PC-Compounds ::= { { id { id cid 10813 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 5, 8, 9, 5, 11, 7, 11, 6, 7, 12, 10, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -21625, 10, -4 }, { 21405, 10, -4 }, { 606, 10, -4 }, { -20042, 10, -4 }, { 7242, 10, -4 }, { 1023, 10, -4 }, { -12772, 10, -4 }, { 28811, 10, -4 }, { 28556, 10, -4 }, { -20386, 10, -4 }, { -12819, 10, -4 }, { 6317, 10, -4 }, { 39076, 10, -4 }, { 24307, 10, -4 }, { 29438, 10, -4 }, { 24486, 10, -4 }, { 27858, 10, -4 }, { 39174, 10, -4 }, { -17993, 10, -4 }, { -31181, 10, -4 }, { -17927, 10, -4 } }, y { { 25405, 10, -4 }, { 288, 10, -4 }, { 11853, 10, -4 }, { -544, 10, -4 }, { 134, 10, -4 }, { -12157, 10, -4 }, { -11884, 10, -4 }, { -10857, 10, -4 }, { 11653, 10, -4 }, { -24686, 10, -4 }, { 10795, 10, -4 }, { -21568, 10, -4 }, { -7927, 10, -4 }, { -14538, 10, -4 }, { -19071, 10, -4 }, { 1459, 10, -3 }, { 202, 10, -2 }, { 9408, 10, -4 }, { -29917, 10, -4 }, { -22862, 10, -4 }, { -31161, 10, -4 } }, z { { -1734, 10, -4 }, { 21, 10, -4 }, { -798, 10, -4 }, { 17, 10, -4 }, { 9, 10, -4 }, { 838, 10, -4 }, { 798, 10, -4 }, { -547, 10, -3 }, { 5397, 10, -4 }, { 1664, 10, -4 }, { -743, 10, -4 }, { 1637, 10, -4 }, { -7953, 10, -4 }, { -1476, 10, -3 }, { 1746, 10, -4 }, { 15137, 10, -4 }, { -1413, 10, -4 }, { 6885, 10, -4 }, { 10978, 10, -4 }, { 1496, 10, -4 }, { -6812, 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 "00002A3D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 375577, 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 { 15359, 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 17760364392648332645", "10857977 72 18123459738046011434", "12716758 59 18411136887981616538", "13380535 76 18196367009674749615", "14325111 11 18338797788923585164", "16945 1 18409166618889506947", "18380122 1 18128533962996968696", "19973954 147 18411701010719773792", "20871998 184 18272092759191910863", "20871998 22 18122918782536197331", "21040471 1 18264769852757790301", "21501502 16 18411138039444243462", "21524375 3 17973724675605416981", "23552423 10 18260270780390128590", "23559900 14 18126571116463642862", "241688 4 18265615579363628739", "2748010 2 18412828009927104886", "369184 2 18343018908578024690", "6333449 129 18410853231061448605", "81228 2 18335139834186703105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2133, 10, -1 }, { 408, 10, -2 }, { 26, 10, -1 }, { 66, 10, -2 }, { 26, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -56, 10, -2 }, { 7, 10, -2 }, { -22, 10, -1 }, { -4, 10, -2 }, { 14, 10, -2 }, { -1, 10, -2 }, { 53, 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 { 423386, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1273, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.18", "10 0.14", "11 0.8", "12 0.15", "2 -0.84", "3 -0.62", "4 -0.62", "5 0.41", "6 -0.15", "7 0.17", "8 0.37", "9 0.37" } }, { 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 { 1, 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 { "3", "3 2 3 5 cation", "3 3 4 11 cation", "6 3 4 5 6 7 11 rings" } } }, count { heavy-atom 11, 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 } } }