PC-Compounds ::= { { id { id cid 12004549 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20 }, aid2 { 18, 21, 10, 10, 6, 13, 25, 14, 26, 13, 21, 9, 17, 21, 31, 15, 12, 14, 16, 15, 22, 17, 23, 18, 19, 24, 20, 19, 27, 28, 29, 30 }, order { double, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 16, right 14, rtop 6, rbottom 23, parity same, 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 }, conformers { { x { { 55039, 10, -4 }, { -36243, 10, -4 }, { 30667, 10, -4 }, { 5061, 10, -3 }, { -19757, 10, -4 }, { -6716, 10, -4 }, { -27504, 10, -4 }, { -53843, 10, -4 }, { -50853, 10, -4 }, { 38722, 10, -4 }, { 15608, 10, -4 }, { 21021, 10, -4 }, { -29681, 10, -4 }, { 2654, 10, -4 }, { 33948, 10, -4 }, { 24342, 10, -4 }, { -43937, 10, -4 }, { 43209, 10, -4 }, { 37314, 10, -4 }, { -46574, 10, -4 }, { -38025, 10, -4 }, { 14549, 10, -4 }, { -1393, 10, -4 }, { 20205, 10, -4 }, { -21554, 10, -4 }, { -4024, 10, -4 }, { 43814, 10, -4 }, { -42729, 10, -4 }, { -57327, 10, -4 }, { -41752, 10, -4 }, { -58861, 10, -4 } }, y { { -2381, 10, -4 }, { 26387, 10, -4 }, { 25124, 10, -4 }, { 16111, 10, -4 }, { -1091, 10, -3 }, { -7455, 10, -4 }, { 8135, 10, -4 }, { -745, 10, -4 }, { 10861, 10, -4 }, { 15755, 10, -4 }, { -11484, 10, -4 }, { 842, 10, -4 }, { -3168, 10, -4 }, { -14583, 10, -4 }, { 3645, 10, -4 }, { -20433, 10, -4 }, { -7783, 10, -4 }, { -5099, 10, -4 }, { -176, 10, -2 }, { -20848, 10, -4 }, { 15628, 10, -4 }, { 7384, 10, -4 }, { -23751, 10, -4 }, { -29584, 10, -4 }, { -19639, 10, -4 }, { 1203, 10, -4 }, { -24239, 10, -4 }, { -20464, 10, -4 }, { -22823, 10, -4 }, { -28988, 10, -4 }, { 16141, 10, -4 } }, z { { 7435, 10, -4 }, { 13391, 10, -4 }, { -8466, 10, -4 }, { -10932, 10, -4 }, { -7746, 10, -4 }, { -6432, 10, -4 }, { 2999, 10, -4 }, { -31, 10, -3 }, { 5798, 10, -4 }, { -7424, 10, -4 }, { 1947, 10, -4 }, { -3662, 10, -4 }, { -2993, 10, -4 }, { 207, 10, -4 }, { -1765, 10, -4 }, { 9457, 10, -4 }, { -4678, 10, -4 }, { 5772, 10, -4 }, { 1135, 10, -3 }, { -11603, 10, -4 }, { 7654, 10, -4 }, { -9383, 10, -4 }, { 4424, 10, -4 }, { 13589, 10, -4 }, { -126, 10, -2 }, { -1094, 10, -3 }, { 16928, 10, -4 }, { -2183, 10, -3 }, { -12005, 10, -4 }, { -6123, 10, -4 }, { 9113, 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 "00B72CC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 616693, 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 { 62689, 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 { "10354089 29 18334012770523253210", "10595046 47 18411416236986724683", "10615611 76 18339380590390207993", "10670039 82 18201729414036285116", "10912923 1 18409161117290024203", "12107183 9 17763179142389377691", "12236239 1 18341889693252101482", "12390115 104 16987733299093157977", "12596602 18 18040719173585557315", "12616971 3 18335419045736851563", "12633257 1 17676478450377534314", "12644460 14 17749102284498376890", "12788726 201 18053656160036495583", "13167823 11 18410289199082613547", "14341114 328 18411985758340088885", "14386348 63 15574714677218523571", "14739800 52 18129365155370687472", "14849402 71 18262517117617817232", "15475509 8 18339093575786263982", "17834072 33 18335979848101305319", "19377110 9 18411425029291266715", "20715895 44 17763180237996980025", "21033648 29 16370994213821175927", "21065198 48 18409446973201779615", "21503847 285 18336272245506747786", "23557571 272 17418094308307552275", "23559900 14 17559118661903253959", "245318 6 17534920867797548148", "34797466 226 16558750169349239977", "38570 142 18043552658158219300", "4409770 3 15744458016712344438", "474 4 18260829293426075026", "5104073 3 17895190073480189042", "54446538 1 18411980260544547128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37881, 10, -2 }, { 1357, 10, -2 }, { 244, 10, -2 }, { 108, 10, -2 }, { 368, 10, -2 }, { 88, 10, -2 }, { -5, 10, -2 }, { 248, 10, -2 }, { -35, 10, -2 }, { 8, 10, -2 }, { -12, 10, -2 }, { -6, 10, -2 }, { 12, 10, -2 }, { -33, 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 { 808514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2074, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 113, 54, 116, 50, 124, 76, 66, 115, 13, 73, 63, 85, 56, 111, 81, 120, 19, 119, 87, 35, 80, 30, 61, 103, 65, 100, 3, 98, 114, 16, 123, 90, 110, 32, 68, 93, 18, 105, 53, 74, 41, 28, 79, 96, 11, 104, 51, 82, 48, 88, 102, 71, 64, 70, 10, 112, 58, 97, 77, 49, 27, 34, 107, 55, 101, 59, 4, 39, 95, 91, 122, 46, 52, 60, 108, 106, 45, 5, 67, 99, 92, 118, 86, 62, 24, 78, 25, 89, 94, 44, 17, 21, 121, 6, 42, 75, 43, 8, 26, 83, 47, 2, 33, 40, 72, 36, 14, 12, 37, 109, 20, 15, 23, 22, 69, 38, 29, 117, 9, 31, 84, 7, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.57", "10 0.84", "12 -0.15", "13 0.5", "14 -0.05", "15 0.22", "16 -0.15", "17 0.39", "18 0.54", "19 -0.14", "2 -0.57", "20 0.06", "21 0.84", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "27 0.15", "3 -0.52", "31 0.37", "4 -0.52", "5 -0.45", "6 -0.5", "7 -0.66", "8 -0.51", "9 -0.37" } }, { 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 { 4, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 11 12 15 16 18 19 rings", "6 7 8 9 13 17 21 rings" } } }, count { heavy-atom 21, 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 24 } } }