PC-Compounds ::= { { id { id cid 68984737 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { f, f, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 32, 32 }, aid2 { 31, 31, 13, 19, 11, 22, 15, 31, 24, 30, 23, 12, 23, 42, 11, 14, 11, 16, 17, 14, 33, 34, 15, 18, 22, 16, 35, 18, 36, 37, 20, 38, 39, 26, 40, 41, 23, 24, 25, 43, 27, 28, 44, 45, 46, 47, 29, 48, 29, 49, 50, 32, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 47392, 10, -4 }, { 27204, 10, -4 }, { 57771, 10, -4 }, { 1495, 10, -4 }, { 42298, 10, -4 }, { -42068, 10, -4 }, { -30899, 10, -4 }, { -37057, 10, -4 }, { -321, 10, -3 }, { 19059, 10, -4 }, { 5613, 10, -4 }, { -26405, 10, -4 }, { 4506, 10, -3 }, { -14039, 10, -4 }, { 37296, 10, -4 }, { 24294, 10, -4 }, { 26825, 10, -4 }, { 39825, 10, -4 }, { 62662, 10, -4 }, { 72873, 10, -4 }, { -49964, 10, -4 }, { -11225, 10, -4 }, { -38367, 10, -4 }, { -51337, 10, -4 }, { -59561, 10, -4 }, { 78429, 10, -4 }, { -62304, 10, -4 }, { -70528, 10, -4 }, { -71898, 10, -4 }, { -35303, 10, -4 }, { 37443, 10, -4 }, { -21371, 10, -4 }, { -30166, 10, -4 }, { -24486, 10, -4 }, { 17981, 10, -4 }, { 23122, 10, -4 }, { 45612, 10, -4 }, { 54608, 10, -4 }, { 67347, 10, -4 }, { 68264, 10, -4 }, { 81047, 10, -4 }, { -43716, 10, -4 }, { -16574, 10, -4 }, { -58619, 10, -4 }, { 83392, 10, -4 }, { 70471, 10, -4 }, { 85765, 10, -4 }, { -63557, 10, -4 }, { -78005, 10, -4 }, { -80448, 10, -4 }, { -40899, 10, -4 }, { -34567, 10, -4 }, { 34504, 10, -4 }, { -15954, 10, -4 }, { -21812, 10, -4 }, { -15698, 10, -4 } }, y { { 39424, 10, -4 }, { 3331, 10, -3 }, { -4679, 10, -4 }, { -10932, 10, -4 }, { 17602, 10, -4 }, { -17593, 10, -4 }, { 18226, 10, -4 }, { 7272, 10, -4 }, { 9105, 10, -4 }, { -153, 10, -3 }, { -481, 10, -4 }, { 12541, 10, -4 }, { -3567, 10, -4 }, { 465, 10, -3 }, { 7615, 10, -4 }, { 8632, 10, -4 }, { -12711, 10, -4 }, { -13729, 10, -4 }, { -17862, 10, -4 }, { -17351, 10, -4 }, { 4607, 10, -4 }, { -7514, 10, -4 }, { 10641, 10, -4 }, { -924, 10, -3 }, { 12986, 10, -4 }, { -31109, 10, -4 }, { -14707, 10, -4 }, { 7519, 10, -4 }, { -6328, 10, -4 }, { -26473, 10, -4 }, { 30765, 10, -4 }, { -2909, 10, -3 }, { 12705, 10, -4 }, { 22924, 10, -4 }, { 17118, 10, -4 }, { -20802, 10, -4 }, { -22462, 10, -4 }, { -24656, 10, -4 }, { -21656, 10, -4 }, { -13018, 10, -4 }, { -1058, 10, -3 }, { 884, 10, -4 }, { -1452, 10, -3 }, { 23792, 10, -4 }, { -35473, 10, -4 }, { -37914, 10, -4 }, { -30438, 10, -4 }, { -25473, 10, -4 }, { 14042, 10, -4 }, { -10584, 10, -4 }, { -35873, 10, -4 }, { -22188, 10, -4 }, { 3279, 10, -3 }, { -36043, 10, -4 }, { -33274, 10, -4 }, { -19747, 10, -4 } }, z { { -10123, 10, -4 }, { -15406, 10, -4 }, { -3168, 10, -4 }, { 24321, 10, -4 }, { -9231, 10, -4 }, { -1349, 10, -4 }, { -4926, 10, -4 }, { 14555, 10, -4 }, { 14949, 10, -4 }, { 11511, 10, -4 }, { 16634, 10, -4 }, { 22856, 10, -4 }, { 1606, 10, -4 }, { 22087, 10, -4 }, { -1433, 10, -4 }, { 3518, 10, -4 }, { 14552, 10, -4 }, { 9598, 10, -4 }, { -5559, 10, -4 }, { -1682, 10, -3 }, { -5855, 10, -4 }, { 27794, 10, -4 }, { 1201, 10, -4 }, { -6834, 10, -4 }, { -11536, 10, -4 }, { -20035, 10, -4 }, { -13497, 10, -4 }, { -18199, 10, -4 }, { -19181, 10, -4 }, { -10224, 10, -4 }, { -6894, 10, -4 }, { -491, 10, -3 }, { 33143, 10, -4 }, { 19918, 10, -4 }, { 1017, 10, -4 }, { 20796, 10, -4 }, { 12456, 10, -4 }, { -8643, 10, -4 }, { 3596, 10, -4 }, { -25779, 10, -4 }, { -14067, 10, -4 }, { 18809, 10, -4 }, { 34029, 10, -4 }, { -10824, 10, -4 }, { -11308, 10, -4 }, { -23227, 10, -4 }, { -2813, 10, -3 }, { -1427, 10, -3 }, { -22616, 10, -4 }, { -24352, 10, -4 }, { -10783, 10, -4 }, { -20298, 10, -4 }, { 3466, 10, -4 }, { -11382, 10, -4 }, { 5199, 10, -4 }, { -4239, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C9FA100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 847584, 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 { 45676, 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 { "11135609 99 17274819130927556702", "13782708 43 16056883494731766122", "14211702 104 16414928426893875846", "14289585 56 18113618941795380470", "14415361 349 17915198836381762902", "14840074 17 16805593747406664055", "14931854 50 17749390304536008004", "15064981 194 17603883204044244789", "15082195 135 18269554008788042440", "15183329 4 18410292471974384550", "15510800 12 16415766331462233454", "15530120 55 18193553600058792287", "15575132 122 17531790357046354455", "1813 80 15554168168219053425", "19958102 18 18201720639122810599", "21033648 29 16153709863879816104", "21223535 225 17604412034186727645", "23559900 14 17773294929302474177", "23576562 1 18042135391806773150", "2838139 119 17168409507486641545", "3004659 81 18341884191008618435", "439807 62 16917065534258809227", "44317340 157 18113336427584582369", "5718773 13 16773794758355186742", "6086070 43 17603587448095378536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60469, 10, -2 }, { 2067, 10, -2 }, { 336, 10, -2 }, { 246, 10, -2 }, { 521, 10, -2 }, { 35, 10, -2 }, { 113, 10, -2 }, { -109, 10, -1 }, { -1715, 10, -2 }, { 438, 10, -2 }, { -226, 10, -2 }, { -45, 10, -2 }, { 53, 10, -2 }, { -85, 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 { 1286941, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 85, 16, 20, 66, 69, 51, 77, 35, 58, 31, 39, 62, 55, 8, 10, 68, 76, 28, 83, 22, 80, 82, 9, 33, 59, 42, 79, 32, 44, 49, 56, 25, 71, 5, 81, 23, 61, 78, 84, 21, 74, 50, 34, 70, 47, 7, 64, 43, 60, 18, 72, 37, 48, 2, 63, 38, 14, 46, 30, 12, 73, 3, 40, 57, 65, 45, 17, 15, 1, 29, 75, 13, 19, 27, 41, 67, 26, 54, 53, 52, 36, 11, 4, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.34", "10 0.05", "11 0.43", "12 0.48", "13 0.08", "14 0.05", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.34", "21 0.09", "22 -0.01", "23 0.54", "24 0.08", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.96", "35 0.15", "36 0.15", "37 0.15", "4 -0.28", "42 0.37", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "6 -0.36", "7 -0.57", "8 -0.73", "9 -0.57" } }, { 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 { 12, 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 { "9", "1 26 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 4 9 11 14 22 rings", "6 10 13 15 16 17 18 rings", "6 21 24 25 27 28 29 rings" } } }, count { heavy-atom 32, 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 2 } } }