PC-Compounds ::= { { id { id cid 57022801 }, 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, 35, 36 }, element { o, o, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 5, 8, 16, 20, 19, 6, 7, 10, 9, 12, 7, 8, 21, 9, 22, 11, 23, 24, 25, 26, 27, 28, 13, 14, 13, 15, 16, 29, 30, 17, 31, 18, 18, 19, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 11, below 23, parity any, type tetrahedral } }, 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, 35, 36 }, conformers { { x { { 17207, 10, -4 }, { -12912, 10, -4 }, { -41037, 10, -4 }, { 21211, 10, -4 }, { 7357, 10, -4 }, { 28792, 10, -4 }, { 2428, 10, -3 }, { 22287, 10, -4 }, { 13394, 10, -4 }, { 2996, 10, -3 }, { 11169, 10, -4 }, { -3685, 10, -4 }, { -2298, 10, -4 }, { 14092, 10, -4 }, { -15851, 10, -4 }, { -13317, 10, -4 }, { -26685, 10, -4 }, { -25428, 10, -4 }, { -39301, 10, -4 }, { -9235, 10, -4 }, { 39321, 10, -4 }, { 31597, 10, -4 }, { 30301, 10, -4 }, { 6012, 10, -4 }, { 17876, 10, -4 }, { 30785, 10, -4 }, { 25563, 10, -4 }, { 4015, 10, -3 }, { 24261, 10, -4 }, { 69, 10, -2 }, { -16764, 10, -4 }, { -33853, 10, -4 }, { -47515, 10, -4 }, { -743, 10, -3 }, { -17402, 10, -4 }, { -117, 10, -4 } }, y { { 792, 10, -3 }, { -28391, 10, -4 }, { 23767, 10, -4 }, { 4818, 10, -4 }, { 14397, 10, -4 }, { 2953, 10, -4 }, { 16687, 10, -4 }, { -2839, 10, -4 }, { 23597, 10, -4 }, { 3829, 10, -4 }, { -13066, 10, -4 }, { 6766, 10, -4 }, { -7302, 10, -4 }, { -26067, 10, -4 }, { 1288, 10, -3 }, { -14879, 10, -4 }, { 5166, 10, -4 }, { -8668, 10, -4 }, { 11562, 10, -4 }, { -3313, 10, -3 }, { 501, 10, -4 }, { 23648, 10, -4 }, { -7324, 10, -4 }, { 28, 10, -1 }, { 31907, 10, -4 }, { -6654, 10, -4 }, { 9333, 10, -4 }, { 7644, 10, -4 }, { -29146, 10, -4 }, { -34118, 10, -4 }, { 23689, 10, -4 }, { -14716, 10, -4 }, { 4931, 10, -4 }, { -43894, 10, -4 }, { -31403, 10, -4 }, { -28263, 10, -4 } }, z { { -18447, 10, -4 }, { 554, 10, -4 }, { 386, 10, -3 }, { 14528, 10, -4 }, { -10787, 10, -4 }, { 2153, 10, -4 }, { 6677, 10, -4 }, { -10235, 10, -4 }, { -1087, 10, -4 }, { 2609, 10, -3 }, { -82, 10, -2 }, { -6415, 10, -4 }, { -5418, 10, -4 }, { -9968, 10, -4 }, { -3071, 10, -4 }, { -1199, 10, -4 }, { 1064, 10, -4 }, { 1964, 10, -4 }, { 4445, 10, -4 }, { 13491, 10, -4 }, { 2856, 10, -4 }, { 10581, 10, -4 }, { -16244, 10, -4 }, { 5715, 10, -4 }, { -6663, 10, -4 }, { 2916, 10, -3 }, { 34479, 10, -4 }, { 24636, 10, -4 }, { -12256, 10, -4 }, { -9628, 10, -4 }, { -3895, 10, -4 }, { 5257, 10, -4 }, { 765, 10, -3 }, { 12816, 10, -4 }, { 2057, 10, -3 }, { 17101, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0366195100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 923185, 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 { 31373, 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 { "10863032 1 16630229385837236484", "10967382 1 18193851340218966351", "11086676 242 17749661909688428176", "11680611 10 17897438617402597610", "12633257 1 18264745745491577896", "12716301 132 18269560610078351238", "12788726 201 17974293428276173731", "13140716 1 18194410106531304185", "13294875 104 18193839236890622483", "13538477 17 17824829076980284863", "13571099 52 17417517111984624432", "13583140 156 16732985392395291805", "13878862 14 17398670104908455413", "14178342 30 18412536626650837199", "14223421 5 17907298011041079160", "15490181 8 18338238279407494007", "15852999 172 18193247836983973767", "16945 1 18339089301365253055", "17349148 13 18264474239387174975", "18186145 218 17845666850094795321", "18981168 100 17630351815335011915", "20510252 161 18199477747556113369", "20511035 2 18271535268173630038", "20905425 154 17256814395281847495", "22892500 29 17417523623250146544", "2334 1 17402062582956320927", "23419403 2 17623548875402064404", "23493267 7 18042424567111108350", "23558518 356 18409451423009782175", "23559900 14 18272092664612693228", "2748010 2 18047188557799855133", "427121 178 18271524208701128665", "495365 180 17774152397446909909", "53812653 166 18271250425900127092", "58807428 26 18335693902274350675", "7097593 13 18042666434142028400", "7364860 26 18057327175947181495", "81228 2 18120098531411551463" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38402, 10, -2 }, { 524, 10, -2 }, { 313, 10, -2 }, { 155, 10, -2 }, { 322, 10, -2 }, { 2, 10, 0 }, { 69, 10, -2 }, { -312, 10, -2 }, { 187, 10, -2 }, { 122, 10, -2 }, { 37, 10, -2 }, { -159, 10, -2 }, { 13, 10, -2 }, { 49, 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 { 842374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2078, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 9, 3, 2, 11, 4, 12, 13, 8, 10, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.26", "10 0.27", "11 -0.17", "12 0.1", "13 0.03", "14 -0.3", "15 -0.15", "16 0.08", "17 0.09", "18 -0.15", "19 0.42", "2 -0.36", "20 0.28", "21 0.1", "22 0.1", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.06", "4 -0.59", "5 -0.49", "6 -0.04", "7 -0.04", "8 0.51", "9 0.46" } }, { 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 { 26, 10, -1 } }, { 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 cation", "6 1 5 8 11 12 13 rings", "6 12 13 15 16 17 18 rings", "7 1 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }