PC-Compounds ::= { { id { id cid 13237931 }, 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 }, element { o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 6, 15, 10, 17, 13, 16, 15, 6, 7, 8, 9, 11, 18, 12, 19, 13, 20, 11, 12, 21, 22, 14, 15, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -11276, 10, -4 }, { 49371, 10, -4 }, { -37304, 10, -4 }, { -28863, 10, -4 }, { 8071, 10, -4 }, { -6602, 10, -4 }, { 13852, 10, -4 }, { 16169, 10, -4 }, { -15163, 10, -4 }, { 35831, 10, -4 }, { 27731, 10, -4 }, { 30049, 10, -4 }, { -29264, 10, -4 }, { -3399, 10, -3 }, { -24659, 10, -4 }, { -51011, 10, -4 }, { 57059, 10, -4 }, { 7863, 10, -4 }, { 11906, 10, -4 }, { -11934, 10, -4 }, { 32183, 10, -4 }, { 35744, 10, -4 }, { -44452, 10, -4 }, { -56538, 10, -4 }, { -53866, 10, -4 }, { -54242, 10, -4 }, { 55599, 10, -4 }, { 55124, 10, -4 }, { 67609, 10, -4 } }, y { { -13725, 10, -4 }, { 514, 10, -3 }, { 18213, 10, -4 }, { -28051, 10, -4 }, { 1049, 10, -4 }, { -41, 10, -3 }, { 12749, 10, -4 }, { -9278, 10, -4 }, { 9819, 10, -4 }, { 3793, 10, -4 }, { 1412, 10, -3 }, { -7907, 10, -4 }, { 7157, 10, -4 }, { -5275, 10, -4 }, { -16606, 10, -4 }, { 15013, 10, -4 }, { -5801, 10, -4 }, { 20925, 10, -4 }, { -18462, 10, -4 }, { 20088, 10, -4 }, { 23241, 10, -4 }, { -16303, 10, -4 }, { -8059, 10, -4 }, { 24392, 10, -4 }, { 8644, 10, -4 }, { 1083, 10, -3 }, { -14823, 10, -4 }, { -7563, 10, -4 }, { -3017, 10, -4 } }, z { { -1726, 10, -4 }, { -977, 10, -4 }, { 2659, 10, -4 }, { -3139, 10, -4 }, { -385, 10, -4 }, { -167, 10, -4 }, { -531, 10, -3 }, { 4341, 10, -4 }, { 1193, 10, -4 }, { -783, 10, -4 }, { -551, 10, -3 }, { 4142, 10, -4 }, { 1165, 10, -4 }, { -251, 10, -4 }, { -1814, 10, -4 }, { 2558, 10, -4 }, { 4005, 10, -4 }, { -923, 10, -3 }, { 8305, 10, -4 }, { 2511, 10, -4 }, { -9393, 10, -4 }, { 7979, 10, -4 }, { -381, 10, -4 }, { 3809, 10, -4 }, { 11013, 10, -4 }, { -7047, 10, -4 }, { -2031, 10, -4 }, { 14641, 10, -4 }, { 3093, 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 "00C9FEAB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 649558, 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 { 25373, 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 { "10062212 137 18334852844345526706", "10616163 171 18411982502518157863", "11405975 8 18412544340380563120", "12236239 1 18259704505767808912", "12251169 10 18408042892315445365", "124424 183 17489867133076119200", "12500047 106 18343297063581919291", "12507560 40 18059285591140440152", "13167823 11 18335419106014184226", "13760787 19 18408323285092194754", "13760787 5 17167863080477746382", "14965852 173 18409728499459362135", "15042514 8 18337960090597930619", "15196674 1 18409449232507441140", "15375358 24 17917714582412733468", "15442244 35 18336262349601313530", "16752209 62 18200581609943977863", "1813 80 17095812014669036366", "18186145 218 16588020260044884344", "19050596 39 18260830414502034448", "19141452 34 18409448068307514558", "19422 9 18262801886153280014", "200 152 18339073899396388047", "20279233 1 16415482657456771100", "20645477 56 18412265017324853241", "20645477 70 16199878245935546356", "20681677 155 18409448072391433514", "21267235 1 18335991951108142275", "21339142 126 18040710338178680164", "21501502 16 18335422425533105301", "2306618 200 18131080359044433603", "23402539 116 18201712942773284517", "23402655 69 18335140899412516948", "23557571 272 18059860596676579947", "23558518 356 17825679008016233843", "23559900 14 18202563960978933816", "335352 9 18409730629868876756", "34934 24 18334853883569168376", "3545911 37 18413109433269288304", "4214541 1 18411136952284748132", "474 4 17531815799721069708", "5104073 3 18335982064510048672", "53777708 50 18118693342080828620", "559249 180 18409444765430509282", "573450 72 18409158935525486466", "58051976 100 18408886260693983823", "633830 44 17313107483843063240", "69090 78 18408884006321534253", "77779 3 18411138073777595108", "7832392 63 18409729577480647492", "9709674 26 18342463650758563214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 1046, 10, -2 }, { 197, 10, -2 }, { 68, 10, -2 }, { 496, 10, -2 }, { 79, 10, -2 }, { 0, 10, 0 }, { -168, 10, -2 }, { -107, 10, -2 }, { -213, 10, -2 }, { 19, 10, -2 }, { 11, 10, -2 }, { -2, 10, -2 }, { -84, 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 { 699029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1811, 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, 4, 3, 5, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.23", "10 0.08", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.14", "15 0.71", "16 0.28", "17 0.28", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.36", "4 -0.57", "5 0.03", "6 0.05", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 acceptor", "1 3 acceptor", "1 4 acceptor", "6 1 6 9 13 14 15 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 17, 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 1 } } }