PC-Compound ::= { id { id cid 5927348 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 10, 5, 6, 7, 4, 7, 11, 29, 8, 19, 20, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 15, 13, 14, 13, 16, 18, 30, 17, 31, 32, 33, 34, 17, 35, 36, 37, 38, 39 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 7, rtop 10, rbottom 2, 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 }, conformers { { x { { -35573, 10, -4 }, { -23568, 10, -4 }, { -3528, 10, -4 }, { 3671, 10, -4 }, { -27758, 10, -4 }, { -28733, 10, -4 }, { -16557, 10, -4 }, { -41476, 10, -4 }, { -18288, 10, -4 }, { -24822, 10, -4 }, { 17705, 10, -4 }, { 38285, 10, -4 }, { 24346, 10, -4 }, { 25125, 10, -4 }, { -18856, 10, -4 }, { 45642, 10, -4 }, { 39063, 10, -4 }, { 45323, 10, -4 }, { -27938, 10, -4 }, { -20522, 10, -4 }, { -37839, 10, -4 }, { -31476, 10, -4 }, { -41369, 10, -4 }, { -48999, 10, -4 }, { -44699, 10, -4 }, { -9495, 10, -4 }, { -14996, 10, -4 }, { -2241, 10, -3 }, { -924, 10, -4 }, { 18833, 10, -4 }, { 20121, 10, -4 }, { -15904, 10, -4 }, { -26337, 10, -4 }, { -10236, 10, -4 }, { 56506, 10, -4 }, { 44791, 10, -4 }, { 39822, 10, -4 }, { 55324, 10, -4 }, { 46321, 10, -4 } }, y { { 16746, 10, -4 }, { -7031, 10, -4 }, { 5836, 10, -4 }, { -5447, 10, -4 }, { -12397, 10, -4 }, { -13924, 10, -4 }, { 4986, 10, -4 }, { -7067, 10, -4 }, { -23467, 10, -4 }, { 17583, 10, -4 }, { -4952, 10, -4 }, { 772, 10, -3 }, { 7233, 10, -4 }, { -16646, 10, -4 }, { 30224, 10, -4 }, { -3977, 10, -4 }, { -16159, 10, -4 }, { 2074, 10, -3 }, { -23353, 10, -4 }, { -9572, 10, -4 }, { -19536, 10, -4 }, { -6725, 10, -4 }, { 3834, 10, -4 }, { -967, 10, -3 }, { -11255, 10, -4 }, { -18081, 10, -4 }, { -30596, 10, -4 }, { -29154, 10, -4 }, { -1434, 10, -3 }, { 16483, 10, -4 }, { -26208, 10, -4 }, { 28766, 10, -4 }, { 38192, 10, -4 }, { 33171, 10, -4 }, { -3741, 10, -4 }, { -25268, 10, -4 }, { 28871, 10, -4 }, { 20527, 10, -4 }, { 23025, 10, -4 } }, z { { -8105, 10, -4 }, { 459, 10, -4 }, { -615, 10, -4 }, { 816, 10, -4 }, { 13366, 10, -4 }, { -11327, 10, -4 }, { -771, 10, -4 }, { 17033, 10, -4 }, { -1679, 10, -3 }, { -2374, 10, -4 }, { 1031, 10, -4 }, { -435, 10, -4 }, { -652, 10, -4 }, { 2934, 10, -4 }, { 305, 10, -3 }, { 1468, 10, -4 }, { 3153, 10, -4 }, { -2241, 10, -4 }, { 13069, 10, -4 }, { 211, 10, -2 }, { -8936, 10, -4 }, { -19118, 10, -4 }, { 18021, 10, -4 }, { 9521, 10, -4 }, { 26619, 10, -4 }, { -20455, 10, -4 }, { -916, 10, -3 }, { -25188, 10, -4 }, { 2355, 10, -4 }, { -2179, 10, -4 }, { 4256, 10, -4 }, { 13473, 10, -4 }, { 2675, 10, -4 }, { -2983, 10, -4 }, { 1639, 10, -4 }, { 4628, 10, -4 }, { 2618, 10, -4 }, { 2222, 10, -4 }, { -12898, 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 "005A71B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 53178, 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 { 20297, 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 { "10608611 8 18335419050163772104", "10616163 171 18342171150885516910", "10680689 15 18342177765219275614", "11405975 8 18262235508963604344", "12403814 3 18342179985833392883", "12553582 1 18268707379995913474", "12932764 1 18202561808683451362", "14289901 80 18412255156111395394", "15375462 189 18271811267103863890", "15442244 35 18193552273346205450", "17492 89 18409446964617704506", "18186145 218 17561365114935627920", "19050596 39 18334293145951224408", "20510252 161 18334300863822891369", "20645477 70 18341607067160975774", "20681651 13 17917704729642186155", "21524375 3 17977379439561432461", "21652331 79 18410578422053342448", "21709351 56 18334571339979109628", "221490 88 18335426734129212194", "2306618 200 17917710176087472249", "23402539 116 17895187784552581448", "23402655 69 18411135810535656052", "23559900 14 18264764364422738434", "23598288 3 18411417306565314047", "3545911 37 18261114032636017660", "4214541 1 18262237716376483408", "5104073 3 18261391118556988328", "58051976 100 18336264522791546470", "633830 44 17967248689857456658", "77779 3 18334579014573951288", "9709674 26 18267022756388945054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 937, 10, -2 }, { 272, 10, -2 }, { 117, 10, -2 }, { 639, 10, -2 }, { 124, 10, -2 }, { 4, 10, -2 }, { 49, 10, -2 }, { 12, 10, -1 }, { -99, 10, -2 }, { -5, 10, -1 }, { -159, 10, -2 }, { -65, 10, -2 }, { -33, 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 { 701117, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2065, 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, 49, 18, 43, 35, 40, 11, 38, 8, 33, 53, 52, 29, 39, 54, 22, 16, 19, 45, 27, 4, 14, 47, 34, 50, 21, 46, 6, 26, 15, 42, 37, 51, 44, 20, 41, 28, 31, 48, 3, 7, 32, 17, 5, 23, 12, 24, 25, 55, 36, 30, 13, 10, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.57", "10 0.51", "11 0.1", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.06", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.79", "29 0.4", "3 -0.49", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "4 -0.46", "5 0.37", "6 0.37", "7 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 1 acceptor", "1 4 donor", "3 2 3 7 cation", "6 11 12 13 14 16 17 rings" } } }, count { heavy-atom 18, 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 2 } }