PC-Compounds ::= { { id { id cid 5318565 }, 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 }, element { o, o, o, o, o, c, c, 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, 5, 6, 6, 6, 7, 8, 9, 9, 10, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 7, 14, 8, 15, 10, 16, 11, 20, 14, 7, 9, 12, 8, 11, 10, 17, 11, 13, 18, 14, 19, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, double, single, 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 }, conformers { { x { { -19874, 10, -4 }, { 1, 10, -1 }, { 32281, 10, -4 }, { 27092, 10, -4 }, { -42315, 10, -4 }, { -4232, 10, -4 }, { -6686, 10, -4 }, { 3661, 10, -4 }, { 897, 10, -3 }, { 19454, 10, -4 }, { 16802, 10, -4 }, { -15499, 10, -4 }, { -27961, 10, -4 }, { -30814, 10, -4 }, { -1048, 10, -4 }, { 39169, 10, -4 }, { 11174, 10, -4 }, { -13629, 10, -4 }, { -36423, 10, -4 }, { 3542, 10, -3 }, { -9631, 10, -4 }, { -3096, 10, -4 }, { 7917, 10, -4 }, { 4937, 10, -3 }, { 39636, 10, -4 }, { 34256, 10, -4 } }, y { { 6473, 10, -4 }, { 24171, 10, -4 }, { -11139, 10, -4 }, { 15596, 10, -4 }, { 1933, 10, -4 }, { -11719, 10, -4 }, { 1762, 10, -4 }, { 11044, 10, -4 }, { -16001, 10, -4 }, { -6801, 10, -4 }, { 6688, 10, -4 }, { -20851, 10, -4 }, { -16312, 10, -4 }, { -2083, 10, -4 }, { 32576, 10, -4 }, { -15338, 10, -4 }, { -26474, 10, -4 }, { -31358, 10, -4 }, { -23067, 10, -4 }, { 10903, 10, -4 }, { 29127, 10, -4 }, { 42706, 10, -4 }, { 32823, 10, -4 }, { -181, 10, -2 }, { -7236, 10, -4 }, { -24085, 10, -4 } }, z { { -2355, 10, -4 }, { -4085, 10, -4 }, { 3936, 10, -4 }, { -964, 10, -4 }, { -2975, 10, -4 }, { 1742, 10, -4 }, { -723, 10, -4 }, { -167, 10, -3 }, { 3299, 10, -4 }, { 2377, 10, -4 }, { -101, 10, -4 }, { 2607, 10, -4 }, { 1046, 10, -4 }, { -1576, 10, -4 }, { 7262, 10, -4 }, { -7821, 10, -4 }, { 5244, 10, -4 }, { 4528, 10, -4 }, { 1677, 10, -4 }, { 828, 10, -4 }, { 13113, 10, -4 }, { 3691, 10, -4 }, { 13536, 10, -4 }, { -5013, 10, -4 }, { -15167, 10, -4 }, { -12198, 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 "005127A500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 695718, 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 { 30475, 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 18334570243950182563", "104564 63 18196094335075400977", "10608611 8 18263921219144745645", "10967382 1 18337389447592983179", "11132069 177 18410003351522844362", "11471102 20 18336820979091961279", "11680986 33 18266176313019005579", "116883 192 18198912422290592086", "12032990 46 18410016532788271955", "13140716 1 18409164424367246338", "13571099 22 18341611555264311863", "14115302 16 18041010513675080182", "14648413 74 18120371214284063921", "14911166 2 18335701602765980031", "15196674 1 18408885174389238399", "15442244 35 18411420622269328497", "15536298 74 18341049704896345354", "15848700 24 18341604902106815038", "16945 1 18265613186972067898", "17990270 104 18265049326253555754", "18186145 218 18040990756725226599", "193761 8 17905044012161933803", "19591789 44 17043462934103056011", "20510252 161 18198336261059985856", "21029758 11 18412819179579923645", "21267235 1 18409456877148717187", "21501502 16 18264204892997298183", "21524375 3 17047960494843248352", "221490 88 18191592067199602803", "2334 1 18337109098045611538", "23402539 116 18271795775188534127", "23463225 33 18407757045104231794", "23557571 272 18057329384399128646", "23559900 14 18411702127981080580", "2748010 2 18337387244422622270", "3071541 12 18265617778118248348", "3084891 72 18337105644834338131", "53812653 166 18195804295934188024", "63268167 104 18337394958199496041", "7364860 26 18124596645848551400", "7832392 63 18411978087681654395", "81228 2 18265624173598475648", "8809292 202 18259989279427583387", "9709674 26 18192431003145823067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 55, 10, -1 }, { 286, 10, -2 }, { 71, 10, -2 }, { 34, 10, -2 }, { 216, 10, -2 }, { -1, 10, -2 }, { -249, 10, -2 }, { 91, 10, -2 }, { -4, 10, -1 }, { -4, 10, -1 }, { -14, 10, -2 }, { 2, 10, -2 }, { 25, 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 { 64745, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1657, 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 { 2, 1 } } } } }, 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 -0.23", "10 0.08", "11 0.08", "12 -0.18", "13 -0.14", "14 0.71", "15 0.28", "16 0.28", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.45", "3 -0.36", "4 -0.53", "5 -0.57", "6 0.03", "7 0.08", "8 0.08", "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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 1 6 7 12 13 14 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, 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 } } }