PC-Compounds ::= { { id { id cid 5526432 }, 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 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 14 }, aid2 { 13, 3, 4, 10, 5, 15, 12, 16, 9, 9, 14, 11, 14, 13, 24, 25, 11, 17, 18, 19, 13, 20, 21, 22, 23 }, order { double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 3, right 9, rtop 11, rbottom 6, parity opposite, 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 }, conformers { { x { { 38026, 10, -4 }, { -26812, 10, -4 }, { -16588, 10, -4 }, { -39837, 10, -4 }, { -4397, 10, -4 }, { 3624, 10, -4 }, { 25817, 10, -4 }, { 19637, 10, -4 }, { 5156, 10, -4 }, { -2432, 10, -3 }, { 19509, 10, -4 }, { -42411, 10, -4 }, { 26698, 10, -4 }, { 15898, 10, -4 }, { -16881, 10, -4 }, { -39907, 10, -4 }, { -15016, 10, -4 }, { -23884, 10, -4 }, { -32271, 10, -4 }, { -52758, 10, -4 }, { -3602, 10, -3 }, { -41396, 10, -4 }, { 18528, 10, -4 }, { 23642, 10, -4 }, { 10281, 10, -4 } }, y { { -10637, 10, -4 }, { -7042, 10, -4 }, { 2454, 10, -4 }, { -837, 10, -4 }, { -331, 10, -3 }, { 18365, 10, -4 }, { 12748, 10, -4 }, { -22116, 10, -4 }, { 5047, 10, -4 }, { -11619, 10, -4 }, { 173, 10, -3 }, { 3761, 10, -4 }, { -10913, 10, -4 }, { 2237, 10, -3 }, { 1046, 10, -3 }, { 72, 10, -2 }, { -17377, 10, -4 }, { -3407, 10, -4 }, { -18472, 10, -4 }, { 7302, 10, -4 }, { 12136, 10, -4 }, { -4364, 10, -4 }, { 32806, 10, -4 }, { -3138, 10, -3 }, { -21623, 10, -4 } }, z { { 6954, 10, -4 }, { -1116, 10, -4 }, { 2138, 10, -4 }, { -872, 10, -4 }, { 2573, 10, -4 }, { -2319, 10, -4 }, { -2529, 10, -4 }, { -1493, 10, -4 }, { 292, 10, -4 }, { -14804, 10, -4 }, { 97, 10, -4 }, { 12741, 10, -4 }, { 2223, 10, -4 }, { -3881, 10, -4 }, { -4176, 10, -4 }, { -7152, 10, -4 }, { -15541, 10, -4 }, { -22081, 10, -4 }, { -18008, 10, -4 }, { 13338, 10, -4 }, { 15742, 10, -4 }, { 20028, 10, -4 }, { -6161, 10, -4 }, { -458, 10, -4 }, { -5401, 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 "005453A000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 345781, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35939, 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 { "10130415 120 18412263930386741833", "10922523 26 18334571309392306869", "11471102 20 18335136513992399365", "12346645 6 18409732897706515236", "12932764 1 17702668911703106697", "14144814 61 18342178886268913521", "14251717 144 18410004464025018422", "14252887 29 18339927013398969762", "15279307 12 18200031892541988207", "15442244 35 18339366253710077145", "17041 49 18343025488600063937", "19422 9 18341614867027079367", "20339313 130 18335707126077851521", "20645477 70 18334286583135947967", "20871998 22 18268151950989215406", "2255824 54 18337394953946908532", "22802520 49 17823119173301398549", "23598291 2 18272932769053613079", "2748010 2 17908135482709218518", "6049 1 17240195556353777405", "7364860 26 18340204189108116128", "84936 182 17914053363201111080", "9939556 21 18271524303443570975" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24738, 10, -2 }, { 687, 10, -2 }, { 196, 10, -2 }, { 94, 10, -2 }, { 552, 10, -2 }, { 28, 10, -2 }, { 9, 10, -2 }, { -136, 10, -2 }, { -162, 10, -2 }, { -174, 10, -2 }, { 34, 10, -2 }, { 8, 10, -1 }, { -15, 10, -2 }, { -99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 500846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1473, 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 "2012.02.08" }, value ivec { 3, 76, 57, 40, 36, 33, 75, 32, 73, 72, 18, 31, 53, 25, 19, 48, 61, 34, 80, 44, 55, 38, 37, 16, 10, 39, 27, 21, 46, 6, 68, 9, 54, 43, 30, 42, 23, 79, 50, 78, 82, 24, 13, 58, 49, 22, 14, 15, 59, 35, 62, 70, 26, 60, 77, 20, 67, 51, 71, 69, 81, 84, 8, 64, 29, 65, 45, 28, 41, 17, 5, 11, 66, 63, 47, 7, 83, 4, 56, 12, 74, 2, 52, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.27", "11 0.45", "12 0.27", "13 0.63", "14 0.6", "15 0.36", "16 0.36", "2 -0.27", "23 0.06", "24 0.37", "25 0.37", "3 -0.31", "4 -0.63", "5 -0.5", "6 -0.66", "7 -0.66", "8 -0.8", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "7", "1 1 acceptor", "1 4 donor", "1 7 acceptor", "1 8 donor", "3 5 6 9 cation", "3 6 7 14 cation", "5 6 7 9 11 14 rings" } } }, count { heavy-atom 14, 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 9 } } }