PC-Compounds ::= { { id { id cid 5962 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9 }, aid2 { 10, 24, 10, 8, 20, 21, 9, 22, 23, 6, 7, 11, 12, 8, 13, 14, 9, 15, 16, 10, 17, 18, 19 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 6, bottom 10, below 17, parity clockwise, 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 }, conformers { { x { { -27908, 10, -4 }, { -35637, 10, -4 }, { -15026, 10, -4 }, { 48579, 10, -4 }, { 11674, 10, -4 }, { -1555, 10, -4 }, { 24066, 10, -4 }, { -14135, 10, -4 }, { 36883, 10, -4 }, { -26942, 10, -4 }, { 12003, 10, -4 }, { 12016, 10, -4 }, { -2045, 10, -4 }, { -1479, 10, -4 }, { 23982, 10, -4 }, { 23689, 10, -4 }, { -13829, 10, -4 }, { 37077, 10, -4 }, { 37326, 10, -4 }, { -15674, 10, -4 }, { -23525, 10, -4 }, { 48417, 10, -4 }, { 57014, 10, -4 }, { -36273, 10, -4 } }, y { { -16235, 10, -4 }, { 2615, 10, -4 }, { 1769, 10, -3 }, { -3942, 10, -4 }, { 3292, 10, -4 }, { -2958, 10, -4 }, { -3826, 10, -4 }, { 3533, 10, -4 }, { 3006, 10, -4 }, { -3175, 10, -4 }, { 13818, 10, -4 }, { 3162, 10, -4 }, { -262, 10, -3 }, { -13614, 10, -4 }, { -14306, 10, -4 }, { -3832, 10, -4 }, { 2891, 10, -4 }, { 13445, 10, -4 }, { 297, 10, -3 }, { 18676, 10, -4 }, { 2175, 10, -3 }, { -3724, 10, -4 }, { 1029, 10, -4 }, { -20269, 10, -4 } }, z { { -3318, 10, -4 }, { 6609, 10, -4 }, { -718, 10, -4 }, { 2918, 10, -4 }, { -3051, 10, -4 }, { 1586, 10, -4 }, { 2435, 10, -4 }, { -4323, 10, -4 }, { -2331, 10, -4 }, { 195, 10, -4 }, { 9, 10, -4 }, { -14017, 10, -4 }, { 12554, 10, -4 }, { -1051, 10, -4 }, { -81, 10, -3 }, { 13401, 10, -4 }, { -15263, 10, -4 }, { 985, 10, -4 }, { -13275, 10, -4 }, { 9405, 10, -4 }, { -4609, 10, -4 }, { 13106, 10, -4 }, { 88, 10, -4 }, { -16, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000174A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 9369, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 11527947859386917362", "12932764 1 17488728022213747326", "14325111 11 18335981987216207414", "18342897 69 18409724058515912674", "190213 19 13326856642999686966", "20645464 45 17132120147433185679", "20828058 44 18344145899691559430", "21293036 1 14418135127601398720", "22485316 2 18411696582597877162", "23380061 127 18409162186852672052", "23402539 116 18408595968128373974" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18409, 10, -2 }, { 775, 10, -2 }, { 115, 10, -2 }, { 68, 10, -2 }, { 662, 10, -2 }, { 13, 10, -2 }, { 0, 10, 0 }, { -12, 10, -1 }, { 77, 10, -2 }, { -91, 10, -2 }, { -8, 10, -2 }, { -9, 10, -2 }, { 0, 10, 0 }, { -27, 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 { 337151, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1167, 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, 69, 67, 30, 93, 65, 90, 29, 18, 59, 77, 40, 22, 32, 56, 35, 85, 66, 8, 73, 75, 7, 61, 64, 72, 70, 89, 62, 55, 37, 79, 46, 68, 50, 92, 44, 63, 88, 5, 76, 52, 16, 17, 71, 19, 80, 25, 54, 34, 41, 53, 12, 74, 84, 1, 6, 23, 45, 39, 82, 83, 47, 3, 13, 42, 4, 49, 86, 26, 9, 87, 58, 81, 60, 21, 31, 78, 33, 38, 48, 20, 36, 24, 51, 15, 27, 91, 57, 11, 28, 43, 10, 14 } } } } }, 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 -0.65", "10 0.66", "2 -0.57", "20 0.36", "21 0.36", "22 0.36", "23 0.36", "24 0.5", "3 -0.99", "4 -0.99", "8 0.33", "9 0.27" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "3 1 2 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }