PC-Compounds ::= { { id { id cid 5377784 }, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20 }, aid2 { 13, 19, 20, 5, 6, 7, 8, 10, 11, 12, 10, 13, 14, 20, 15, 21, 22, 16, 23, 24, 17, 18, 25, 26, 27, 28, 29, 30, 31, 19, 32, 19, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 9, right 20, rtop 3, rbottom 34, parity same, type planar } }, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -19621, 10, -4 }, { -49012, 10, -4 }, { 13586, 10, -4 }, { 12918, 10, -4 }, { 10283, 10, -4 }, { 27682, 10, -4 }, { 15489, 10, -4 }, { 2243, 10, -4 }, { -12635, 10, -4 }, { -523, 10, -4 }, { 38286, 10, -4 }, { 19525, 10, -4 }, { -21712, 10, -4 }, { -14571, 10, -4 }, { 51008, 10, -4 }, { 21307, 10, -4 }, { -33008, 10, -4 }, { -25863, 10, -4 }, { -35082, 10, -4 }, { -3, 10, -2 }, { 35958, 10, -4 }, { 39632, 10, -4 }, { 11842, 10, -4 }, { 28917, 10, -4 }, { -7601, 10, -4 }, { 59412, 10, -4 }, { 53425, 10, -4 }, { 49797, 10, -4 }, { 24375, 10, -4 }, { 28858, 10, -4 }, { 11975, 10, -4 }, { -40212, 10, -4 }, { -27368, 10, -4 }, { -8809, 10, -4 } }, y { { 25219, 10, -4 }, { -18629, 10, -4 }, { 33044, 10, -4 }, { -3586, 10, -4 }, { 11148, 10, -4 }, { -2276, 10, -4 }, { -12723, 10, -4 }, { -8606, 10, -4 }, { 6382, 10, -4 }, { 14203, 10, -4 }, { 2396, 10, -4 }, { -26181, 10, -4 }, { 10587, 10, -4 }, { -54, 10, -2 }, { 2782, 10, -4 }, { -3269, 10, -3 }, { 2828, 10, -4 }, { -13158, 10, -4 }, { -9046, 10, -4 }, { 23708, 10, -4 }, { 12447, 10, -4 }, { -4231, 10, -4 }, { -31466, 10, -4 }, { -26502, 10, -4 }, { -8687, 10, -4 }, { 6394, 10, -4 }, { -7188, 10, -4 }, { 9326, 10, -4 }, { -43133, 10, -4 }, { -27357, 10, -4 }, { -32302, 10, -4 }, { 6013, 10, -4 }, { -2237, 10, -3 }, { 26401, 10, -4 } }, z { { -1501, 10, -3 }, { -4832, 10, -4 }, { 19932, 10, -4 }, { -7048, 10, -4 }, { -873, 10, -4 }, { -13591, 10, -4 }, { 6084, 10, -4 }, { -16348, 10, -4 }, { 3558, 10, -4 }, { 6692, 10, -4 }, { -5436, 10, -4 }, { 4245, 10, -4 }, { -6034, 10, -4 }, { 10614, 10, -4 }, { -13632, 10, -4 }, { 17796, 10, -4 }, { -864, 10, -3 }, { 8008, 10, -4 }, { -1619, 10, -4 }, { 16136, 10, -4 }, { -179, 10, -3 }, { 3159, 10, -4 }, { -1486, 10, -4 }, { -1357, 10, -4 }, { 18275, 10, -4 }, { -7639, 10, -4 }, { -17461, 10, -4 }, { -22328, 10, -4 }, { 16744, 10, -4 }, { 23664, 10, -4 }, { 23512, 10, -4 }, { -16145, 10, -4 }, { 13579, 10, -4 }, { 2226, 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 "00520EF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 374048, 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 { 10148, 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 { "10366900 7 18334574689389130851", "108231 29 18270414904827479424", "11370993 70 17749674077351876798", "12553582 1 18131624587103880399", "12788726 201 17843124692969530273", "14787075 74 18268720574689133572", "16945 1 18186812378193879709", "1813 80 16773259356169164412", "200 152 18412833494442118974", "20645477 70 17916013758858940023", "21061003 4 17988934387319250817", "21501502 16 18188487948141878095", "23402539 116 17774735181691023764", "23419403 2 16741643947052156427", "23558518 356 17049367333103543253", "23559900 14 17976521837661178170", "3286 77 17987243403081747981", "34934 24 17986132737112681233", "474 4 9222964672867469455", "5845 1 14096366751805145232", "81228 2 17127043500163306881" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39757, 10, -2 }, { 732, 10, -2 }, { 346, 10, -2 }, { 178, 10, -2 }, { 55, 10, -2 }, { 26, 10, -2 }, { 29, 10, -2 }, { -334, 10, -2 }, { -339, 10, -2 }, { 104, 10, -2 }, { 22, 10, -1 }, { 101, 10, -2 }, { 63, 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 { 767528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2449, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 64, 17, 40, 20, 23, 18, 11, 70, 33, 9, 75, 73, 35, 39, 77, 12, 7, 56, 67, 49, 37, 66, 60, 19, 2, 59, 38, 51, 72, 55, 46, 53, 26, 32, 31, 36, 15, 25, 3, 79, 63, 24, 58, 34, 45, 16, 4, 54, 62, 52, 44, 14, 68, 47, 61, 57, 69, 6, 28, 78, 50, 29, 41, 30, 43, 65, 22, 27, 76, 21, 48, 42, 13, 10, 5, 74, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.05", "11 0.28", "12 0.28", "13 0.18", "14 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 -0.01", "25 0.15", "3 -0.14", "32 0.15", "33 0.15", "34 0.15", "4 1.51", "5 -0.35", "6 -0.55", "7 -0.55", "8 -0.7", "9 0.03" } }, { 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 { 7, 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 { "2", "1 8 acceptor", "6 9 13 14 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }