PC-Compounds ::= { { id { id cid 5739868 }, 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, 33, 34, 35 }, element { o, o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 20, 22, 23, 23, 23 }, aid2 { 18, 21, 9, 9, 22, 10, 21, 26, 18, 21, 31, 15, 22, 32, 12, 12, 13, 14, 16, 17, 18, 14, 24, 25, 19, 20, 19, 27, 20, 28, 29, 30, 23, 33, 34, 35 }, order { double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 24, right 14, rtop 25, rbottom 11, 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, 31, 32, 33, 34, 35 }, conformers { { x { { -55017, 10, -4 }, { -45881, 10, -4 }, { -16838, 10, -4 }, { -36986, 10, -4 }, { 63619, 10, -4 }, { -2914, 10, -3 }, { -50644, 10, -4 }, { 54343, 10, -4 }, { -28668, 10, -4 }, { -24539, 10, -4 }, { 13256, 10, -4 }, { -33087, 10, -4 }, { -10616, 10, -4 }, { -1278, 10, -4 }, { 40582, 10, -4 }, { 17965, 10, -4 }, { 21925, 10, -4 }, { -47214, 10, -4 }, { 31722, 10, -4 }, { 35683, 10, -4 }, { -42135, 10, -4 }, { 64686, 10, -4 }, { 78262, 10, -4 }, { -8323, 10, -4 }, { -4362, 10, -4 }, { -22566, 10, -4 }, { 11407, 10, -4 }, { 18249, 10, -4 }, { 35404, 10, -4 }, { 41912, 10, -4 }, { -60238, 10, -4 }, { 57115, 10, -4 }, { 79343, 10, -4 }, { 8608, 10, -3 }, { 79397, 10, -4 } }, y { { 12258, 10, -4 }, { -31978, 10, -4 }, { 22066, 10, -4 }, { 28224, 10, -4 }, { -8081, 10, -4 }, { -16345, 10, -4 }, { -9937, 10, -4 }, { 2637, 10, -4 }, { 19779, 10, -4 }, { -3331, 10, -4 }, { -1302, 10, -4 }, { 6277, 10, -4 }, { -1597, 10, -4 }, { -2696, 10, -4 }, { 1325, 10, -4 }, { 5292, 10, -4 }, { -6612, 10, -4 }, { 346, 10, -3 }, { 6615, 10, -4 }, { -529, 10, -3 }, { -20271, 10, -4 }, { -1973, 10, -4 }, { 1478, 10, -4 }, { -135, 10, -4 }, { -4706, 10, -4 }, { -23533, 10, -4 }, { 9712, 10, -4 }, { -11802, 10, -4 }, { 11827, 10, -4 }, { -965, 10, -3 }, { -12459, 10, -4 }, { 7578, 10, -4 }, { 12342, 10, -4 }, { -2505, 10, -4 }, { -2892, 10, -4 } }, z { { -699, 10, -3 }, { 2434, 10, -4 }, { 1827, 10, -4 }, { -4597, 10, -4 }, { -1365, 10, -3 }, { 4519, 10, -4 }, { -2306, 10, -4 }, { 5189, 10, -4 }, { -1022, 10, -4 }, { 3724, 10, -4 }, { -425, 10, -4 }, { -102, 10, -4 }, { 7224, 10, -4 }, { -242, 10, -3 }, { 3304, 10, -4 }, { 10812, 10, -4 }, { -9836, 10, -4 }, { -3489, 10, -4 }, { 12688, 10, -4 }, { -7958, 10, -4 }, { 1616, 10, -4 }, { -3065, 10, -4 }, { 2524, 10, -4 }, { 17719, 10, -4 }, { -12671, 10, -4 }, { 7431, 10, -4 }, { 1825, 10, -3 }, { -1865, 10, -3 }, { 2149, 10, -3 }, { -15643, 10, -4 }, { -4507, 10, -4 }, { 13647, 10, -4 }, { 3151, 10, -4 }, { -4002, 10, -4 }, { 12485, 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 "0057955C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828012, 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 { 55972, 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 { "10411042 1 18120374522264034675", "10595046 47 18260268573045690882", "11089746 13 17167864179857706828", "11315181 36 17967534596728603540", "11524674 6 16773797021692267247", "11545043 162 18341612646112178426", "12091667 2 18040156227410060370", "12107183 9 17539677015822471736", "12166972 35 17603870056405683700", "12236239 1 17168142325780965424", "12403259 415 17989198266131246952", "13288520 33 18410293644547448499", "13583140 156 18131910459699691287", "13668630 136 16415478255352624396", "1420 363 17918280865614431494", "14573314 32 18340489976490091190", "15183329 4 18334859377660703578", "15961568 22 18116990186144269148", "17844677 252 18410298042773444152", "18681886 176 18334853978649331688", "18927931 339 18409451414451301199", "19489759 90 18334295366159133562", "200 152 15864064377697757647", "20567600 75 18201163174549034102", "20645477 70 17131556029401816494", "21033648 29 17703776012311462792", "21065201 7 18410288099280446035", "21267235 1 18335142050954499203", "21623969 137 17203334407895438686", "21792961 116 17846223229354532126", "220451 1 18040714749326169554", "2297311 6 18410577309904544291", "23081809 10 17530686507459475690", "23402539 116 18261107495468777510", "23536379 177 18260267426558441906", "23557571 272 18343866597799677457", "23559900 14 18413102866274861929", "23569943 247 14475863800945400652", "335352 9 18408880738284237869", "3545911 37 18411418393176098521", "4073 2 18260272949665410378", "4214541 1 18410292505974900713", "542803 24 17167580488213491602", "59755656 215 18413107238726006342", "6327066 14 17752475465972118213", "67856867 119 18115312296934419700", "7495541 125 18059858415307934584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42406, 10, -2 }, { 1715, 10, -2 }, { 204, 10, -2 }, { 96, 10, -2 }, { 2098, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { 213, 10, -2 }, { 218, 10, -2 }, { -48, 10, -1 }, { 4, 10, -2 }, { 8, 10, -1 }, { 1, 10, -2 }, { 139, 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 { 912893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2299, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.11", "11 0.03", "12 0.22", "13 -0.15", "14 -0.18", "15 0.12", "16 -0.15", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.69", "22 0.57", "23 0.06", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.37", "32 0.37", "4 -0.52", "5 -0.57", "6 -0.54", "7 -0.49", "8 -0.55", "9 0.84" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "6 11 15 16 17 19 20 rings", "6 6 7 10 12 18 21 rings" } } }, count { heavy-atom 23, 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 21 } } }