PC-Compounds ::= { { id { id cid 15907 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 4, 5, 6, 20, 6, 12, 13, 7, 8, 14, 15, 9, 16, 10, 17, 11, 18, 11, 19 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 4313, 10, -3 }, { -13754, 10, -4 }, { -4663, 10, -3 }, { -23195, 10, -4 }, { -569, 10, -4 }, { -37217, 10, -4 }, { 3192, 10, -4 }, { 9182, 10, -4 }, { 16705, 10, -4 }, { 22696, 10, -4 }, { 26458, 10, -4 }, { -22103, 10, -4 }, { -21987, 10, -4 }, { -38983, 10, -4 }, { -38838, 10, -4 }, { -3822, 10, -4 }, { 631, 10, -3 }, { 19502, 10, -4 }, { 30185, 10, -4 }, { -45295, 10, -4 } }, y { { 667, 10, -3 }, { -7886, 10, -4 }, { 7701, 10, -4 }, { 2812, 10, -4 }, { -4513, 10, -4 }, { -2962, 10, -4 }, { 8918, 10, -4 }, { -14488, 10, -4 }, { 12376, 10, -4 }, { -11031, 10, -4 }, { 2402, 10, -4 }, { 895, 10, -3 }, { 9138, 10, -4 }, { -9514, 10, -4 }, { -8925, 10, -4 }, { 17189, 10, -4 }, { -24967, 10, -4 }, { 22881, 10, -4 }, { -18909, 10, -4 }, { 12626, 10, -4 } }, z { { -4, 10, -3 }, { 49, 10, -4 }, { 48, 10, -4 }, { 56, 10, -4 }, { 3, 10, -3 }, { -165, 10, -4 }, { 18, 10, -4 }, { 21, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -13, 10, -4 }, { 9091, 10, -4 }, { -8834, 10, -4 }, { 843, 10, -3 }, { -9201, 10, -4 }, { 41, 10, -4 }, { 3, 10, -3 }, { -9, 10, -4 }, { -7, 10, -4 }, { 8325, 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 "00003E2300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 298079, 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 { "10219947 1 18410295800130258214", "11062470 55 18411418418676805464", "11401426 45 18272365399747700608", "11471102 20 18410853243951417461", "12346645 6 18271807895644220190", "12932764 1 16844996949341431537", "13380535 76 18409731785120373810", "13922767 16 18341610447057417016", "14325111 11 18410855482040893639", "14911166 2 18341341058640644012", "14993402 34 17489870448801317252", "15775835 57 18342175591670262479", "20201158 50 18335140886226960667", "20279233 1 17821736035260960203", "20606313 2 18411136930831134156", "20645477 70 18340767031650633359", "20871998 22 17982170020213607246", "23235685 24 18409724097455474320", "23402539 116 17775560953077256597", "23402655 69 18342451509487027277", "366044 4 18411136969992352426", "449060 62 18412265025698276154", "4990 188 17917439734823716356", "528886 8 18411695517409006186", "53812653 166 18341326786258604016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21651, 10, -2 }, { 744, 10, -2 }, { 131, 10, -2 }, { 6, 10, -1 }, { 527, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -194, 10, -2 }, { -2, 10, -2 }, { -5, 10, -1 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 431043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1296, 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 "2010.05.05" }, value ivec { 3, 4, 5, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "10 -0.15", "11 0.18", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.4", "3 -0.68", "4 0.28", "5 0.08", "6 0.28", "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 { 3, 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 acceptor", "1 3 donor", "6 5 7 8 9 10 11 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 1 } } }