PC-Compounds ::= { { id { id cid 5282096 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12 }, aid2 { 7, 20, 9, 21, 12, 22, 5, 6, 8, 7, 13, 10, 14, 9, 11, 15, 10, 16, 12, 17, 18, 19 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 4, lbottom 15, right 11, rtop 17, rbottom 12, 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 }, conformers { { x { { 30989, 10, -4 }, { 37158, 10, -4 }, { -48815, 10, -4 }, { -2471, 10, -4 }, { 7759, 10, -4 }, { 626, 10, -4 }, { 21085, 10, -4 }, { -16367, 10, -4 }, { 24182, 10, -4 }, { 13953, 10, -4 }, { -26989, 10, -4 }, { -41109, 10, -4 }, { 547, 10, -3 }, { -6996, 10, -4 }, { -18162, 10, -4 }, { 16231, 10, -4 }, { -25684, 10, -4 }, { -45305, 10, -4 }, { -41992, 10, -4 }, { 39555, 10, -4 }, { 37375, 10, -4 }, { -45317, 10, -4 } }, y { { -16895, 10, -4 }, { 10193, 10, -4 }, { 4639, 10, -4 }, { -218, 10, -3 }, { -11659, 10, -4 }, { 11414, 10, -4 }, { -7544, 10, -4 }, { -647, 10, -3 }, { 6049, 10, -4 }, { 15529, 10, -4 }, { 915, 10, -4 }, { -3992, 10, -4 }, { -2229, 10, -3 }, { 1915, 10, -3 }, { -16598, 10, -4 }, { 26151, 10, -4 }, { 10967, 10, -4 }, { -3733, 10, -4 }, { -14209, 10, -4 }, { -12283, 10, -4 }, { 19912, 10, -4 }, { 3975, 10, -4 } }, z { { 678, 10, -4 }, { -186, 10, -4 }, { 4973, 10, -4 }, { 298, 10, -4 }, { 57, 10, -3 }, { -133, 10, -4 }, { 409, 10, -4 }, { 466, 10, -4 }, { -23, 10, -4 }, { -292, 10, -4 }, { -3487, 10, -4 }, { -3273, 10, -4 }, { 895, 10, -4 }, { -151, 10, -4 }, { 4016, 10, -4 }, { -584, 10, -4 }, { -7392, 10, -4 }, { -13373, 10, -4 }, { 552, 10, -4 }, { 514, 10, -4 }, { -492, 10, -4 }, { 14025, 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 "0050993000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 26778, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25376, 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 18410006611445135691", "10219947 1 18342176661217514751", "10980938 120 18410570695206599935", "11062470 55 17918275372155899117", "11471102 20 18409725158164690533", "12032990 46 18336266743163122167", "12346645 6 18343585144260613870", "12932764 1 17561070432623349365", "14144814 61 18413389834883833753", "14251717 144 18411414012193678471", "14325111 11 18410572916174151367", "14576447 43 18057026120452055935", "14993402 34 17917713530050780924", "15219456 202 18260537897090611549", "15442244 35 18268713805451611257", "15775835 57 18342739662742003901", "16945 1 18337958995001344976", "17844478 74 17822007593179322437", "18186145 218 18113051619470487551", "20201158 50 18334293188447288106", "20606313 2 18409727374083063052", "20645477 70 18411415081846491039", "20871998 22 18127412242062215350", "23402539 116 17060616711550955309", "23402655 69 18412819179954476877", "2748010 2 18265322920482178100", "449060 62 18412545439971142892", "522135 26 18410012126378276895", "528886 8 18339073895254167626", "53812653 166 18269549597661028144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 719, 10, -2 }, { 145, 10, -2 }, { 63, 10, -2 }, { 732, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { -23, 10, -2 }, { 24, 10, -2 }, { -124, 10, -2 }, { 2, 10, -2 }, { 16, 10, -2 }, { -1, 10, -2 }, { -15, 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 { 474209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1317, 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, 3, 4, 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 { "20", "1 -0.53", "10 -0.15", "11 -0.29", "12 0.42", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.53", "20 0.45", "21 0.45", "22 0.4", "3 -0.68", "4 0.03", "5 -0.15", "6 -0.15", "7 0.08", "8 -0.18", "9 0.08" } }, { 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 { 2, 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 donor", "1 2 donor", "1 3 acceptor", "1 3 donor", "6 4 5 6 7 9 10 rings" } } }, count { heavy-atom 12, 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 10 } } }