PC-Compounds ::= { { id { id cid 65434555 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 10, 8, 19, 9, 7, 9, 20, 14, 28, 29, 8, 9, 10, 11, 12, 13, 15, 16, 21, 17, 22, 18, 23, 16, 17, 18, 24, 25, 26, 27, 30, 31, 32 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, double, 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 }, conformers { { x { { -9794, 10, -4 }, { -27013, 10, -4 }, { -2957, 10, -4 }, { 5808, 10, -4 }, { 6121, 10, -3 }, { -18021, 10, -4 }, { 19781, 10, -4 }, { -2882, 10, -3 }, { -452, 10, -3 }, { -2009, 10, -3 }, { 24744, 10, -4 }, { 28577, 10, -4 }, { -4169, 10, -3 }, { 473, 10, -2 }, { -32961, 10, -4 }, { 38502, 10, -4 }, { 42336, 10, -4 }, { -4376, 10, -3 }, { -38631, 10, -4 }, { 3221, 10, -4 }, { 18582, 10, -4 }, { 24843, 10, -4 }, { -50556, 10, -4 }, { -3457, 10, -3 }, { 4226, 10, -3 }, { 49088, 10, -4 }, { -53776, 10, -4 }, { 64816, 10, -4 }, { 67592, 10, -4 }, { -35346, 10, -4 }, { -43255, 10, -4 }, { -45728, 10, -4 } }, y { { -23682, 10, -4 }, { 20336, 10, -4 }, { 15001, 10, -4 }, { -4862, 10, -4 }, { 4283, 10, -4 }, { -1645, 10, -4 }, { -2556, 10, -4 }, { 6871, 10, -4 }, { 3657, 10, -4 }, { -15397, 10, -4 }, { 9516, 10, -4 }, { -12354, 10, -4 }, { 1635, 10, -4 }, { 1988, 10, -4 }, { -20633, 10, -4 }, { 11788, 10, -4 }, { -10083, 10, -4 }, { -12117, 10, -4 }, { 28255, 10, -4 }, { -13886, 10, -4 }, { 1757, 10, -3 }, { -21805, 10, -4 }, { 7611, 10, -4 }, { -31339, 10, -4 }, { 21232, 10, -4 }, { -17797, 10, -4 }, { -16207, 10, -4 }, { 13029, 10, -4 }, { -2821, 10, -4 }, { 38685, 10, -4 }, { 25852, 10, -4 }, { 27633, 10, -4 } }, z { { -4565, 10, -4 }, { 2187, 10, -4 }, { -7315, 10, -4 }, { 1588, 10, -4 }, { 293, 10, -4 }, { -122, 10, -3 }, { 1263, 10, -4 }, { 1113, 10, -4 }, { -254, 10, -3 }, { -231, 10, -3 }, { -3662, 10, -4 }, { 5866, 10, -4 }, { 2354, 10, -4 }, { 618, 10, -4 }, { -1068, 10, -4 }, { -3981, 10, -4 }, { 5544, 10, -4 }, { 1262, 10, -4 }, { 4574, 10, -4 }, { 5508, 10, -4 }, { -7395, 10, -4 }, { 9726, 10, -4 }, { 4164, 10, -4 }, { -192, 10, -3 }, { -7839, 10, -4 }, { 9158, 10, -4 }, { 2224, 10, -4 }, { -3281, 10, -4 }, { 3622, 10, -4 }, { 5155, 10, -4 }, { 14209, 10, -4 }, { -3747, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E673BB00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 780277, 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 { 3553, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 17980197805997405663", "10595046 47 18336547217939674700", "10616163 171 18410857693664812174", "10912923 1 18040995138039949720", "11315181 36 18261392273734320016", "12107183 9 17832138329850352770", "12173636 292 18341607118573501927", "12236239 1 18113053843915244290", "12251169 10 18410011048251736924", "12390115 104 18058183743124496617", "13140716 1 18194973065855654947", "13167823 11 18407758140563608954", "13897977 58 18410013247148391807", "14420673 8 18049726222358946914", "15042514 8 18267870669481777039", "15196674 1 18409448051301861418", "15442244 35 18408322168274064692", "17804303 29 18271526493760821347", "17844677 252 18342184383959252496", "1813 80 17095531660330649902", "19050596 39 18334574663845907450", "19422 9 18333450941118303210", "200 152 18334853956610141946", "20281475 54 18334568028132121098", "20510252 161 18273219681680557225", "21033648 29 17203312404366355976", "21065198 48 18334853892481025346", "21267235 1 18335710467826333578", "2297311 6 18201731677209256196", "2306618 200 18131641084289094227", "23175994 123 16845578629531258192", "23402539 116 18343295998910032751", "23402655 69 18407760322707448204", "23557571 272 18272940422928180524", "23559900 14 18270390702201846616", "34797466 226 17631464513388469476", "350125 39 18411139147683443217", "3545911 37 18410293609707473772", "4214541 1 18410573968130071384", "474 4 17387136566833646324", "5104073 3 18335415743133640752", "542803 24 17203613700617078610", "559249 180 18337387132975194170", "573450 72 18336538352636682602", "6327066 14 18118398446007220533", "77779 3 18410293605787072370", "9709674 26 18411143536660264110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36204, 10, -2 }, { 1116, 10, -2 }, { 231, 10, -2 }, { 7, 10, -1 }, { 963, 10, -2 }, { 51, 10, -2 }, { 1, 10, -2 }, { 109, 10, -2 }, { 11, 10, -1 }, { -292, 10, -2 }, { 6, 10, -2 }, { 8, 10, -2 }, { 2, 10, -2 }, { -85, 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 { 7822, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1991, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 1, 11, 12, 10, 2, 7, 6, 4, 8, 3, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.19", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.28", "2 -0.36", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.57", "4 -0.55", "5 -0.9", "6 0.09", "7 0.12", "8 0.08", "9 0.54" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 8 10 13 15 18 rings", "6 7 11 12 14 16 17 rings" } } }, count { heavy-atom 19, 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 } } }