PC-Compound ::= { id { id cid 45280985 }, 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 }, element { f, f, f, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 18, 18, 18 }, aid2 { 17, 17, 17, 12, 13, 6, 10, 11, 7, 27, 14, 9, 15, 16, 12, 19, 20, 13, 21, 22, 23, 24, 25, 26, 15, 16, 17, 18, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 14, rtop 16, rbottom 15, parity opposite, 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, 28, 29, 30 }, conformers { { x { { -19228, 10, -4 }, { -39264, 10, -4 }, { -33635, 10, -4 }, { 47579, 10, -4 }, { 22035, 10, -4 }, { 10438, 10, -4 }, { -683, 10, -4 }, { -31191, 10, -4 }, { -22505, 10, -4 }, { 33819, 10, -4 }, { 23448, 10, -4 }, { 46367, 10, -4 }, { 36229, 10, -4 }, { -10631, 10, -4 }, { -24382, 10, -4 }, { -10633, 10, -4 }, { -29112, 10, -4 }, { 135, 10, -3 }, { 33062, 10, -4 }, { 34712, 10, -4 }, { 23931, 10, -4 }, { 14952, 10, -4 }, { 55256, 10, -4 }, { 46299, 10, -4 }, { 35797, 10, -4 }, { 37673, 10, -4 }, { 10809, 10, -4 }, { 9377, 10, -4 }, { 4581, 10, -4 }, { -1434, 10, -4 } }, y { { -21126, 10, -4 }, { -13757, 10, -4 }, { -1847, 10, -3 }, { -5581, 10, -4 }, { -2547, 10, -4 }, { 5515, 10, -4 }, { -1857, 10, -4 }, { 11067, 10, -4 }, { 228, 10, -2 }, { 4442, 10, -4 }, { -4651, 10, -4 }, { -3647, 10, -4 }, { -12538, 10, -4 }, { 512, 10, -3 }, { 852, 10, -4 }, { 19423, 10, -4 }, { -13041, 10, -4 }, { 27996, 10, -4 }, { 5628, 10, -4 }, { 14444, 10, -4 }, { 4969, 10, -4 }, { -10295, 10, -4 }, { 1769, 10, -4 }, { -13392, 10, -4 }, { -22597, 10, -4 }, { -13658, 10, -4 }, { 8654, 10, -4 }, { 24864, 10, -4 }, { 28935, 10, -4 }, { 38116, 10, -4 } }, z { { 5412, 10, -4 }, { 9806, 10, -4 }, { -10728, 10, -4 }, { -712, 10, -3 }, { 4905, 10, -4 }, { 742, 10, -3 }, { 6068, 10, -4 }, { -5259, 10, -4 }, { -557, 10, -3 }, { 10185, 10, -4 }, { -9569, 10, -4 }, { 6984, 10, -4 }, { -12312, 10, -4 }, { 1743, 10, -4 }, { -1046, 10, -4 }, { -1541, 10, -4 }, { 846, 10, -4 }, { -225, 10, -4 }, { 2106, 10, -3 }, { 5728, 10, -4 }, { -14849, 10, -4 }, { -13592, 10, -4 }, { 10372, 10, -4 }, { 12019, 10, -4 }, { -7959, 10, -4 }, { -23105, 10, -4 }, { 17135, 10, -4 }, { -6939, 10, -4 }, { 10168, 10, -4 }, { -3415, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2EED900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 576036, 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 { 31652, 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 { "10989021 7 18336550537554184409", "12173636 292 17903913357753162429", "12236239 1 17168144499124139832", "12363563 72 18337112374973828515", "12553582 1 18335135436108972411", "13296908 3 18131067121759950450", "14386348 63 18131632266299339278", "17357779 13 18270098223887753775", "19141452 34 18059859497734963335", "200 152 15502373430776616234", "20279233 1 18131064905393366958", "20645476 183 17676771955425615709", "20645477 56 18265052444516129925", "20693207 138 17916037771920859078", "20871998 22 18267586982253432961", "20871999 31 18335137575002328461", "21061003 4 17489585675237157888", "21079973 296 18413384341636518904", "21728266 224 18189034453013864898", "22213442 358 18411980294941488100", "23402539 116 18187642484277916862", "23557571 272 18413108342722303952", "23559900 14 18269551629676327150", "2748010 2 18191007097180820485", "3268164 11 18113894944683094948", "573450 72 18041830711000215362", "6049 1 18130784547303618176", "633830 44 15647907989969988912", "7364860 26 18052819440166344321", "77492 1 17168143395428366624", "81228 2 18337118886149517929", "9709674 26 18057322791049193062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31784, 10, -2 }, { 831, 10, -2 }, { 233, 10, -2 }, { 104, 10, -2 }, { 614, 10, -2 }, { 94, 10, -2 }, { -7, 10, -2 }, { -372, 10, -2 }, { -34, 10, -2 }, { -23, 10, -1 }, { -27, 10, -2 }, { 55, 10, -2 }, { -24, 10, -2 }, { 92, 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 { 661612, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1824, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 15, 14, 1, 13, 8, 2, 11, 6, 9, 7, 12, 4, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.34", "10 0.27", "11 0.27", "12 0.28", "13 0.28", "14 0.45", "15 0.39", "16 0.39", "17 1.08", "18 0.06", "2 -0.34", "27 0.36", "3 -0.34", "4 -0.56", "5 -0.54", "6 -0.31", "7 -0.5", "8 -0.45", "9 -0.45" } }, { 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 { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 4 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 8 9 14 15 16 rings", "6 4 5 10 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }