PC-Compounds ::= { { id { id cid 389 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, n, n, c, c, c, c, c, 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, 8, 8 }, aid2 { 9, 21, 9, 7, 17, 18, 8, 19, 20, 6, 7, 10, 11, 8, 12, 13, 9, 14, 15, 16 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 5, bottom 9, below 14, 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 }, conformers { { x { { 18048, 10, -4 }, { 21874, 10, -4 }, { 11909, 10, -4 }, { -36384, 10, -4 }, { -3478, 10, -4 }, { -13127, 10, -4 }, { 1096, 10, -3 }, { -27317, 10, -4 }, { 17515, 10, -4 }, { -3474, 10, -4 }, { -7343, 10, -4 }, { -13291, 10, -4 }, { -9678, 10, -4 }, { 16973, 10, -4 }, { -27437, 10, -4 }, { -30874, 10, -4 }, { 6966, 10, -4 }, { 7219, 10, -4 }, { -33331, 10, -4 }, { -45667, 10, -4 }, { 22261, 10, -4 } }, y { { 15544, 10, -4 }, { 4928, 10, -4 }, { -18622, 10, -4 }, { 4419, 10, -4 }, { -4239, 10, -4 }, { -878, 10, -4 }, { -7202, 10, -4 }, { 1318, 10, -4 }, { 4732, 10, -4 }, { 4086, 10, -4 }, { -12951, 10, -4 }, { -9032, 10, -4 }, { 8126, 10, -4 }, { -9566, 10, -4 }, { 9545, 10, -4 }, { -7686, 10, -4 }, { -16646, 10, -4 }, { -2667, 10, -3 }, { 12949, 10, -4 }, { 6367, 10, -4 }, { 2325, 10, -3 } }, z { { 7052, 10, -4 }, { -12611, 10, -4 }, { -354, 10, -3 }, { -7291, 10, -4 }, { 9886, 10, -4 }, { -1571, 10, -4 }, { 5549, 10, -4 }, { 3699, 10, -4 }, { -1172, 10, -4 }, { 17038, 10, -4 }, { 15342, 10, -4 }, { -8895, 10, -4 }, { -6798, 10, -4 }, { 14407, 10, -4 }, { 10933, 10, -4 }, { 8819, 10, -4 }, { -12227, 10, -4 }, { 6, 10, -2 }, { -1196, 10, -3 }, { -3565, 10, -4 }, { 2683, 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 "0000018500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 2509, 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 { 35579, 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 { "10857977 72 16588034532463815265", "12897270 3 18343023311061869393", "12932741 1 17822866290254169371", "12932764 1 18343865511489053365", "14390081 3 18261106383578688905", "21040471 1 18188494712752299066", "230 275 17603861183097967721", "23235685 24 17822294621105635012", "3248919 1 18411695448953312691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16352, 10, -2 }, { 44, 10, -1 }, { 128, 10, -2 }, { 1, 10, 0 }, { 428, 10, -2 }, { 25, 10, -2 }, { -3, 10, -2 }, { -13, 10, -1 }, { -102, 10, -2 }, { -88, 10, -2 }, { 0, 10, 0 }, { -21, 10, -2 }, { -8, 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 { 299869, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1026, 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, 46, 8, 41, 38, 45, 39, 31, 36, 18, 16, 44, 40, 42, 15, 35, 37, 5, 20, 19, 47, 29, 4, 2, 34, 11, 25, 17, 9, 43, 30, 14, 22, 27, 7, 32, 10, 33, 13, 12, 21, 24, 28, 23, 6, 26, 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 -0.65", "17 0.36", "18 0.36", "19 0.36", "2 -0.57", "20 0.36", "21 0.5", "3 -0.99", "4 -0.99", "7 0.33", "8 0.27", "9 0.66" } }, { 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 { 4, 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 9 anion" } } }, count { heavy-atom 9, 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 } } }