.28", "9 0.28" } }, { 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 { 56, 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 { "3", "1 6 acceptor", "1 7 acceptor", "4 1 2 10 11 rings" } } }, count { heavy-atom 13, 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 } } }