PC-Compounds ::= { { id { id cid 70160973 }, 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 }, element { o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 17, 6, 17, 26, 9, 30, 31, 5, 6, 8, 7, 19, 20, 10, 12, 13, 9, 21, 11, 11, 22, 23, 14, 24, 15, 25, 16, 27, 16, 28, 29, 18, 32, 33, 34 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, 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, 33, 34 }, conformers { { x { { -29496, 10, -4 }, { -11319, 10, -4 }, { -21545, 10, -4 }, { -4974, 10, -4 }, { 7414, 10, -4 }, { -13735, 10, -4 }, { 19505, 10, -4 }, { -756, 10, -3 }, { -18906, 10, -4 }, { -25082, 10, -4 }, { -27668, 10, -4 }, { 26632, 10, -4 }, { 23687, 10, -4 }, { 37941, 10, -4 }, { 34995, 10, -4 }, { 42123, 10, -4 }, { -1903, 10, -3 }, { -12979, 10, -4 }, { 9615, 10, -4 }, { 5529, 10, -4 }, { -789, 10, -4 }, { -3235, 10, -3 }, { -36544, 10, -4 }, { 23556, 10, -4 }, { 18368, 10, -4 }, { -3004, 10, -4 }, { 43501, 10, -4 }, { 3827, 10, -3 }, { 50934, 10, -4 }, { -29737, 10, -4 }, { -15165, 10, -4 }, { -1906, 10, -3 }, { -12611, 10, -4 }, { -2861, 10, -4 } }, y { { -26086, 10, -4 }, { -1585, 10, -3 }, { 38749, 10, -4 }, { 731, 10, -3 }, { 3147, 10, -4 }, { -2187, 10, -4 }, { 1354, 10, -4 }, { 20904, 10, -4 }, { 25003, 10, -4 }, { 191, 10, -3 }, { 15506, 10, -4 }, { 12496, 10, -4 }, { -11467, 10, -4 }, { 10816, 10, -4 }, { -13148, 10, -4 }, { -2006, 10, -4 }, { -26593, 10, -4 }, { -39856, 10, -4 }, { 10881, 10, -4 }, { -5678, 10, -4 }, { 28348, 10, -4 }, { -4779, 10, -4 }, { 18589, 10, -4 }, { 22551, 10, -4 }, { -20283, 10, -4 }, { -18426, 10, -4 }, { 19489, 10, -4 }, { -23133, 10, -4 }, { -3316, 10, -4 }, { 41723, 10, -4 }, { 45641, 10, -4 }, { -48014, 10, -4 }, { -40712, 10, -4 }, { -40651, 10, -4 } }, z { { 7437, 10, -4 }, { -354, 10, -3 }, { 3325, 10, -4 }, { -7153, 10, -4 }, { -14826, 10, -4 }, { -1897, 10, -4 }, { -6281, 10, -4 }, { -5408, 10, -4 }, { 1594, 10, -4 }, { 5105, 10, -4 }, { 6851, 10, -4 }, { -1849, 10, -4 }, { -2721, 10, -4 }, { 6142, 10, -4 }, { 5268, 10, -4 }, { 97, 10, -2 }, { 1058, 10, -4 }, { -2807, 10, -4 }, { -22339, 10, -4 }, { -21059, 10, -4 }, { -9533, 10, -4 }, { 9482, 10, -4 }, { 1232, 10, -3 }, { -4583, 10, -4 }, { -6168, 10, -4 }, { -8725, 10, -4 }, { 9579, 10, -4 }, { 8015, 10, -4 }, { 15913, 10, -4 }, { 8455, 10, -4 }, { -426, 10, -4 }, { 12, 10, -2 }, { -13704, 10, -4 }, { 1268, 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 "042E924D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 634437, 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 { 30446, 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 { "10366900 7 18131057269168445896", "1100329 8 16681190951322124756", "11265709 11 18122907800510465399", "11357001 24 18410291445234049163", "11370993 70 18195520398516534784", "11578080 2 17536009393004203189", "12173636 292 18339918195477624485", "12251169 10 18409165485477323660", "12382932 28 18411985788357341670", "12500047 106 18338795590279975296", "12553582 1 17978525443825319335", "12633257 1 18271811207111342152", "12788726 201 18189914173531528395", "13004483 165 18267850864807150983", "13140716 1 18265616657083908635", "136203 1 18411136952490489635", "14022347 108 17833312891921716751", "14081887 123 18268700778958091162", "14178342 30 18336252488799565842", "14223421 5 18341612663587387828", "15042514 8 18408611374629862203", "15375462 189 17757843603138429687", "16110190 28 17756692050194204522", "16945 1 18410865364391669284", "20361792 2 16153710907978595828", "20442098 301 18335139804275010234", "20510252 161 18272090440083806761", "212916 134 17981585092780319664", "21421861 104 17758979390449800035", "21524375 3 17913481342445357437", "21650355 55 18339076115731167089", "21731228 192 18196094339412592337", "22182313 1 16524425298117411717", "23184049 29 18337675325090494486", "23388829 49 17975980087322918790", "23402539 116 18271795835797819045", "23419403 2 17398916832670014997", "23559900 14 18270699596703170228", "23728640 28 18409164377038229475", "257057 1 17978225285919692879", "2748010 2 17903377921813263701", "3091708 16 9058133572905420683", "352729 6 18337685126485393381", "392239 28 17762895868185379840", "532947 4 17474945428847616423", "58807428 26 18050576140377560313", "6992083 37 18113622244266788068", "7097593 13 18261948549508757296", "7364860 26 17258220666532768229", "81228 2 18409454708326915223", "90316 7 18267595769798562779", "9709674 26 18343300340805769582" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3546, 10, -1 }, { 626, 10, -2 }, { 412, 10, -2 }, { 98, 10, -2 }, { 603, 10, -2 }, { 183, 10, -2 }, { 12, 10, -2 }, { -31, 10, -2 }, { -234, 10, -2 }, { -487, 10, -2 }, { -29, 10, -2 }, { 24, 10, -2 }, { -7, 10, -2 }, { -15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 755317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1963, 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 { 1, 10, 6, 16, 18, 9, 14, 17, 7, 15, 4, 12, 3, 13, 11, 2, 5, 8 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 0.06", "2 -0.55", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.4", "31 0.4", "4 -0.14", "5 0.29", "6 0.12", "7 -0.14", "8 -0.15", "9 0.1" } }, { 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "6 4 6 8 9 10 11 rings", "6 7 12 13 14 15 16 rings" } } }, count { heavy-atom 18, 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 3 } } }