PC-Compounds ::= { { id { id cid 442653 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 18, 22, 19, 23, 20, 21, 10, 11, 7, 10, 11, 8, 24, 25, 9, 26, 27, 12, 28, 12, 14, 29, 15, 16, 17, 15, 30, 31, 19, 32, 18, 33, 20, 20, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 11, lbottom 30, right 15, rtop 13, rbottom 31, parity any, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 4506, 10, -3 }, { 27717, 10, -4 }, { 49351, 10, -4 }, { -27802, 10, -4 }, { -27229, 10, -4 }, { -37949, 10, -4 }, { -51107, 10, -4 }, { -60804, 10, -4 }, { -6056, 10, -3 }, { -375, 10, -2 }, { -26823, 10, -4 }, { -50047, 10, -4 }, { 10846, 10, -4 }, { -1374, 10, -3 }, { -288, 10, -3 }, { 12788, 10, -4 }, { 21538, 10, -4 }, { 34531, 10, -4 }, { 2578, 10, -3 }, { 36652, 10, -4 }, { 53482, 10, -4 }, { 50532, 10, -4 }, { 28162, 10, -4 }, { -50175, 10, -4 }, { -54949, 10, -4 }, { -58186, 10, -4 }, { -70905, 10, -4 }, { -69306, 10, -4 }, { -50117, 10, -4 }, { -13637, 10, -4 }, { -3675, 10, -4 }, { 4596, 10, -4 }, { 19971, 10, -4 }, { 48052, 10, -4 }, { 6412, 10, -3 }, { 52272, 10, -4 }, { 58873, 10, -4 }, { 54293, 10, -4 }, { 4301, 10, -3 }, { 36344, 10, -4 }, { 18636, 10, -4 }, { 29912, 10, -4 } }, y { { -19719, 10, -4 }, { 24917, 10, -4 }, { 7645, 10, -4 }, { 11842, 10, -4 }, { -2474, 10, -3 }, { -436, 10, -3 }, { -1007, 10, -3 }, { 324, 10, -4 }, { 12507, 10, -4 }, { 7625, 10, -4 }, { -1254, 10, -3 }, { 15667, 10, -4 }, { -734, 10, -3 }, { -5736, 10, -4 }, { -12681, 10, -4 }, { 6376, 10, -4 }, { -1614, 10, -3 }, { -11085, 10, -4 }, { 11432, 10, -4 }, { 2703, 10, -4 }, { 15874, 10, -4 }, { -23868, 10, -4 }, { 31367, 10, -4 }, { -183, 10, -2 }, { -14321, 10, -4 }, { 3135, 10, -4 }, { -3909, 10, -4 }, { 1894, 10, -3 }, { 2459, 10, -3 }, { 4472, 10, -4 }, { -22991, 10, -4 }, { 13483, 10, -4 }, { -269, 10, -2 }, { 13574, 10, -4 }, { 14027, 10, -4 }, { 26425, 10, -4 }, { -30652, 10, -4 }, { -15266, 10, -4 }, { -2921, 10, -3 }, { 27369, 10, -4 }, { 30142, 10, -4 }, { 42035, 10, -4 } }, z { { 2043, 10, -4 }, { 1268, 10, -4 }, { 2115, 10, -4 }, { -13828, 10, -4 }, { 4274, 10, -4 }, { -79, 10, -4 }, { 2951, 10, -4 }, { 8344, 10, -4 }, { -235, 10, -4 }, { -7534, 10, -4 }, { 2693, 10, -4 }, { -7852, 10, -4 }, { 747, 10, -4 }, { 3611, 10, -4 }, { 262, 10, -4 }, { 773, 10, -4 }, { 117, 10, -3 }, { 163, 10, -3 }, { 1231, 10, -4 }, { 1662, 10, -4 }, { -8771, 10, -4 }, { -10456, 10, -4 }, { 1398, 10, -3 }, { 10126, 10, -4 }, { -6415, 10, -4 }, { 1861, 10, -3 }, { 8541, 10, -4 }, { -254, 10, -4 }, { -14014, 10, -4 }, { 721, 10, -3 }, { -3111, 10, -4 }, { 218, 10, -4 }, { 1169, 10, -4 }, { -18005, 10, -4 }, { -10533, 10, -4 }, { -6167, 10, -4 }, { -846, 10, -3 }, { -16081, 10, -4 }, { -16347, 10, -4 }, { 20053, 10, -4 }, { 19231, 10, -4 }, { 12347, 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 "0006C11D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953536, 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 { 35533, 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 { "11045977 3 18334012770697131565", "11405975 8 18408881854205621099", "11595378 159 16298651824744303565", "12236239 1 17489305270213653739", "12403259 415 18040431049804066109", "12596602 18 15068621612678801173", "12616971 3 17988918973029454111", "12788726 201 17703799067891450489", "13402501 40 18334293145713990557", "13533116 47 18060138704568028082", "13878862 14 18265873852948651253", "14341114 176 18335707122025503277", "14933364 13 18335145276073810243", "15081414 286 18409168814019352268", "15183329 4 18342462495401291083", "15196674 1 18335419062985117151", "1601671 61 18336263526897333764", "17349148 13 17203614769747703466", "17844677 252 18412269406886645507", "18335252 114 18271236111428595085", "20645477 56 18334010618876344131", "20645477 70 18343306938092125742", "20832881 197 18261954034034925202", "21033648 29 17968079912037385973", "21065198 57 18409166644934020211", "21279426 13 18337671888895274180", "21421861 104 17604693496790141970", "22122407 14 17917445220125214705", "221357 26 18339358574107968453", "22289505 5 18413672409678283220", "23402655 69 18413386557496953654", "23559900 14 18342452630078067034", "29717793 49 17632018550836189734", "3004659 81 18334016052173789694", "335352 9 18410292471953162470", "350125 39 18408605855106451621", "3545911 37 18409731793699343177", "4073 2 17968383449675637866", "4214541 1 18408322185860278235", "5104073 3 18334855039411393355", "5281201 14 18410292510195911158", "543358 83 18408885118607378786", "633830 44 18187077377750461026", "90127 26 18041287603342261099", "9995097 60 18411136960922285659", "9996256 80 18409729586756481715" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 439, 10, 0 }, { 1506, 10, -2 }, { 277, 10, -2 }, { 95, 10, -2 }, { 1023, 10, -2 }, { 73, 10, -2 }, { 7, 10, -2 }, { 2, 10, 0 }, { 127, 10, -2 }, { -307, 10, -2 }, { -33, 10, -2 }, { 1, 10, -2 }, { 34, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 923671, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 248, 10, 0 } } } } }, 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, 30, 27, 26, 3, 29, 31, 7, 6, 19, 14, 8, 18, 24, 20, 22, 28, 10, 12, 23, 4, 21, 17, 5, 15, 16, 25, 2, 9, 13, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.62", "11 0.62", "12 -0.14", "13 0.03", "14 -0.14", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 0.28", "22 0.28", "23 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 0.3", "8 0.14", "9 -0.29" } }, { 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 { 66, 10, -1 } }, { 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }