PC-Compound ::= { id { id cid 10406952 }, 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, 48 }, element { o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 17, 28, 13, 19, 8, 13, 33, 15, 44, 45, 9, 10, 13, 11, 12, 16, 15, 18, 11, 29, 12, 30, 31, 32, 17, 19, 22, 21, 20, 34, 24, 23, 35, 20, 36, 25, 38, 26, 37, 25, 39, 27, 40, 41, 27, 42, 43, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 7, lbottom 34, right 20, rtop 36, rbottom 19, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -5476, 10, -3 }, { 43175, 10, -4 }, { -48407, 10, -4 }, { 41296, 10, -4 }, { 48476, 10, -4 }, { 21853, 10, -4 }, { -5886, 10, -4 }, { 54712, 10, -4 }, { 13661, 10, -4 }, { 16176, 10, -4 }, { -208, 10, -4 }, { 2308, 10, -4 }, { 36312, 10, -4 }, { -52747, 10, -4 }, { 58298, 10, -4 }, { -20349, 10, -4 }, { -57813, 10, -4 }, { 64567, 10, -4 }, { -4372, 10, -3 }, { -29089, 10, -4 }, { 71747, 10, -4 }, { -5582, 10, -3 }, { 78017, 10, -4 }, { -66271, 10, -4 }, { 81607, 10, -4 }, { -6428, 10, -3 }, { -69504, 10, -4 }, { -6335, 10, -3 }, { 17583, 10, -4 }, { 22371, 10, -4 }, { -6198, 10, -4 }, { -1934, 10, -4 }, { 34689, 10, -4 }, { -24088, 10, -4 }, { 62839, 10, -4 }, { -26012, 10, -4 }, { -51791, 10, -4 }, { 74686, 10, -4 }, { 85709, 10, -4 }, { -70373, 10, -4 }, { 92078, 10, -4 }, { -66798, 10, -4 }, { -76089, 10, -4 }, { 51371, 10, -4 }, { 38624, 10, -4 }, { -73331, 10, -4 }, { -64028, 10, -4 }, { -59183, 10, -4 } }, y { { 2078, 10, -4 }, { -21708, 10, -4 }, { -1964, 10, -3 }, { 1717, 10, -4 }, { 29193, 10, -4 }, { -1261, 10, -3 }, { -14971, 10, -4 }, { 5627, 10, -4 }, { -2287, 10, -4 }, { -24112, 10, -4 }, { -3467, 10, -4 }, { -25293, 10, -4 }, { -11378, 10, -4 }, { 3366, 10, -4 }, { 19093, 10, -4 }, { -16206, 10, -4 }, { 8018, 10, -4 }, { -4182, 10, -4 }, { -8397, 10, -4 }, { -5898, 10, -4 }, { 22755, 10, -4 }, { 9382, 10, -4 }, { -52, 10, -3 }, { 19109, 10, -4 }, { 12949, 10, -4 }, { 20472, 10, -4 }, { 25336, 10, -4 }, { -8426, 10, -4 }, { 6656, 10, -4 }, { -32252, 10, -4 }, { 469, 10, -3 }, { -34324, 10, -4 }, { 9301, 10, -4 }, { -26344, 10, -4 }, { -14813, 10, -4 }, { 445, 10, -3 }, { 5651, 10, -4 }, { 33213, 10, -4 }, { -8141, 10, -4 }, { 22961, 10, -4 }, { 15797, 10, -4 }, { 25322, 10, -4 }, { 33973, 10, -4 }, { 38882, 10, -4 }, { 27044, 10, -4 }, { -4495, 10, -4 }, { -16372, 10, -4 }, { -12642, 10, -4 } }, z { { -19698, 10, -4 }, { -88, 10, -3 }, { 57, 10, -2 }, { -157, 10, -4 }, { 957, 10, -4 }, { 668, 10, -4 }, { 2485, 10, -4 }, { -677, 10, -4 }, { -3904, 10, -4 }, { 6149, 10, -4 }, { -2994, 10, -4 }, { 7057, 10, -4 }, { -28, 10, -3 }, { 4166, 10, -4 }, { -126, 10, -4 }, { 3437, 10, -4 }, { -7815, 10, -4 }, { -1762, 10, -4 }, { 4315, 10, -4 }, { 3057, 10, -4 }, { -663, 10, -4 }, { 16224, 10, -4 }, { -2298, 10, -4 }, { -7744, 10, -4 }, { -175, 10, -3 }, { 16296, 10, -4 }, { 4312, 10, -4 }, { -24079, 10, -4 }, { -8654, 10, -4 }, { 9824, 10, -4 }, { -6937, 10, -4 }, { 11382, 10, -4 }, { 1013, 10, -4 }, { 4692, 10, -4 }, { -2345, 10, -4 }, { 2087, 10, -4 }, { 25595, 10, -4 }, { -249, 10, -4 }, { -3164, 10, -4 }, { -17041, 10, -4 }, { -2174, 10, -4 }, { 25682, 10, -4 }, { 4369, 10, -4 }, { 1339, 10, -4 }, { 1199, 10, -4 }, { -26258, 10, -4 }, { -16592, 10, -4 }, { -33267, 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 "009ECC2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1194702, 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 { 45674, 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 { "10 15 17676207957331349801", "10066227 112 18410575071783458272", "10554248 39 18272368625337322886", "10835480 77 18409166601852315931", "10930396 42 16298391250254958517", "11297750 10 17317882452706491742", "11315181 36 18411698790923198039", "11456790 92 18334293180912551656", "11621639 208 17767134107801825684", "12082328 90 18059856173409164695", "125118 31 18335425686257587500", "12539765 74 18343030973758929502", "12895837 130 18059295362840177329", "13248334 5 18194122906976436602", "13690498 29 17487890323503959015", "13782708 43 10015586082101331322", "14394314 77 18340212882544709225", "15183329 4 18411415116005529032", "15276724 80 18337104553806806004", "15320294 125 12540704725823999841", "15461852 350 17846495955061004431", "1577012 14 18343018865639200131", "16989713 51 17345184705103267991", "17093844 174 15502371228117906471", "1754908 1 12324239503750803924", "17780758 139 12685089277258616999", "18335252 114 18342172272546811508", "2026 5 10303819773731107564", "20567600 247 8935003650661704396", "21033648 144 18261386729379986255", "21033648 29 17096083577230239423", "21130935 74 18040716965751587986", "21150785 3 17917706933334832151", "21298829 104 18410014338271058348", "21585481 151 12252175239391483320", "21585482 111 18262520273685764877", "21774942 28 17917440770011717448", "22288116 15 17417806284033385991", "23081809 10 18130500855981598003", "23576562 1 17130974516098977617", "24771293 8 18260832639685510532", "25269216 80 17417801873660966999", "255183 451 17771636646930970598", "2748736 6 18410004455313654193", "2838139 119 18201440310923142089", "328310 630 18412550911859854241", "3383291 50 11095877168313164525", "393628 194 18336270119303446517", "4073 2 18187372051103826130", "4169191 19 18407476661049097533", "44555599 121 18343023246479345144", "465052 167 7997974570584840042", "504579 68 15913329074338436963", "504843 32 18130507517708555191", "5080951 261 16660931080229571139", "543368 44 18411700964092065289", "5718773 13 9583519802432782896", "6328613 192 18342177756402410033", "6691757 9 15502377880241754507", "999808 66 11240000079119460893" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 2639, 10, -2 }, { 29, 10, -1 }, { 125, 10, -2 }, { 1249, 10, -2 }, { 59, 10, -2 }, { -46, 10, -2 }, { 1948, 10, -2 }, { -286, 10, -2 }, { 46, 10, -2 }, { 6, 10, -1 }, { -352, 10, -2 }, { 5, 10, -2 }, { -12, 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 { 1192336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2978, 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, 72, 141, 119, 105, 75, 78, 86, 111, 49, 67, 56, 127, 115, 37, 34, 51, 142, 28, 112, 85, 46, 118, 117, 33, 5, 12, 83, 121, 134, 25, 57, 42, 30, 17, 135, 60, 138, 129, 32, 23, 98, 110, 53, 122, 143, 54, 97, 116, 126, 27, 55, 65, 109, 68, 74, 133, 16, 3, 22, 128, 101, 90, 104, 106, 84, 76, 11, 45, 93, 6, 64, 2, 82, 89, 38, 70, 136, 61, 31, 100, 77, 39, 58, 120, 96, 19, 130, 113, 125, 144, 66, 140, 81, 95, 62, 99, 69, 21, 43, 36, 108, 44, 41, 91, 7, 9, 40, 137, 94, 29, 8, 139, 35, 92, 4, 131, 114, 20, 88, 73, 50, 15, 107, 71, 18, 87, 124, 10, 52, 80, 13, 123, 103, 47, 48, 59, 102, 63, 79, 132, 26, 14, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.54", "14 0.09", "15 0.1", "16 -0.18", "17 0.08", "18 -0.15", "19 0.47", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.4", "5 -0.9", "6 0.09", "7 0.03", "8 0.12", "9 -0.15" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 14 17 22 24 26 27 rings", "6 6 7 9 10 11 12 rings", "6 8 15 18 21 23 25 rings" } } }, count { heavy-atom 28, 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 } }