PC-Compounds ::= { { id { id cid 8554 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 13, 13, 13, 14, 14, 14 }, aid2 { 11, 13, 12, 14, 11, 12, 6, 7, 11, 8, 12, 9, 15, 10, 16, 10, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 21516, 10, -4 }, { -22187, 10, -4 }, { 21521, 10, -4 }, { -3606, 10, -4 }, { 5529, 10, -4 }, { -7628, 10, -4 }, { 8135, 10, -4 }, { -18181, 10, -4 }, { -2418, 10, -4 }, { -15576, 10, -4 }, { 16766, 10, -4 }, { -10672, 10, -4 }, { 32576, 10, -4 }, { -25777, 10, -4 }, { 18345, 10, -4 }, { -28542, 10, -4 }, { -392, 10, -4 }, { -23792, 10, -4 }, { 41186, 10, -4 }, { 29742, 10, -4 }, { 35256, 10, -4 }, { -17966, 10, -4 }, { -27472, 10, -4 }, { -35061, 10, -4 } }, y { { -6114, 10, -4 }, { -14775, 10, -4 }, { -4593, 10, -4 }, { -18922, 10, -4 }, { 7763, 10, -4 }, { 3133, 10, -4 }, { 21405, 10, -4 }, { 12146, 10, -4 }, { 30418, 10, -4 }, { 25787, 10, -4 }, { -14, 10, -2 }, { -11055, 10, -4 }, { -15185, 10, -4 }, { -28608, 10, -4 }, { 25135, 10, -4 }, { 8861, 10, -4 }, { 41041, 10, -4 }, { 32812, 10, -4 }, { -10296, 10, -4 }, { -24169, 10, -4 }, { -18066, 10, -4 }, { -34838, 10, -4 }, { -31396, 10, -4 }, { -30079, 10, -4 } }, z { { 9395, 10, -4 }, { 4119, 10, -4 }, { -13481, 10, -4 }, { -8655, 10, -4 }, { -1132, 10, -4 }, { -1019, 10, -4 }, { 162, 10, -4 }, { 385, 10, -4 }, { 1567, 10, -4 }, { 1677, 10, -4 }, { -2582, 10, -4 }, { -2348, 10, -4 }, { 8697, 10, -4 }, { 3215, 10, -4 }, { 88, 10, -4 }, { 386, 10, -4 }, { 2567, 10, -4 }, { 2741, 10, -4 }, { 4043, 10, -4 }, { 3133, 10, -4 }, { 18897, 10, -4 }, { 7672, 10, -4 }, { -7228, 10, -4 }, { 8797, 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 "0000216A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 47589, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15225, 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 { "1 1 17114096664746177604", "10980938 120 17548142585552606923", "11680986 33 18267568264606816841", "12423570 1 13946131716627444700", "13538477 17 18188497865347848150", "14817 1 13668177904334362326", "15279308 132 17621321230400354438", "15502708 68 17258777551865695609", "161256 15 17979929520226360021", "16945 1 18266748973714323341", "19021347 4 17906449922587999499", "193761 8 18339079418577446029", "20510252 161 17911511004818296824", "20645476 183 17826818952661345852", "20645477 70 17621323867700737223", "20871998 184 18272081661107077206", "20871998 22 18197509621267705390", "21650355 55 18264750117747010570", "2334 1 18268151053198521765", "23402539 116 18054203480645215165", "23559900 14 17840591389005984790", "257057 1 18266164192473778483", "2748010 2 18341611576718237901", "3071541 236 18192143794007249515", "43471831 8 17471851403253311051", "528862 383 17620194673221077719", "54173680 148 18337952294525452090", "58807428 26 17473819528945659227", "7364860 26 17550965014430971559", "81228 2 18341892944288825233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26464, 10, -2 }, { 364, 10, -2 }, { 357, 10, -2 }, { 87, 10, -2 }, { 82, 10, -2 }, { 443, 10, -2 }, { 9, 10, -2 }, { -273, 10, -2 }, { -76, 10, -2 }, { 31, 10, -2 }, { -41, 10, -2 }, { 48, 10, -2 }, { -14, 10, -2 }, { 18, 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 { 552853, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1509, 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 "2010.05.05" }, value ivec { 1, 9, 2, 8, 7, 3, 4, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 -0.15", "11 0.63", "12 0.63", "13 0.28", "14 0.28", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.43", "3 -0.57", "4 -0.57", "5 0.09", "6 0.09", "7 -0.15", "8 -0.15", "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 { 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 { "3", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 14, 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 1 } } }