PC-Compounds ::= { { id { id cid 119216 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15 }, aid2 { 6, 13, 7, 14, 8, 19, 15, 9, 10, 11, 8, 9, 8, 10, 16, 17, 12, 18, 15, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 5, lbottom 18, right 12, rtop 15, rbottom 20, parity any, 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 }, conformers { { x { { 13448, 10, -4 }, { 25362, 10, -4 }, { 32884, 10, -4 }, { -55028, 10, -4 }, { -7341, 10, -4 }, { 9918, 10, -4 }, { 1593, 10, -3 }, { 19679, 10, -4 }, { -3592, 10, -4 }, { 2419, 10, -4 }, { -21428, 10, -4 }, { -31603, 10, -4 }, { 15036, 10, -4 }, { 29772, 10, -4 }, { -45455, 10, -4 }, { -10903, 10, -4 }, { -388, 10, -4 }, { -23642, 10, -4 }, { 33604, 10, -4 }, { -30314, 10, -4 }, { 22656, 10, -4 }, { 5517, 10, -4 }, { 18255, 10, -4 }, { 2143, 10, -3 }, { 34271, 10, -4 }, { 37336, 10, -4 }, { -4671, 10, -3 } }, y { { 2555, 10, -3 }, { -20823, 10, -4 }, { 5827, 10, -4 }, { 1922, 10, -4 }, { -4507, 10, -4 }, { 12394, 10, -4 }, { -10999, 10, -4 }, { 2434, 10, -4 }, { 8924, 10, -4 }, { -14469, 10, -4 }, { -8127, 10, -4 }, { 3, 10, -3 }, { 3211, 10, -3 }, { -25187, 10, -4 }, { -5078, 10, -4 }, { 16952, 10, -4 }, { -24978, 10, -4 }, { -18354, 10, -4 }, { 15504, 10, -4 }, { 10255, 10, -4 }, { 27115, 10, -4 }, { 32359, 10, -4 }, { 42389, 10, -4 }, { -29431, 10, -4 }, { -169, 10, -2 }, { -32951, 10, -4 }, { -15544, 10, -4 } }, z { { -3141, 10, -4 }, { -1944, 10, -4 }, { -2541, 10, -4 }, { 3632, 10, -4 }, { -2549, 10, -4 }, { -2852, 10, -4 }, { -2241, 10, -4 }, { -2545, 10, -4 }, { -2853, 10, -4 }, { -2243, 10, -4 }, { -255, 10, -3 }, { 952, 10, -4 }, { 9422, 10, -4 }, { 10898, 10, -4 }, { 555, 10, -4 }, { -3287, 10, -4 }, { -1999, 10, -4 }, { -5544, 10, -4 }, { -32, 10, -2 }, { 4277, 10, -4 }, { 15488, 10, -4 }, { 14822, 10, -4 }, { 7537, 10, -4 }, { 16575, 10, -4 }, { 16456, 10, -4 }, { 9467, 10, -4 }, { -2683, 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 "0001D1B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 578822, 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 { 25373, 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 { "10130415 120 18334858260251976539", "11471102 20 18410011035630702679", "12346645 6 18342742926838268039", "12507560 14 18339638928246238995", "12644460 14 18335425681123577691", "13134695 92 18339070515146697405", "13140716 1 18121774199726949360", "13922767 16 18341050808687265549", "14178342 30 17975124663145188747", "15442244 35 18339928095799013985", "15501101 241 18259987076177406351", "16945 1 18338222873343907422", "17041 49 18341618058087306795", "20339313 130 18341334392208179431", "20559304 39 18412547608592056229", "20645477 70 18408885110123393999", "20671657 1 18341051929457185799", "20871998 22 18125724491486842870", "21041028 32 18267861688045141453", "21296965 67 18264203612975640190", "21524375 3 17839739610004677588", "2255824 54 18339364166149872799", "22854114 111 18340207517770918101", "2334 1 17617658095616343804", "23419403 2 17972004047298000212", "2748010 2 18194949765262182028", "3060560 45 17988935469571739518", "3071541 37 18261119611872076700", "3091708 16 9358431106257034128", "31174 14 18335414677686364581", "5104073 3 18410580604746036171", "53812653 166 18338796835604167892", "54173680 148 17689433780754099214", "58807428 26 18051390049760278760", "7364860 26 18342176704135461220", "81228 2 17690841155758828814", "84936 182 17914614101588973897", "9999458 23 18263648527133751092" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28522, 10, -2 }, { 707, 10, -2 }, { 286, 10, -2 }, { 79, 10, -2 }, { 1188, 10, -2 }, { 157, 10, -2 }, { -14, 10, -2 }, { -175, 10, -2 }, { -122, 10, -2 }, { -372, 10, -2 }, { -86, 10, -2 }, { -31, 10, -2 }, { 0, 10, 0 }, { -32, 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 { 588986, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1651, 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, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 -0.15", "11 -0.18", "12 -0.14", "13 0.28", "14 0.28", "15 0.5", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.36", "20 0.15", "27 0.06", "3 -0.53", "4 -0.57", "5 0.03", "6 0.08", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }