PC-Compounds ::= { { id { id cid 53355595 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 11, 8, 11, 27, 6, 9, 12, 21, 35, 24, 26, 7, 10, 11, 12, 9, 13, 14, 15, 16, 28, 17, 29, 18, 30, 19, 31, 20, 32, 18, 33, 34, 22, 36, 22, 37, 23, 24, 38, 25, 39, 40, 26, 41, 42 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 6, lbottom 11, right 12, rtop 28, rbottom 4, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 1015, 10, -4 }, { -18455, 10, -4 }, { -23759, 10, -4 }, { 19635, 10, -4 }, { 49964, 10, -4 }, { -11774, 10, -4 }, { -2526, 10, -4 }, { -28105, 10, -4 }, { -29856, 10, -4 }, { -6816, 10, -4 }, { -6514, 10, -4 }, { 9954, 10, -4 }, { -36637, 10, -4 }, { -39808, 10, -4 }, { 2379, 10, -4 }, { -11368, 10, -4 }, { -46403, 10, -4 }, { -47925, 10, -4 }, { 7023, 10, -4 }, { -6726, 10, -4 }, { 32775, 10, -4 }, { 247, 10, -3 }, { 41465, 10, -4 }, { 37469, 10, -4 }, { 54399, 10, -4 }, { 58124, 10, -4 }, { -20009, 10, -4 }, { 12825, 10, -4 }, { -35562, 10, -4 }, { -41449, 10, -4 }, { 5935, 10, -4 }, { -18464, 10, -4 }, { -52747, 10, -4 }, { -55513, 10, -4 }, { 17221, 10, -4 }, { 14134, 10, -4 }, { -10256, 10, -4 }, { 6076, 10, -4 }, { 38281, 10, -4 }, { 31511, 10, -4 }, { 61344, 10, -4 }, { 68102, 10, -4 } }, y { { 13916, 10, -4 }, { 17794, 10, -4 }, { -7122, 10, -4 }, { 10893, 10, -4 }, { 3416, 10, -4 }, { -9108, 10, -4 }, { 1327, 10, -4 }, { 16535, 10, -4 }, { 5459, 10, -4 }, { -23182, 10, -4 }, { 11285, 10, -4 }, { 2054, 10, -4 }, { 27679, 10, -4 }, { 621, 10, -3 }, { -27146, 10, -4 }, { -32367, 10, -4 }, { 28176, 10, -4 }, { 17439, 10, -4 }, { -40299, 10, -4 }, { -45518, 10, -4 }, { 11852, 10, -4 }, { -49484, 10, -4 }, { 21672, 10, -4 }, { 3045, 10, -4 }, { 22374, 10, -4 }, { 13098, 10, -4 }, { 25487, 10, -4 }, { -5055, 10, -4 }, { 36296, 10, -4 }, { -2283, 10, -4 }, { -2036, 10, -3 }, { -29494, 10, -4 }, { 36932, 10, -4 }, { 17668, 10, -4 }, { 17797, 10, -4 }, { -43406, 10, -4 }, { -52668, 10, -4 }, { -59726, 10, -4 }, { 28826, 10, -4 }, { -4949, 10, -4 }, { 29943, 10, -4 }, { 13219, 10, -4 } }, z { { -25218, 10, -4 }, { -14041, 10, -4 }, { 3529, 10, -4 }, { -4215, 10, -4 }, { 15479, 10, -4 }, { -793, 10, -4 }, { -5709, 10, -4 }, { -3822, 10, -4 }, { 4625, 10, -4 }, { -1077, 10, -4 }, { -15824, 10, -4 }, { -861, 10, -4 }, { -2417, 10, -4 }, { 14592, 10, -4 }, { -10787, 10, -4 }, { 8381, 10, -4 }, { 7506, 10, -4 }, { 16121, 10, -4 }, { -1104, 10, -3 }, { 8129, 10, -4 }, { 718, 10, -4 }, { -1582, 10, -4 }, { -3909, 10, -4 }, { 1033, 10, -3 }, { 1146, 10, -4 }, { 1074, 10, -3 }, { -20521, 10, -4 }, { 6788, 10, -4 }, { -8988, 10, -4 }, { 21215, 10, -4 }, { -18489, 10, -4 }, { 16095, 10, -4 }, { 8485, 10, -4 }, { 23883, 10, -4 }, { -11246, 10, -4 }, { -18639, 10, -4 }, { 15502, 10, -4 }, { -1785, 10, -4 }, { -11445, 10, -4 }, { 14567, 10, -4 }, { -2314, 10, -4 }, { 15001, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E244B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1101518, 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 { 50757, 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 { "10074138 170 18193546989914258082", "11049842 53 18191617244423980214", "11552529 35 18049716618842922504", "11582403 64 17632292354616051661", "12107183 9 18336817625181478602", "12422481 6 18041556923709243072", "12633257 1 18410572928969986552", "12788726 201 18054206985101645423", "12839892 36 18334871540907664259", "13004483 165 17763459921338831635", "13140716 1 18337675200405028627", "133893 2 17764836157930775679", "13540713 4 17826523159076624949", "15042514 8 18048600614108648427", "15064986 96 18119240675580401034", "151778 21 18337947888331904082", "15230672 131 18337119995501547622", "15338160 23 18124315175684363824", "15842332 3 17607537018274262340", "15878777 1 11886285149519510559", "15927050 60 18341897381138638254", "17980427 26 18198619926295801653", "1813 80 11819285412074817089", "18785283 64 18193555558574590146", "19301679 30 18049450532840561578", "21120745 212 17688881155970674924", "21202864 24 18336267954327965032", "22182313 1 17534348830225675245", "23559900 14 17536336747237995125", "249999 5 18196376909901310723", "283562 15 18269547394707139911", "3411729 13 18267306422262940801", "4280585 95 8862652452654251012", "5171179 24 17543343857216239877", "5385378 56 18198071274452454513", "58807428 26 18409172082304165865", "6371380 46 18269846337478860662", "79837 15 18410016575912090091", "9981440 41 18410299094945220505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50927, 10, -2 }, { 991, 10, -2 }, { 573, 10, -2 }, { 152, 10, -2 }, { 955, 10, -2 }, { 998, 10, -2 }, { 33, 10, -2 }, { -1392, 10, -2 }, { -561, 10, -2 }, { -137, 10, -2 }, { 15, 10, -2 }, { -21, 10, -2 }, { -39, 10, -2 }, { 17, 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 { 1128287, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 38, 42, 48, 28, 17, 15, 39, 33, 23, 5, 25, 40, 27, 18, 41, 51, 37, 32, 13, 34, 6, 7, 50, 31, 22, 24, 14, 19, 36, 52, 54, 56, 47, 8, 49, 35, 10, 20, 11, 16, 9, 55, 53, 12, 21, 3, 30, 44, 29, 46, 45, 43, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.09", "11 0.62", "12 -0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.55", "20 -0.15", "21 0.1", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.16", "27 0.37", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "6 0.35", "7 0.03", "8 0.12", "9 0.18" } }, { 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 { 32, 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 { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 10 15 16 19 20 22 rings", "6 5 21 23 24 25 26 rings", "6 8 9 13 14 17 18 rings", "7 2 3 6 7 8 9 11 rings" } } }, count { heavy-atom 26, 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 7 } } }