PC-Compounds ::= { { id { id cid 65450526 }, 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 }, element { cl, s, f, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 15, 7, 8, 19, 9, 9, 10, 11, 22, 12, 14, 13, 12, 15, 13, 16, 14, 19, 17, 18, 20, 23, 18, 24, 25, 21, 21, 26, 27 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 16039, 10, -4 }, { 24218, 10, -4 }, { -46426, 10, -4 }, { -24521, 10, -4 }, { -30449, 10, -4 }, { -682, 10, -4 }, { 12624, 10, -4 }, { 38071, 10, -4 }, { -26422, 10, -4 }, { 13255, 10, -4 }, { -11334, 10, -4 }, { 19163, 10, -4 }, { -23918, 10, -4 }, { 34167, 10, -4 }, { 22181, 10, -4 }, { -9106, 10, -4 }, { 42671, 10, -4 }, { 36249, 10, -4 }, { -34273, 10, -4 }, { -1946, 10, -3 }, { -32045, 10, -4 }, { -3601, 10, -4 }, { 442, 10, -4 }, { 53477, 10, -4 }, { 42574, 10, -4 }, { -17756, 10, -4 }, { -40114, 10, -4 } }, y { { -32624, 10, -4 }, { 27392, 10, -4 }, { 5237, 10, -4 }, { -12058, 10, -4 }, { -23778, 10, -4 }, { -8732, 10, -4 }, { 16177, 10, -4 }, { 18737, 10, -4 }, { -13135, 10, -4 }, { -7038, 10, -4 }, { 221, 10, -4 }, { 5103, 10, -4 }, { -188, 10, -3 }, { 6611, 10, -4 }, { -1729, 10, -3 }, { 11327, 10, -4 }, { -4079, 10, -4 }, { -15874, 10, -4 }, { 7123, 10, -4 }, { 2033, 10, -3 }, { 1823, 10, -3 }, { -18045, 10, -4 }, { 13027, 10, -4 }, { -33, 10, -2 }, { -24261, 10, -4 }, { 28924, 10, -4 }, { 25227, 10, -4 } }, z { { 10641, 10, -4 }, { -10356, 10, -4 }, { -3781, 10, -4 }, { -21618, 10, -4 }, { -4027, 10, -4 }, { 2325, 10, -4 }, { -6411, 10, -4 }, { -7362, 10, -4 }, { -9277, 10, -4 }, { 1699, 10, -4 }, { 4706, 10, -4 }, { -2555, 10, -4 }, { -934, 10, -4 }, { -3117, 10, -4 }, { 5262, 10, -4 }, { 12848, 10, -4 }, { 6, 10, -2 }, { 4735, 10, -4 }, { 1568, 10, -4 }, { 15348, 10, -4 }, { 9708, 10, -4 }, { -494, 10, -4 }, { 17748, 10, -4 }, { 304, 10, -4 }, { 7653, 10, -4 }, { 21766, 10, -4 }, { 11672, 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 "03E6B21E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768118, 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 { 50939, 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 18342735230145986579", "10616163 171 18272653437118506783", "11578080 2 17982132739681427800", "11640471 11 18271541800797865952", "12236239 1 18342737381961395272", "12553582 1 17972595481707169690", "12788726 201 17774730788098138553", "13009979 54 18271526395177345842", "13134695 92 17603299328904519460", "13538477 17 18201997716010168875", "13583140 156 17968671406353492809", "13965767 371 17263584109917771936", "14115302 16 18201716228417783225", "14178342 30 18339350882206650538", "14251764 3 16226040128226977689", "14790565 3 18188508929885924540", "15442244 35 18266462010112020472", "15669948 3 17988921158946228871", "16752209 62 17774996839683271259", "17492 89 18341336655777803086", "1813 80 17975701585018179222", "18186145 218 18187076278396660246", "192875 21 18408316705413514944", "20645476 183 18411982421540883435", "20715895 44 17763745387026475897", "21267235 1 18339934726801420098", "21639500 275 18187079594195613908", "2255824 54 18333739000812661066", "23402539 116 18412259528704815038", "23557571 272 16988849337000883512", "23559900 14 17274262713075625062", "23598288 3 18202283624010613207", "23598291 2 18269000777896614450", "3082319 5 18413109480508679792", "4340502 62 17749685017223969427", "474 4 18261116279098800136", "633830 44 18336838549813731998", "6992083 37 17979921509943288227", "7097593 13 18195526995771171138", "7615 1 18412259541014548184", "77492 1 18342738498790029232", "7832392 63 18339367344721155256", "84936 182 18269557298690851512", "90525 40 18130792205129943583", "9981440 41 17834110132599754080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39895, 10, -2 }, { 776, 10, -2 }, { 308, 10, -2 }, { 127, 10, -2 }, { 117, 10, -2 }, { 64, 10, -2 }, { -18, 10, -2 }, { -7, 10, -1 }, { -69, 10, -2 }, { -158, 10, -2 }, { 8, 10, -2 }, { 87, 10, -2 }, { -5, 10, -2 }, { -234, 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 { 855241, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2238, 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, 32, 12, 20, 33, 24, 34, 35, 23, 19, 22, 16, 30, 4, 7, 3, 27, 18, 21, 15, 36, 31, 25, 29, 11, 2, 26, 28, 17, 8, 14, 13, 6, 5, 9, 10 } } } } }, 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 -0.18", "10 0.1", "11 0.1", "12 0.29", "13 0.13", "14 0.29", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 0.44", "20 -0.15", "21 -0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.19", "4 -0.52", "5 -0.52", "6 -0.6", "7 -0.51", "8 -0.51", "9 0.91" } }, { 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 { "10", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 2 7 8 12 14 rings", "6 10 12 14 15 17 18 rings", "6 11 13 16 19 20 21 rings" } } }, count { heavy-atom 21, 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 2 } } }