PC-Compounds ::= { { id { id cid 4529140 }, 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 }, element { s, o, o, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 12, 21, 47, 21, 7, 13, 6, 7, 8, 10, 29, 30, 9, 31, 14, 15, 21, 32, 33, 16, 17, 18, 13, 19, 20, 16, 34, 17, 35, 36, 37, 24, 25, 22, 38, 23, 39, 23, 40, 41, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 8, rtop 9, 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, 43, 44, 45, 46, 47 }, conformers { { x { { 38617, 10, -4 }, { 10643, 10, -4 }, { 206, 10, -4 }, { 33909, 10, -4 }, { 14384, 10, -4 }, { 9027, 10, -4 }, { 28509, 10, -4 }, { 5494, 10, -4 }, { -9174, 10, -4 }, { 12948, 10, -4 }, { -36851, 10, -4 }, { 52119, 10, -4 }, { 47615, 10, -4 }, { -16126, 10, -4 }, { -15826, 10, -4 }, { -30042, 10, -4 }, { -29742, 10, -4 }, { -51287, 10, -4 }, { 65719, 10, -4 }, { 57076, 10, -4 }, { 72, 10, -2 }, { 74874, 10, -4 }, { 7063, 10, -3 }, { -5906, 10, -3 }, { -57425, 10, -4 }, { -72975, 10, -4 }, { -71342, 10, -4 }, { -79117, 10, -4 }, { 12566, 10, -4 }, { -188, 10, -3 }, { 9029, 10, -4 }, { 9117, 10, -4 }, { 23815, 10, -4 }, { -10937, 10, -4 }, { -104, 10, -2 }, { -35429, 10, -4 }, { -34893, 10, -4 }, { 69104, 10, -4 }, { 5387, 10, -3 }, { 85448, 10, -4 }, { 77895, 10, -4 }, { -54434, 10, -4 }, { -51514, 10, -4 }, { -7903, 10, -3 }, { -76124, 10, -4 }, { -89953, 10, -4 }, { 6858, 10, -4 } }, y { { 6354, 10, -4 }, { 47055, 10, -4 }, { 40271, 10, -4 }, { -12042, 10, -4 }, { -8, 10, -3 }, { 13924, 10, -4 }, { -2934, 10, -4 }, { -10005, 10, -4 }, { -9014, 10, -4 }, { 24093, 10, -4 }, { -7127, 10, -4 }, { -2513, 10, -4 }, { -11954, 10, -4 }, { -11357, 10, -4 }, { -5745, 10, -4 }, { -10407, 10, -4 }, { -4796, 10, -4 }, { -6137, 10, -4 }, { -1207, 10, -4 }, { -20375, 10, -4 }, { 37757, 10, -4 }, { -9663, 10, -4 }, { -1913, 10, -3 }, { -17383, 10, -4 }, { 6062, 10, -4 }, { -1643, 10, -3 }, { 7015, 10, -4 }, { -4231, 10, -4 }, { 17296, 10, -4 }, { 14088, 10, -4 }, { -20099, 10, -4 }, { 20867, 10, -4 }, { 25173, 10, -4 }, { -13918, 10, -4 }, { -3898, 10, -4 }, { -12253, 10, -4 }, { -2224, 10, -4 }, { 6161, 10, -4 }, { -27805, 10, -4 }, { -8818, 10, -4 }, { -25621, 10, -4 }, { -2697, 10, -3 }, { 14926, 10, -4 }, { -25186, 10, -4 }, { 16513, 10, -4 }, { -3489, 10, -4 }, { 55864, 10, -4 } }, z { { 11758, 10, -4 }, { -11979, 10, -4 }, { 6994, 10, -4 }, { -5696, 10, -4 }, { 2255, 10, -4 }, { 5063, 10, -4 }, { 1778, 10, -4 }, { -103, 10, -4 }, { -57, 10, -4 }, { -5653, 10, -4 }, { 4, 10, -3 }, { 5728, 10, -4 }, { -3548, 10, -4 }, { 11715, 10, -4 }, { -11782, 10, -4 }, { 11764, 10, -4 }, { -11732, 10, -4 }, { 9, 10, -3 }, { 8972, 10, -4 }, { -9784, 10, -4 }, { -2741, 10, -4 }, { 2658, 10, -4 }, { -6602, 10, -4 }, { -2674, 10, -4 }, { 2921, 10, -4 }, { -2604, 10, -4 }, { 2991, 10, -4 }, { 228, 10, -4 }, { 14896, 10, -4 }, { 6075, 10, -4 }, { -2182, 10, -4 }, { -15405, 10, -4 }, { -6341, 10, -4 }, { 20915, 10, -4 }, { -21016, 10, -4 }, { 21029, 10, -4 }, { -20958, 10, -4 }, { 16191, 10, -4 }, { -17031, 10, -4 }, { 5026, 10, -4 }, { -11413, 10, -4 }, { -4898, 10, -4 }, { 51, 10, -2 }, { -4755, 10, -4 }, { 5197, 10, -4 }, { 281, 10, -4 }, { -9901, 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 "00451BF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80632, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40729, 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 { "10050765 1 18047474710207414979", "102385 1 17758121784044062010", "10299344 5 15285359513693889451", "11315181 36 12612753507011327559", "11331351 85 18060418006069968072", "11646440 116 18408606954744283968", "11719270 70 17131834248677895902", "12107698 1 18411417319835428449", "12166972 35 18201439211844025041", "12236239 1 17489868245525818379", "12516196 113 18409728461095053646", "12539745 222 17845375445512328282", "12645989 146 18411699924499223759", "12788726 201 18115018590217423496", "13150687 139 10737283520283670600", "13383665 225 18266481849378929212", "13533116 47 12319469757610351358", "13673619 4 17894627063307626157", "13685833 64 18272652342212997998", "13782708 43 17750809924677511843", "13885169 127 18343021065100247075", "13914758 101 17917434190016019843", "14028597 1 17749662970571614672", "14068700 675 18343867710180604257", "14170010 4 18343580780352145681", "14251764 18 17275103933570127738", "14849402 71 18262522631828330877", "14955137 171 18412263973183329815", "15021287 119 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18116147775427055997", "3178227 256 18336558191681908443", "4073 2 18339640161065695322", "4144715 1 18263084486780746219", "4325135 7 12823295697935793683", "437815 12 18334577949348247741", "5219985 9 18334574629502207796", "5486654 2 9007052483245851874", "6086070 43 18043785703183790213", "6371380 46 18040434421369653155", "9663363 56 18408598159173728370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56336, 10, -2 }, { 2145, 10, -2 }, { 33, 10, -1 }, { 107, 10, -2 }, { 893, 10, -2 }, { 628, 10, -2 }, { -1, 10, -2 }, { -134, 10, -1 }, { -43, 10, -2 }, { -191, 10, -2 }, { 96, 10, -2 }, { -39, 10, -2 }, { 6, 10, -2 }, { 49, 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 { 1228066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3065, 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, 14, 15, 3, 20, 12, 13, 22, 21, 4, 9, 6, 7, 19, 16, 23, 10, 17, 5, 8, 11, 2, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.06", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.09", "6 0.14", "7 0.33", "8 -0.18", "9 0.03" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 21 anion", "5 1 4 7 12 13 rings", "6 12 13 19 20 22 23 rings", "6 18 24 25 26 27 28 rings", "6 9 11 14 15 16 17 rings" } } }, count { heavy-atom 28, 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 } } }