PC-Compounds ::= { { id { id cid 12028 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 10, 4, 5, 6, 7, 10, 25, 10, 19, 20, 14, 21, 22, 15, 23, 24, 8, 9, 12, 16, 13, 17, 12, 13, 18, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 9667, 10, -4 }, { 3417, 10, -3 }, { -512, 10, -4 }, { 23166, 10, -4 }, { 31913, 10, -4 }, { 46902, 10, -4 }, { -14196, 10, -4 }, { -22307, 10, -4 }, { -19263, 10, -4 }, { 10155, 10, -4 }, { -41016, 10, -4 }, { -35795, 10, -4 }, { -32749, 10, -4 }, { 43258, 10, -4 }, { 49705, 10, -4 }, { -17006, 10, -4 }, { -10659, 10, -4 }, { -55433, 10, -4 }, { 22504, 10, -4 }, { 2417, 10, -3 }, { 30836, 10, -4 }, { 22787, 10, -4 }, { 47243, 10, -4 }, { 55258, 10, -4 }, { 1202, 10, -4 }, { -42275, 10, -4 }, { -36863, 10, -4 }, { 45731, 10, -4 }, { 52302, 10, -4 }, { 40241, 10, -4 }, { 4821, 10, -3 }, { 43569, 10, -4 }, { 60148, 10, -4 }, { -12353, 10, -4 }, { -9636, 10, -4 }, { -24939, 10, -4 }, { -562, 10, -3 }, { -16506, 10, -4 }, { -3151, 10, -4 }, { -5932, 10, -3 }, { -61511, 10, -4 }, { -5676, 10, -3 } }, y { { -1283, 10, -4 }, { -22, 10, -4 }, { -4428, 10, -4 }, { -7128, 10, -4 }, { 14419, 10, -4 }, { -3412, 10, -4 }, { -207, 10, -3 }, { -12662, 10, -4 }, { 10788, 10, -4 }, { -3925, 10, -4 }, { 2542, 10, -4 }, { -10344, 10, -4 }, { 13108, 10, -4 }, { 21967, 10, -4 }, { -18315, 10, -4 }, { -26575, 10, -4 }, { 22308, 10, -4 }, { 5033, 10, -4 }, { -4544, 10, -4 }, { -18, 10, -1 }, { 1799, 10, -3 }, { 17302, 10, -4 }, { -22, 10, -3 }, { 1394, 10, -4 }, { -8648, 10, -4 }, { -18542, 10, -4 }, { 23141, 10, -4 }, { 17737, 10, -4 }, { 22326, 10, -4 }, { 32378, 10, -4 }, { -22102, 10, -4 }, { -2417, 10, -3 }, { -2026, 10, -3 }, { -29812, 10, -4 }, { -27118, 10, -4 }, { -3377, 10, -3 }, { 20195, 10, -4 }, { 3146, 10, -3 }, { 24368, 10, -4 }, { 13266, 10, -4 }, { -3786, 10, -4 }, { 7553, 10, -4 } }, z { { 14479, 10, -4 }, { 1859, 10, -4 }, { -6442, 10, -4 }, { -4645, 10, -4 }, { 1395, 10, -4 }, { -4488, 10, -4 }, { -3707, 10, -4 }, { 85, 10, -4 }, { -4863, 10, -4 }, { 2508, 10, -4 }, { 1659, 10, -4 }, { 2783, 10, -4 }, { -2164, 10, -4 }, { 8112, 10, -4 }, { -3557, 10, -4 }, { 1375, 10, -4 }, { -8944, 10, -4 }, { 4554, 10, -4 }, { -15288, 10, -4 }, { -3781, 10, -4 }, { -8931, 10, -4 }, { 6699, 10, -4 }, { -14981, 10, -4 }, { 698, 10, -4 }, { -15544, 10, -4 }, { 5793, 10, -4 }, { -2997, 10, -4 }, { 17909, 10, -4 }, { 1961, 10, -4 }, { 975, 10, -3 }, { 6613, 10, -4 }, { -10471, 10, -4 }, { -6256, 10, -4 }, { -7995, 10, -4 }, { 9454, 10, -4 }, { 3678, 10, -4 }, { -18436, 10, -4 }, { -10384, 10, -4 }, { -1246, 10, -4 }, { -1537, 10, -4 }, { 226, 10, -3 }, { 15122, 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 "00002EFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 635334, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 18411976979590505148", "11132069 177 18260824946808388509", "11405975 8 18412824698866178362", "12011746 2 18336260168248550757", "12173636 292 18408598150177456277", "12236239 1 17240490186609606663", "12969540 114 18188469325675210741", "13081056 2 18411136926710376596", "13533116 47 17604141519908612115", "14341114 176 18410299099161130740", "15042514 8 18262246624708861323", "15196674 1 18411701023404092237", "15536298 74 18410856594379739028", "1813 80 17022900189684140708", "18186145 218 18114173142932093718", "19141452 34 18341333370274956039", "20510252 161 18340486656438653953", "20645477 56 18408603673209940966", "20645477 70 17704077291883502590", "21065198 57 18412545427075711046", "21267235 1 18261122854641047543", "21652331 79 18407757049351992724", "22224240 67 18410582778184039059", "2297311 6 18335996267708277366", "23175994 123 17489592242236774665", "23402539 116 18412259528477936199", "23557571 272 18268159832095772774", "23559900 14 18413387648993529794", "2838139 119 16056318290147544113", "3004659 81 18116442445429444950", "3545911 37 18411982485944456284", "4214541 1 18411419496951155518", "474 4 17313954159320422892", "5104073 3 18410855490256432154", "58051976 100 18413390938632965438", "77779 3 18412263960604460958", "9709674 26 18411420656735127086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3546, 10, -1 }, { 1089, 10, -2 }, { 229, 10, -2 }, { 87, 10, -2 }, { 398, 10, -2 }, { 5, 10, -2 }, { -9, 10, -2 }, { -57, 10, -2 }, { -95, 10, -2 }, { 77, 10, -2 }, { 5, 10, -2 }, { 2, 10, -1 }, { -16, 10, -2 }, { 99, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 714803, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2116, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.57", "11 -0.14", "12 -0.15", "13 -0.15", "16 0.14", "17 0.14", "18 0.14", "2 -0.81", "25 0.37", "26 0.15", "27 0.15", "3 -0.55", "4 0.33", "5 0.27", "6 0.27", "7 0.12", "8 -0.14", "9 -0.14" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "1 2 cation", "1 3 donor", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }