PC-Compounds ::= { { id { id cid 62465 }, 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 { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11 }, aid2 { 7, 11, 8, 23, 4, 5, 6, 9, 12, 13, 7, 14, 10, 15, 8, 10, 17, 18, 19, 16, 20, 21, 22 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 23 }, conformers { { x { { 20562, 10, -4 }, { 25412, 10, -4 }, { -13282, 10, -4 }, { -27195, 10, -4 }, { -27, 10, -2 }, { -10849, 10, -4 }, { 10314, 10, -4 }, { 12746, 10, -4 }, { -34392, 10, -4 }, { 2165, 10, -4 }, { 17218, 10, -4 }, { -32944, 10, -4 }, { -27073, 10, -4 }, { -5203, 10, -4 }, { -19008, 10, -4 }, { 3918, 10, -4 }, { -29136, 10, -4 }, { -44548, 10, -4 }, { -35094, 10, -4 }, { 13018, 10, -4 }, { 10737, 10, -4 }, { 26554, 10, -4 }, { 25172, 10, -4 } }, y { { -12312, 10, -4 }, { 14993, 10, -4 }, { 1015, 10, -4 }, { -396, 10, -3 }, { -803, 10, -3 }, { 14713, 10, -4 }, { -3376, 10, -4 }, { 10324, 10, -4 }, { -6603, 10, -4 }, { 19368, 10, -4 }, { -26132, 10, -4 }, { 3306, 10, -4 }, { -13153, 10, -4 }, { -18556, 10, -4 }, { 21861, 10, -4 }, { 30066, 10, -4 }, { -14163, 10, -4 }, { -10219, 10, -4 }, { 2516, 10, -4 }, { -28496, 10, -4 }, { -29393, 10, -4 }, { -31783, 10, -4 }, { 24707, 10, -4 } }, z { { 704, 10, -4 }, { 2666, 10, -4 }, { -2924, 10, -4 }, { -4945, 10, -4 }, { -2035, 10, -4 }, { -1935, 10, -4 }, { -156, 10, -4 }, { 834, 10, -4 }, { 8255, 10, -4 }, { -55, 10, -4 }, { -408, 10, -4 }, { -10823, 10, -4 }, { -10933, 10, -4 }, { -2851, 10, -4 }, { -2596, 10, -4 }, { 703, 10, -4 }, { 14186, 10, -4 }, { 6361, 10, -4 }, { 14279, 10, -4 }, { -10244, 10, -4 }, { 78, 10, -2 }, { 491, 10, -4 }, { 3118, 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 "0000F40100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 327565, 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 18264203789064089521", "12423570 1 15106588457913052109", "161256 15 18411422786785256636", "16945 1 18339355387358259765", "193761 8 18267300920051397916", "20201158 50 18261108625456600539", "20645477 70 18410845565294197727", "20871998 184 17697025951393650790", "20871998 22 18269844107520856990", "21040471 1 17618217746776763100", "23552423 10 18262801757087918308", "241688 4 18192429662783275832", "2748010 2 18338506431095192900", "29004967 10 18262236724297099313", "528862 383 18337383932818175251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 4, 10, 0 }, { 231, 10, -2 }, { 71, 10, -2 }, { 244, 10, -2 }, { 45, 10, -2 }, { 3, 10, -2 }, { 127, 10, -2 }, { 64, 10, -2 }, { -165, 10, -2 }, { 4, 10, -2 }, { 3, 10, -1 }, { 5, 10, -2 }, { 26, 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 { 439543, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1253, 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 "2010.05.05" }, value ivec { 6, 3, 9, 12, 10, 7, 4, 5, 8, 11, 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 { "14", "1 -0.36", "10 -0.15", "11 0.28", "14 0.15", "15 0.15", "16 0.15", "2 -0.53", "23 0.45", "3 -0.14", "4 0.14", "5 -0.15", "6 -0.15", "7 0.08", "8 0.08" } }, { 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 1 acceptor", "1 2 donor", "1 9 hydrophobe", "6 3 5 6 7 8 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 } } }