PC-Compound ::= { id { id cid 2214 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 5, 12, 8, 22, 10, 6, 7, 10, 6, 8, 13, 9, 14, 9, 15, 11, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, double, double, single, single, single, double, single, double, 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, 22 }, conformers { { x { { -21694, 10, -4 }, { -28361, 10, -4 }, { 34536, 10, -4 }, { 1141, 10, -3 }, { -11991, 10, -4 }, { 1382, 10, -4 }, { 8063, 10, -4 }, { -15338, 10, -4 }, { -5311, 10, -4 }, { 25355, 10, -4 }, { 29088, 10, -4 }, { -27139, 10, -4 }, { 3623, 10, -4 }, { 15694, 10, -4 }, { -778, 10, -3 }, { 25895, 10, -4 }, { 24702, 10, -4 }, { 39972, 10, -4 }, { -31807, 10, -4 }, { -19348, 10, -4 }, { -34784, 10, -4 }, { -28762, 10, -4 } }, y { { 13316, 10, -4 }, { -13477, 10, -4 }, { -5751, 10, -4 }, { -16, 10, -2 }, { 3949, 10, -4 }, { 7897, 10, -4 }, { -15044, 10, -4 }, { -9494, 10, -4 }, { -18992, 10, -4 }, { 2512, 10, -4 }, { 17192, 10, -4 }, { 19492, 10, -4 }, { 18443, 10, -4 }, { -22627, 10, -4 }, { -29498, 10, -4 }, { 20753, 10, -4 }, { 23198, 10, -4 }, { 1821, 10, -3 }, { 12025, 10, -4 }, { 24895, 10, -4 }, { 26637, 10, -4 }, { -23107, 10, -4 } }, z { { 432, 10, -3 }, { 1099, 10, -4 }, { -1984, 10, -4 }, { 99, 10, -4 }, { 2399, 10, -4 }, { 2059, 10, -4 }, { -152, 10, -3 }, { 78, 10, -3 }, { -1178, 10, -4 }, { -256, 10, -4 }, { 1506, 10, -4 }, { -7326, 10, -4 }, { 3367, 10, -4 }, { -3059, 10, -4 }, { -2451, 10, -4 }, { 11335, 10, -4 }, { -6504, 10, -4 }, { 916, 10, -4 }, { -13828, 10, -4 }, { -12796, 10, -4 }, { -4158, 10, -4 }, { -201, 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 "000008A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 417427, 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 { 20297, 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 { "10608611 8 18412260670712565096", "11206711 2 18412261770134139151", "12932764 1 18041000609527688712", "13380535 21 18267598917819822899", "13380535 76 18267017267610449847", "14325111 11 18411702097314740792", "14897335 6 18338227142446486391", "15775835 57 18260553277510890476", "16945 1 18265615566215196730", "17844478 74 18263374744464507899", "18186145 218 18273222971520205504", "19973954 147 18339645645775147272", "20510252 161 18270965746777639033", "20653085 51 18336555957844798256", "20871998 184 18057331797231953527", "21028194 46 18411142437153150948", "21040471 1 18411700941657282354", "21501502 16 18337104558259969843", "21524375 3 18263078816991268293", "23402539 116 18269545212341364879", "23402655 69 18125706908602805317", "23552423 10 18335703870893658530", "23559900 14 18201163162154632022", "241688 4 17836359724272403235", "25 1 18122341277054440197", "2748010 2 18412550894278863614", "369184 2 18271810176250625242", "5084963 1 18201725088840323874", "528886 8 18339356349335761224", "6333449 129 18411698781389024173" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 471, 10, -2 }, { 214, 10, -2 }, { 67, 10, -2 }, { 168, 10, -2 }, { 13, 10, -2 }, { -3, 10, -2 }, { 162, 10, -2 }, { -28, 10, -2 }, { -87, 10, -2 }, { -19, 10, -2 }, { -12, 10, -2 }, { 1, 10, -1 }, { 37, 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 { 476474, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 132, 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 "2010.05.05" }, value ivec { 1, 5, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 -0.36", "10 0.42", "11 0.06", "12 0.28", "13 0.15", "14 0.15", "15 0.15", "2 -0.53", "22 0.45", "3 -0.57", "4 0.09", "5 0.08", "6 -0.15", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 12, 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 9 } }