PC-Compounds ::= { { id { id cid 17516 }, 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 { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 15, 15, 15 }, aid2 { 11, 14, 14, 14, 15, 29, 5, 7, 8, 16, 6, 9, 10, 17, 18, 19, 20, 21, 22, 23, 11, 24, 12, 13, 12, 25, 26, 27, 28, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 16702, 10, -4 }, { 22825, 10, -4 }, { 382, 10, -2 }, { -286, 10, -2 }, { -18343, 10, -4 }, { -21628, 10, -4 }, { -24672, 10, -4 }, { -31778, 10, -4 }, { -5463, 10, -4 }, { -12034, 10, -4 }, { 4133, 10, -4 }, { 846, 10, -4 }, { -15545, 10, -4 }, { 25778, 10, -4 }, { 4958, 10, -3 }, { -37997, 10, -4 }, { -3165, 10, -3 }, { -15762, 10, -4 }, { -32818, 10, -4 }, { -22582, 10, -4 }, { -348, 10, -2 }, { -39996, 10, -4 }, { -23151, 10, -4 }, { -2752, 10, -4 }, { 8371, 10, -4 }, { -13833, 10, -4 }, { -9525, 10, -4 }, { -26047, 10, -4 }, { 39407, 10, -4 }, { 52922, 10, -4 }, { 47045, 10, -4 }, { 57554, 10, -4 } }, y { { 488, 10, -4 }, { -2039, 10, -4 }, { -5543, 10, -4 }, { -1363, 10, -3 }, { -2946, 10, -4 }, { 10365, 10, -4 }, { -23842, 10, -4 }, { -20961, 10, -4 }, { -6267, 10, -4 }, { 20357, 10, -4 }, { 3726, 10, -4 }, { 17038, 10, -4 }, { 34589, 10, -4 }, { -2384, 10, -4 }, { -8952, 10, -4 }, { -9019, 10, -4 }, { 13003, 10, -4 }, { -29566, 10, -4 }, { -30969, 10, -4 }, { -18811, 10, -4 }, { -13856, 10, -4 }, { -28058, 10, -4 }, { -2657, 10, -3 }, { -16593, 10, -4 }, { 24782, 10, -4 }, { 36907, 10, -4 }, { 41407, 10, -4 }, { 36589, 10, -4 }, { -5471, 10, -4 }, { -18973, 10, -4 }, { -8714, 10, -4 }, { -1776, 10, -4 } }, z { { -9838, 10, -4 }, { 1245, 10, -3 }, { -4565, 10, -4 }, { 1847, 10, -4 }, { 95, 10, -4 }, { 2663, 10, -4 }, { 12691, 10, -4 }, { -11324, 10, -4 }, { -4106, 10, -4 }, { 103, 10, -3 }, { -5739, 10, -4 }, { -3171, 10, -4 }, { 3777, 10, -4 }, { 541, 10, -4 }, { 3652, 10, -4 }, { 518, 10, -3 }, { 5959, 10, -4 }, { 9895, 10, -4 }, { 1438, 10, -3 }, { 22197, 10, -4 }, { -19099, 10, -4 }, { -9879, 10, -4 }, { -15076, 10, -4 }, { -6152, 10, -4 }, { -4448, 10, -4 }, { 14336, 10, -4 }, { -2326, 10, -4 }, { 1392, 10, -4 }, { -14646, 10, -4 }, { 858, 10, -4 }, { 14276, 10, -4 }, { 1577, 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 "0000446C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 367662, 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 { "11357001 24 18337117782511519833", "12363563 72 18338801246425246455", "12500047 106 18123464986665066272", "12532896 13 17908429056572099501", "12553582 1 18196388110854694119", "13140716 1 18339934800211574633", "15653759 3 18131067113280857378", "16945 1 18340216180625138613", "17841504 4 18048887591338930771", "19422 9 18187652371356065766", "20361792 2 18269557315733096351", "20510252 161 18055638313181235001", "20524608 308 18197782106909442581", "20645477 70 17761202616115843735", "20671657 53 17458343091199624654", "20711985 344 18410284783871564057", "20871998 184 18272656722746811295", "21524375 3 17693370045372336957", "21650355 55 18411138043301555897", "22112679 90 18269015213524672673", "2306618 200 17917714556537460843", "232386 152 18335711571421685551", "23402539 116 18271799082835591597", "23419403 2 17834070442432405629", "23526113 38 17901370505649348059", "23557571 272 18200888262198072580", "23559900 14 18409440397923302112", "257057 1 18269269243734033221", "2748010 2 18269835479321891085", "3071541 236 18263641762797727149", "3086196 2 18411696578223665156", "633830 44 11675690310337211987", "6338986 31 18270111465330176687", "7364860 26 17763746889863271081", "81228 2 18339653247935936869" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 655, 10, -2 }, { 298, 10, -2 }, { 101, 10, -2 }, { 937, 10, -2 }, { 214, 10, -2 }, { 8, 10, -2 }, { -465, 10, -2 }, { 46, 10, -2 }, { -338, 10, -2 }, { 49, 10, -2 }, { -24, 10, -2 }, { -43, 10, -2 }, { -27, 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 { 59395, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1699, 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 "2012.02.08" }, value ivec { 1, 22, 27, 53, 38, 47, 20, 26, 23, 60, 62, 46, 61, 24, 45, 19, 59, 48, 7, 41, 21, 8, 52, 51, 58, 54, 12, 13, 57, 50, 55, 14, 39, 29, 10, 30, 63, 11, 32, 16, 40, 17, 15, 9, 18, 56, 36, 31, 4, 43, 3, 35, 42, 37, 49, 34, 33, 44, 5, 6, 28, 2, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.23", "10 -0.14", "11 0.08", "12 -0.15", "13 0.14", "14 0.78", "15 0.3", "17 0.15", "2 -0.57", "24 0.15", "25 0.15", "29 0.37", "3 -0.73", "4 0.14", "5 -0.14", "6 -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 { "4", "1 2 acceptor", "1 3 donor", "3 4 7 8 hydrophobe", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 } } }