PC-Compounds ::= { { id { id cid 737139 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { cl, s, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 6, 11, 5, 11, 13, 11, 17, 18, 6, 7, 8, 9, 12, 10, 14, 10, 15, 16 }, order { single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -9169, 10, -4 }, { 3786, 10, -3 }, { 11749, 10, -4 }, { 2388, 10, -3 }, { -1528, 10, -4 }, { -12008, 10, -4 }, { -4181, 10, -4 }, { -25142, 10, -4 }, { -17316, 10, -4 }, { -27797, 10, -4 }, { 23651, 10, -4 }, { 3743, 10, -4 }, { 12813, 10, -4 }, { -33424, 10, -4 }, { -19391, 10, -4 }, { -38024, 10, -4 }, { 32498, 10, -4 }, { 15582, 10, -4 } }, y { { -26701, 10, -4 }, { -2954, 10, -4 }, { -5094, 10, -4 }, { 10326, 10, -4 }, { -771, 10, -4 }, { -975, 10, -3 }, { 12856, 10, -4 }, { -5103, 10, -4 }, { 17503, 10, -4 }, { 8525, 10, -4 }, { 1163, 10, -4 }, { 20071, 10, -4 }, { -14538, 10, -4 }, { -11967, 10, -4 }, { 28107, 10, -4 }, { 12143, 10, -4 }, { 14958, 10, -4 }, { 12728, 10, -4 } }, z { { -2258, 10, -4 }, { 6931, 10, -4 }, { 223, 10, -3 }, { -11047, 10, -4 }, { 1523, 10, -4 }, { -497, 10, -4 }, { 2875, 10, -4 }, { -1166, 10, -4 }, { 2205, 10, -4 }, { 184, 10, -4 }, { -98, 10, -3 }, { 4675, 10, -4 }, { 5876, 10, -4 }, { -2738, 10, -4 }, { 3308, 10, -4 }, { -326, 10, -4 }, { -13733, 10, -4 }, { -1636, 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 "000B3F7300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 375444, 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 { 20334, 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 { "12716758 59 18343586226529094738", "13024252 1 14707207699764079321", "13380535 76 18341327795106835759", "14325111 11 18339922610846143728", "15669948 3 18339363084208588694", "15775835 57 18336548213945092512", "16945 1 18341336672962082793", "17846911 113 18271802393680285721", "193761 8 17763742496348935273", "20645464 45 17703785920684722824", "20645476 183 18041576817781551886", "20871998 184 18129946800789311487", "21040471 1 18340768148114705107", "23402539 116 18272074003232960799", "23552423 10 18051134688052663511", "23559900 14 18201998812302943866", "2748010 2 18195536891412523471", "305870 269 18121215377015468890", "369184 2 18410572889950764432", "6333449 129 18343577447483956041", "7364860 26 17767402379262467231", "75552 356 18411976983758761450", "9939556 21 18260267494792621934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22213, 10, -2 }, { 502, 10, -2 }, { 205, 10, -2 }, { 77, 10, -2 }, { 438, 10, -2 }, { 115, 10, -2 }, { 7, 10, -2 }, { -66, 10, -2 }, { -4, 10, -1 }, { -129, 10, -2 }, { 11, 10, -2 }, { 39, 10, -2 }, { -9, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 438855, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1342, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 19, 14, 17, 18, 8, 16, 13, 9, 15, 2, 4, 10, 6, 5, 11, 12, 7, 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 { "18", "1 -0.18", "10 -0.15", "11 0.5", "12 0.15", "13 0.37", "14 0.15", "15 0.15", "16 0.15", "17 0.37", "18 0.37", "2 -0.38", "3 -0.55", "4 -0.8", "5 0.12", "6 0.18", "7 -0.15", "8 -0.15", "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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 3 } } }