PC-Compounds ::= { { id { id cid 45836859 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 20, 25, 12, 6, 12, 30, 8, 10, 31, 8, 11, 7, 8, 27, 9, 28, 29, 13, 14, 11, 15, 17, 16, 21, 32, 22, 33, 18, 34, 20, 23, 19, 35, 19, 36, 37, 26, 24, 38, 24, 39, 25, 40, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 54479, 10, -4 }, { 27429, 10, -4 }, { 11526, 10, -4 }, { -22366, 10, -4 }, { -16181, 10, -4 }, { 324, 10, -4 }, { 805, 10, -4 }, { -1256, 10, -3 }, { -2601, 10, -4 }, { -33024, 10, -4 }, { -28918, 10, -4 }, { 24177, 10, -4 }, { 7491, 10, -4 }, { -15841, 10, -4 }, { -45524, 10, -4 }, { 345, 10, -2 }, { -37674, 10, -4 }, { -54111, 10, -4 }, { -50275, 10, -4 }, { 47768, 10, -4 }, { 4344, 10, -4 }, { -18989, 10, -4 }, { 3296, 10, -3 }, { -8896, 10, -4 }, { 45398, 10, -4 }, { 55759, 10, -4 }, { 2288, 10, -4 }, { -6303, 10, -4 }, { 10677, 10, -4 }, { 9718, 10, -4 }, { -21888, 10, -4 }, { 17853, 10, -4 }, { -23806, 10, -4 }, { -48478, 10, -4 }, { -34787, 10, -4 }, { -63957, 10, -4 }, { -57169, 10, -4 }, { 12203, 10, -4 }, { -29297, 10, -4 }, { 24033, 10, -4 }, { -11347, 10, -4 }, { 49236, 10, -4 }, { 55596, 10, -4 }, { 66211, 10, -4 }, { 51831, 10, -4 } }, y { { -11409, 10, -4 }, { -9724, 10, -4 }, { -4433, 10, -4 }, { -12918, 10, -4 }, { -4614, 10, -4 }, { -3021, 10, -4 }, { 11296, 10, -4 }, { -6686, 10, -4 }, { 22052, 10, -4 }, { -15007, 10, -4 }, { -9738, 10, -4 }, { -7697, 10, -4 }, { 27913, 10, -4 }, { 26125, 10, -4 }, { -20875, 10, -4 }, { -8484, 10, -4 }, { -10268, 10, -4 }, { -21317, 10, -4 }, { -16113, 10, -4 }, { -11554, 10, -4 }, { 37849, 10, -4 }, { 36061, 10, -4 }, { -6316, 10, -4 }, { 41923, 10, -4 }, { -8214, 10, -4 }, { -14832, 10, -4 }, { -9997, 10, -4 }, { 11888, 10, -4 }, { 13327, 10, -4 }, { -2586, 10, -4 }, { -15518, 10, -4 }, { 24863, 10, -4 }, { 21681, 10, -4 }, { -24906, 10, -4 }, { -625, 10, -3 }, { -25797, 10, -4 }, { -16602, 10, -4 }, { 42416, 10, -4 }, { 39236, 10, -4 }, { -3691, 10, -4 }, { 4966, 10, -3 }, { -7688, 10, -4 }, { -6553, 10, -4 }, { -16784, 10, -4 }, { -2377, 10, -3 } }, z { { -12684, 10, -4 }, { 19514, 10, -4 }, { 3519, 10, -4 }, { 13862, 10, -4 }, { -5805, 10, -4 }, { 12826, 10, -4 }, { 18948, 10, -4 }, { 6656, 10, -4 }, { 8909, 10, -4 }, { 5491, 10, -4 }, { -6722, 10, -4 }, { 7846, 10, -4 }, { 1271, 10, -4 }, { 7278, 10, -4 }, { 7495, 10, -4 }, { -2808, 10, -4 }, { -177, 10, -2 }, { -3539, 10, -4 }, { -15921, 10, -4 }, { -868, 10, -4 }, { -8001, 10, -4 }, { -1993, 10, -4 }, { -16709, 10, -4 }, { -9631, 10, -4 }, { -22273, 10, -4 }, { 11041, 10, -4 }, { 21084, 10, -4 }, { 27302, 10, -4 }, { 23297, 10, -4 }, { -6294, 10, -4 }, { 23625, 10, -4 }, { 246, 10, -3 }, { 13187, 10, -4 }, { 17115, 10, -4 }, { -2736, 10, -3 }, { -2446, 10, -4 }, { -24311, 10, -4 }, { -13944, 10, -4 }, { -326, 10, -3 }, { -222, 10, -2 }, { -16848, 10, -4 }, { -32356, 10, -4 }, { 18196, 10, -4 }, { 8434, 10, -4 }, { 15986, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BB6A3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 433828, 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 { 45779, 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 { "10254770 206 16173974567777241898", "10764073 3 14186803271238059571", "10815517 723 18200038335774017841", "11045515 52 18408325501179248997", "11070050 100 8285933431271925773", "11101153 10 18336837472315478476", "12160290 23 18125150537995689801", "12553582 1 18408888446985760315", "12788726 201 18188768345029147635", "13149001 5 18118128205978809666", "133893 2 18051434038540946225", "13681431 1 18267300026708685049", "13757389 114 17982193135321769620", "13899415 180 18341320189009586911", "13911987 19 18115325482610755182", "14251757 5 18261106319233327157", "14508225 48 18409445894848652572", "14556957 393 18116741602163463236", "14840074 17 17986952058544647196", "16992727 255 17824247212592779565", "17357779 13 18130209506769189205", "17539 30 18339357453332708469", "17686467 74 18341332275907277458", "1813 80 18272657873719100407", "19026451 147 18263367039730788486", "21304303 282 17756686569024032973", "2132832 1 18113337488652396956", "21641784 216 18334586706807754836", "21703447 108 18337939131278924082", "22620623 9 18200031729085154849", "23175994 123 18335702788704318347", "23419403 2 17559933511762302376", "23536364 44 18261098648342517893", "23559900 14 18193828478625430139", "255183 451 18196941187311428087", "26353 1 18411418444536553253", "3027735 51 18268716012891176139", "3388396 114 17971500578790442780", "340366 18 18128807733019291351", "4280585 95 18409438206951729280", "437795 70 18127385927372554605", "46194498 28 18046614879429539591", "469060 322 18339657654271527250", "5081480 168 18335698399411318061", "5969126 39 18412257325175316364", "6438754 60 18262243321044956820", "6786 2 17120880694829911193", "7164475 11 18263366898002440962", "7471813 234 18335702767171239036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50839, 10, -2 }, { 109, 10, -1 }, { 428, 10, -2 }, { 186, 10, -2 }, { 48, 10, -1 }, { 721, 10, -2 }, { -29, 10, -2 }, { -1307, 10, -2 }, { -379, 10, -2 }, { -271, 10, -2 }, { -78, 10, -2 }, { 84, 10, -2 }, { -48, 10, -2 }, { -2, 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 { 1121045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2746, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 80, 21, 97, 7, 91, 68, 23, 90, 36, 82, 55, 76, 56, 59, 52, 77, 93, 62, 65, 84, 83, 33, 42, 6, 64, 70, 96, 41, 66, 11, 40, 95, 50, 71, 39, 61, 44, 24, 4, 94, 43, 88, 14, 73, 92, 12, 17, 79, 13, 57, 86, 5, 54, 49, 38, 85, 58, 22, 3, 35, 67, 51, 47, 45, 46, 9, 28, 60, 89, 25, 31, 37, 32, 81, 75, 48, 34, 29, 69, 74, 87, 2, 27, 72, 53, 78, 10, 18, 16, 15, 19, 30, 8, 26, 20, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.28", "10 -0.15", "11 0.23", "12 0.72", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.04", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.18", "3 -0.73", "30 0.37", "31 0.27", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.48", "7 0.14", "8 0.01", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 4 5 8 cation", "5 1 16 20 23 25 rings", "5 4 5 8 10 11 rings", "6 10 11 15 17 18 19 rings", "6 9 13 14 21 22 24 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }