PC-Compounds ::= { { id { id cid 54716015 }, 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, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 9, 31, 8, 5, 8, 10, 6, 11, 9, 12, 8, 9, 13, 16, 17, 14, 21, 15, 22, 23, 24, 25, 15, 26, 28, 18, 19, 27, 20, 29, 20, 30, 32 }, order { single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 { { 2032, 10, -3 }, { -39278, 10, -4 }, { 5755, 10, -4 }, { 2004, 10, -4 }, { -7387, 10, -4 }, { -21124, 10, -4 }, { -16789, 10, -4 }, { -2022, 10, -4 }, { -25591, 10, -4 }, { 16003, 10, -4 }, { -3484, 10, -4 }, { -30492, 10, -4 }, { -20367, 10, -4 }, { -12878, 10, -4 }, { -26391, 10, -4 }, { 2482, 10, -3 }, { 20802, 10, -4 }, { 38438, 10, -4 }, { 34421, 10, -4 }, { 4324, 10, -3 }, { 6943, 10, -4 }, { -41185, 10, -4 }, { -15047, 10, -4 }, { -30988, 10, -4 }, { -17553, 10, -4 }, { -9591, 10, -4 }, { 14114, 10, -4 }, { -33749, 10, -4 }, { 45301, 10, -4 }, { 38165, 10, -4 }, { -41397, 10, -4 }, { 53844, 10, -4 } }, y { { -12343, 10, -4 }, { -10474, 10, -4 }, { -25697, 10, -4 }, { -2774, 10, -4 }, { 8012, 10, -4 }, { 511, 10, -3 }, { -18992, 10, -4 }, { -16167, 10, -4 }, { -8835, 10, -4 }, { 19, 10, -3 }, { 2134, 10, -3 }, { 1559, 10, -3 }, { -33601, 10, -4 }, { 31607, 10, -4 }, { 28753, 10, -4 }, { -4779, 10, -4 }, { 8048, 10, -4 }, { -1891, 10, -4 }, { 10936, 10, -4 }, { 5967, 10, -4 }, { 24119, 10, -4 }, { 13673, 10, -4 }, { -39216, 10, -4 }, { -35625, 10, -4 }, { -37685, 10, -4 }, { 41805, 10, -4 }, { 11875, 10, -4 }, { 36692, 10, -4 }, { -5763, 10, -4 }, { 17023, 10, -4 }, { -19744, 10, -4 }, { 8208, 10, -4 } }, z { { -18039, 10, -4 }, { 228, 10, -3 }, { 2608, 10, -4 }, { 802, 10, -4 }, { -407, 10, -4 }, { 214, 10, -4 }, { 1855, 10, -4 }, { 1597, 10, -4 }, { 157, 10, -3 }, { 1672, 10, -4 }, { -2846, 10, -4 }, { -83, 10, -3 }, { 2589, 10, -4 }, { -3918, 10, -4 }, { -279, 10, -3 }, { -7925, 10, -4 }, { 1215, 10, -3 }, { -7045, 10, -4 }, { 1303, 10, -3 }, { 3433, 10, -4 }, { -4104, 10, -4 }, { -274, 10, -4 }, { -5175, 10, -4 }, { 1051, 10, -4 }, { 12352, 10, -4 }, { -5694, 10, -4 }, { 19819, 10, -4 }, { -3623, 10, -4 }, { -14518, 10, -4 }, { 21209, 10, -4 }, { 4145, 10, -4 }, { 4123, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342E66F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 794044, 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 { 25394, 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 { "10165383 225 17833290635148143692", "10319926 262 18268123471715100464", "10411042 1 17904765827135992403", "10498660 4 18335417924576651981", "10608611 8 18343298176231903504", "10967382 1 17832986044820443241", "1100329 8 18191588773286468227", "11132069 177 18342173426948742576", "11725454 13 17271119286604191712", "12173636 292 18265049137533652805", "12236239 1 17240759614529924082", "12403259 226 18272086166765199522", "12553582 1 18120949561669107855", "12716301 132 18339062822902462032", "12730499 353 17833273022083621237", "13140716 1 18048321330044800355", "14614273 12 18042113285214474477", "14790565 3 18336842939439847189", "15042514 8 18335422412912454411", "15219456 202 18131632283658569392", "16752209 62 18261104180054594785", "16945 1 18408040736510777627", "17357779 13 18198887288231510341", "18186145 218 18129952161166654232", "19049666 15 18200317606761871134", "19591789 44 18122348982325794531", "20510252 161 18413388726518871873", "20905425 154 18339925896311944143", "21524375 3 18123746452882719103", "22182313 1 18337963285921522159", "22802520 49 18200882751142822550", "2334 1 17688311604937349571", "23402539 116 18341038731028304343", "23526113 38 17773036358811177326", "23557571 272 18341902908871648780", "23559900 14 18270684165502860118", "238 59 16818240093499037221", "2748010 2 18265059033443945663", "350125 39 18048037372117965395", "3524813 1 18130219449628977280", "43471831 8 18261106327369860371", "458136 41 17834690296465417169", "6442390 28 18267877081672277657", "7097593 13 17970883610953327962", "7364860 26 17545877131610437871", "77492 1 17240479234701282618", "81228 2 18337401516683154769", "84936 182 17692804891805430280", "90316 7 18191851521546236096", "9709674 26 18343304756111206206", "9925002 15 16261218169776894622" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3876, 10, -1 }, { 638, 10, -2 }, { 343, 10, -2 }, { 97, 10, -2 }, { 413, 10, -2 }, { 19, 10, -2 }, { 8, 10, -2 }, { -83, 10, -2 }, { -33, 10, -2 }, { -361, 10, -2 }, { 1, 10, -1 }, { 88, 10, -2 }, { 1, 10, -2 }, { 97, 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 { 859744, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2078, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 4, 2, 3 } } } } }, 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 0.12", "11 -0.15", "12 -0.15", "13 0.14", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "32 0.15", "4 -0.29", "5 0.12", "6 0.03", "7 -0.12", "8 0.62", "9 0.05" } }, { 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 { 1, 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 2 donor", "1 3 acceptor", "6 10 16 17 18 19 20 rings", "6 4 5 6 7 8 9 rings", "6 5 6 11 12 14 15 rings" } } }, count { heavy-atom 20, 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 } } }