PC-Compounds ::= { { id { id cid 443198 }, 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 }, element { p, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 4, 6, 7, 8, 9, 22, 10, 23, 12, 11, 24, 25, 26, 10, 11, 13, 12, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 10, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 12, below 14, 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, 25, 26 }, conformers { { x { { 30225, 10, -4 }, { -22188, 10, -4 }, { -6441, 10, -4 }, { 1616, 10, -3 }, { -35889, 10, -4 }, { 29622, 10, -4 }, { 2814, 10, -3 }, { 42416, 10, -4 }, { -21534, 10, -4 }, { -7753, 10, -4 }, { -23697, 10, -4 }, { 4149, 10, -4 }, { -3321, 10, -3 }, { -7267, 10, -4 }, { -24011, 10, -4 }, { -15866, 10, -4 }, { 367, 10, -3 }, { 4499, 10, -4 }, { -33639, 10, -4 }, { -32326, 10, -4 }, { -4282, 10, -3 }, { -2206, 10, -3 }, { -5451, 10, -4 }, { -35487, 10, -4 }, { 37457, 10, -4 }, { 3573, 10, -3 } }, y { { 1724, 10, -4 }, { -1763, 10, -4 }, { -20847, 10, -4 }, { -5154, 10, -4 }, { 17806, 10, -4 }, { 2709, 10, -4 }, { 17043, 10, -4 }, { -5032, 10, -4 }, { -1853, 10, -4 }, { -7471, 10, -4 }, { 12594, 10, -4 }, { 726, 10, -4 }, { -10481, 10, -4 }, { -812, 10, -3 }, { 13144, 10, -4 }, { 19324, 10, -4 }, { 11028, 10, -4 }, { 683, 10, -4 }, { -10739, 10, -4 }, { -20786, 10, -4 }, { -6829, 10, -4 }, { -10973, 10, -4 }, { -20477, 10, -4 }, { 17079, 10, -4 }, { 6078, 10, -4 }, { 23236, 10, -4 } }, z { { -404, 10, -4 }, { 14095, 10, -4 }, { 36, 10, -3 }, { -4374, 10, -4 }, { 82, 10, -4 }, { 15726, 10, -4 }, { -5146, 10, -4 }, { -5969, 10, -4 }, { -211, 10, -4 }, { -4485, 10, -4 }, { -509, 10, -3 }, { 559, 10, -4 }, { -5143, 10, -4 }, { -1542, 10, -3 }, { -16017, 10, -4 }, { -1509, 10, -4 }, { -3019, 10, -4 }, { 11498, 10, -4 }, { -16081, 10, -4 }, { -1521, 10, -4 }, { -1351, 10, -4 }, { 172, 10, -2 }, { 10022, 10, -4 }, { 9772, 10, -4 }, { 20571, 10, -4 }, { -4658, 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 "0006C33E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -32748, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 508, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12162725 195 18335136518213591652", "122479 349 18261680251439502197", "12932764 1 17561080345228566118", "14144814 61 18187078468761149422", "14252887 29 11963682071022365372", "14325111 11 18411136935115461110", "15775835 57 18336547122991523217", "18186145 218 17846504716214000090", "20645464 45 18343311352874972191", "20653085 51 18410860949312669945", "20711983 171 18408605850858762500", "21028194 46 18131351925056935678", "23402539 116 18343574144654079773", "23557571 272 18130796663411407645", "305870 269 18261954025054476579", "3248919 1 17530965786795495858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2303, 10, -1 }, { 705, 10, -2 }, { 157, 10, -2 }, { 97, 10, -2 }, { 366, 10, -2 }, { 17, 10, -2 }, { 36, 10, -2 }, { 136, 10, -2 }, { -32, 10, -2 }, { -94, 10, -2 }, { -2, 10, -1 }, { 23, 10, -2 }, { 3, 10, -2 }, { 1, 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 { 424631, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 147, 10, 0 } } } } }, 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, 47, 7, 46, 31, 1, 37, 23, 55, 32, 21, 6, 9, 51, 30, 20, 26, 15, 39, 10, 43, 53, 3, 16, 45, 5, 49, 19, 54, 17, 34, 41, 18, 11, 24, 4, 22, 48, 42, 12, 36, 33, 52, 40, 29, 44, 13, 25, 14, 27, 50, 35, 8, 38, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 1.51", "10 0.28", "11 0.28", "12 0.28", "2 -0.68", "22 0.4", "23 0.4", "24 0.4", "25 0.5", "26 0.5", "3 -0.68", "4 -0.55", "5 -0.68", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.28" } }, { 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 { 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 { "10", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 1 6 7 8 anion" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }