PC-Compounds ::= { { id { id cid 113832 }, 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, 49, 50, 51 }, element { s, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 2, 3, 5, 10, 7, 17, 18, 6, 8, 9, 7, 25, 26, 11, 27, 12, 14, 13, 15, 16, 28, 29, 30, 31, 32, 19, 33, 20, 34, 21, 35, 22, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 23, 46, 24, 47, 23, 48, 24, 49, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 11, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 11022, 10, -4 }, { 1125, 10, -4 }, { 20111, 10, -4 }, { -23908, 10, -4 }, { 1819, 10, -4 }, { -7396, 10, -4 }, { -16671, 10, -4 }, { -6736, 10, -4 }, { 13446, 10, -4 }, { 20131, 10, -4 }, { -26866, 10, -4 }, { -803, 10, -3 }, { 19261, 10, -4 }, { -12641, 10, -4 }, { 17339, 10, -4 }, { 28758, 10, -4 }, { -32488, 10, -4 }, { -3182, 10, -3 }, { -15775, 10, -4 }, { 29762, 10, -4 }, { -20384, 10, -4 }, { 2784, 10, -3 }, { -2195, 10, -3 }, { 34051, 10, -4 }, { -13669, 10, -4 }, { -1847, 10, -4 }, { -10523, 10, -4 }, { 27218, 10, -4 }, { 13511, 10, -4 }, { -2348, 10, -3 }, { -29508, 10, -4 }, { -36499, 10, -4 }, { -4014, 10, -4 }, { 16801, 10, -4 }, { -13232, 10, -4 }, { 12817, 10, -4 }, { 34441, 10, -4 }, { 22654, 10, -4 }, { 3588, 10, -3 }, { -26737, 10, -4 }, { -39868, 10, -4 }, { -38181, 10, -4 }, { -34546, 10, -4 }, { -41235, 10, -4 }, { -26006, 10, -4 }, { -17145, 10, -4 }, { 3471, 10, -3 }, { -25443, 10, -4 }, { 31178, 10, -4 }, { -28067, 10, -4 }, { 42249, 10, -4 } }, y { { 4561, 10, -4 }, { 5727, 10, -4 }, { 15126, 10, -4 }, { -28701, 10, -4 }, { 762, 10, -4 }, { -11422, 10, -4 }, { -16695, 10, -4 }, { 13122, 10, -4 }, { -2091, 10, -4 }, { -10365, 10, -4 }, { -5972, 10, -4 }, { 16716, 10, -4 }, { 8537, 10, -4 }, { 19935, 10, -4 }, { -151, 10, -2 }, { -9681, 10, -4 }, { -2572, 10, -3 }, { -34038, 10, -4 }, { 27908, 10, -4 }, { 5963, 10, -4 }, { 31129, 10, -4 }, { -17673, 10, -4 }, { 35114, 10, -4 }, { -7142, 10, -4 }, { -836, 10, -3 }, { -20043, 10, -4 }, { -19206, 10, -4 }, { -11845, 10, -4 }, { -1891, 10, -3 }, { -649, 10, -4 }, { 82, 10, -3 }, { -9773, 10, -4 }, { 11057, 10, -4 }, { 1894, 10, -3 }, { 17173, 10, -4 }, { -2364, 10, -3 }, { -18954, 10, -4 }, { -8211, 10, -4 }, { -1382, 10, -4 }, { -23455, 10, -4 }, { -17807, 10, -4 }, { -34732, 10, -4 }, { -44401, 10, -4 }, { -28826, 10, -4 }, { -34531, 10, -4 }, { 30911, 10, -4 }, { 14173, 10, -4 }, { 36587, 10, -4 }, { -27877, 10, -4 }, { 43765, 10, -4 }, { -9144, 10, -4 } }, z { { -18381, 10, -4 }, { -28702, 10, -4 }, { -14978, 10, -4 }, { 48, 10, -3 }, { -3048, 10, -4 }, { -6515, 10, -4 }, { 4697, 10, -4 }, { 323, 10, -4 }, { 6706, 10, -4 }, { -20759, 10, -4 }, { 862, 10, -3 }, { 13491, 10, -4 }, { 13089, 10, -4 }, { -10007, 10, -4 }, { 8472, 10, -4 }, { -33162, 10, -4 }, { -10977, 10, -4 }, { 11553, 10, -4 }, { 16543, 10, -4 }, { 21902, 10, -4 }, { -6953, 10, -4 }, { 17285, 10, -4 }, { 6323, 10, -4 }, { 24, 10, -1 }, { -14978, 10, -4 }, { -10226, 10, -4 }, { 1342, 10, -3 }, { -12671, 10, -4 }, { -21897, 10, -4 }, { 17491, 10, -4 }, { 483, 10, -4 }, { 12118, 10, -4 }, { 21823, 10, -4 }, { 11291, 10, -4 }, { -20351, 10, -4 }, { 361, 10, -3 }, { -34409, 10, -4 }, { -42133, 10, -4 }, { -32598, 10, -4 }, { -20004, 10, -4 }, { -9337, 10, -4 }, { -13606, 10, -4 }, { 9202, 10, -4 }, { 13532, 10, -4 }, { 20832, 10, -4 }, { 26891, 10, -4 }, { 2701, 10, -3 }, { -14867, 10, -4 }, { 18935, 10, -4 }, { 8709, 10, -4 }, { 30836, 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 "0001BCA800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1161572, 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 { 25389, 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 { "10756046 70 17243026652486850630", "11578080 2 17416714425673256328", "12035759 4 17895777160653798391", "12160290 23 18339931411729920913", "12293681 25 17846771876249486183", "12716301 132 18126302843123883187", "13134695 92 17832113371922281511", "13149001 5 17486226525749244172", "14022347 108 18194143982290423339", "14181834 199 16734374113935302114", "14713325 29 17844554200347021528", "14787075 74 17839419437789497861", "14817 1 18343021068925443173", "14863182 85 17615133187760201237", "16752209 62 18265346014589698887", "16945 1 18189596354425358552", "17980427 26 14835853944795748370", "18981168 100 17417816097669757528", "19078846 21 18192158316014818923", "20600515 1 18190444121103901159", "20602899 9 17105881268456014231", "21330990 113 17272310190836160628", "22112679 90 17749681679528062190", "229495 10 17469561520165338804", "23419403 2 16672401261752997504", "23557571 272 18343584061923541343", "298252 57 17396471201140562060", "3493558 16 17244664014321940444", "35225 105 18268723714072837491", "394222 165 16155957382038420300", "4340502 62 17837199378217237945", "497634 4 17897694684170268608", "5845 1 15904677030171940598", "68419 9 18041294196153795068", "81228 2 18341620300091870915", "9981440 41 16698882814956497466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48104, 10, -2 }, { 503, 10, -2 }, { 395, 10, -2 }, { 29, 10, -1 }, { 126, 10, -2 }, { 64, 10, -2 }, { 173, 10, -2 }, { 17, 10, -1 }, { -159, 10, -2 }, { -568, 10, -2 }, { -9, 10, -1 }, { 32, 10, -1 }, { 15, 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 { 1004992, 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 "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 11, 7, 5, 6, 8, 2, 4, 10, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.09", "10 0.11", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "17 0.27", "18 0.27", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.81", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.39", "50 0.15", "51 0.15", "7 0.27", "8 -0.14", "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 { 7, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 8 12 14 19 21 23 rings", "6 9 13 15 20 22 24 rings" } } }, count { heavy-atom 24, 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 1 } } }