PC-Compounds ::= { { id { id cid 638047 }, 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 }, element { c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 4, 8, 5, 6, 9, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 4, below 8, 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 }, conformers { { x { { 227, 10, -3 }, { -7794, 10, -4 }, { 1629, 10, -3 }, { -2753, 10, -4 }, { -21554, 10, -4 }, { -9453, 10, -4 }, { 22994, 10, -4 }, { 3477, 10, -4 }, { -3732, 10, -4 }, { 15927, 10, -4 }, { 22781, 10, -4 }, { 4411, 10, -4 }, { -4063, 10, -4 }, { -1227, 10, -3 }, { -20578, 10, -4 }, { -27638, 10, -4 }, { -27065, 10, -4 }, { -16465, 10, -4 }, { -28, 10, -4 }, { -13427, 10, -4 }, { 33335, 10, -4 }, { 23185, 10, -4 }, { 17897, 10, -4 } }, y { { -6166, 10, -4 }, { 5662, 10, -4 }, { -2799, 10, -4 }, { -18995, 10, -4 }, { 2591, 10, -4 }, { 10659, 10, -4 }, { 9048, 10, -4 }, { -8506, 10, -4 }, { 13973, 10, -4 }, { -1098, 10, -4 }, { -11538, 10, -4 }, { -27157, 10, -4 }, { -17664, 10, -4 }, { -22313, 10, -4 }, { -1341, 10, -4 }, { 11687, 10, -4 }, { -4714, 10, -4 }, { 19079, 10, -4 }, { 14279, 10, -4 }, { 2884, 10, -4 }, { 9995, 10, -4 }, { 7754, 10, -4 }, { 18446, 10, -4 } }, z { { -3185, 10, -4 }, { -2262, 10, -4 }, { 2375, 10, -4 }, { 3591, 10, -4 }, { -823, 10, -3 }, { 12141, 10, -4 }, { -4428, 10, -4 }, { -13856, 10, -4 }, { -8164, 10, -4 }, { 13193, 10, -4 }, { 936, 10, -4 }, { 2127, 10, -4 }, { 14372, 10, -4 }, { -659, 10, -4 }, { -18401, 10, -4 }, { -8746, 10, -4 }, { -2225, 10, -4 }, { 1244, 10, -3 }, { 16337, 10, -4 }, { 18734, 10, -4 }, { -957, 10, -4 }, { -15295, 10, -4 }, { -2126, 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 "0009BC5F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 76588, 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 { 15228, 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 { "18185500 45 17839452293919559739", "20096714 4 18340774723820476460", "21040471 1 18335695057383104558", "23211744 41 16660914466388344381", "23552333 60 18053931867118864809", "24536 1 18272380779978069396", "29004967 10 17969788484181315617", "5084963 1 18269548360557225550", "5943 1 13165740857527112099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 265, 10, -2 }, { 153, 10, -2 }, { 1, 10, 0 }, { 73, 10, -2 }, { 71, 10, -2 }, { -17, 10, -2 }, { -91, 10, -2 }, { 65, 10, -2 }, { -5, 10, -2 }, { -3, 10, -1 }, { -34, 10, -2 }, { -23, 10, -2 }, { -21, 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 { 250825, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 98, 10, 0 } } } } }, 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 { 2, 5, 6, 3, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 2, 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", "1 4 hydrophobe", "1 7 hydrophobe", "3 2 5 6 hydrophobe" } } }, count { heavy-atom 7, 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 } } }