PC-Compounds ::= { { id { id cid 11228610 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { p, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25 }, aid2 { 3, 4, 5, 6, 7, 44, 8, 11, 9, 12, 10, 13, 7, 14, 24, 26, 15, 27, 16, 28, 17, 29, 18, 30, 19, 31, 20, 32, 33, 34, 21, 35, 22, 36, 23, 37, 21, 38, 22, 39, 23, 40, 41, 42, 43, 25, 45 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 24, below 26, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 2545, 10, -4 }, { -10913, 10, -4 }, { 7082, 10, -4 }, { -1174, 10, -3 }, { 15975, 10, -4 }, { -2613, 10, -4 }, { -13214, 10, -4 }, { -1843, 10, -4 }, { -21751, 10, -4 }, { 19515, 10, -4 }, { 19623, 10, -4 }, { -13113, 10, -4 }, { 2314, 10, -3 }, { 2757, 10, -4 }, { 1752, 10, -4 }, { -33064, 10, -4 }, { 30153, 10, -4 }, { 23218, 10, -4 }, { -24426, 10, -4 }, { 33776, 10, -4 }, { 14282, 10, -4 }, { -34401, 10, -4 }, { 37282, 10, -4 }, { -2655, 10, -3 }, { -37474, 10, -4 }, { -12329, 10, -4 }, { -11412, 10, -4 }, { -21279, 10, -4 }, { 14224, 10, -4 }, { 26729, 10, -4 }, { -574, 10, -3 }, { 20948, 10, -4 }, { 10665, 10, -4 }, { -426, 10, -4 }, { -5147, 10, -4 }, { -40836, 10, -4 }, { 32921, 10, -4 }, { 32974, 10, -4 }, { -25514, 10, -4 }, { 39358, 10, -4 }, { 17095, 10, -4 }, { -4322, 10, -3 }, { 45578, 10, -4 }, { -17426, 10, -4 }, { -47155, 10, -4 } }, y { { 691, 10, -4 }, { -15773, 10, -4 }, { 1762, 10, -3 }, { -3855, 10, -4 }, { -10621, 10, -4 }, { -676, 10, -4 }, { -10859, 10, -4 }, { 27699, 10, -4 }, { 5556, 10, -4 }, { -15864, 10, -4 }, { 21036, 10, -4 }, { -16889, 10, -4 }, { -14399, 10, -4 }, { 7261, 10, -4 }, { 41108, 10, -4 }, { 1955, 10, -4 }, { -24825, 10, -4 }, { 34444, 10, -4 }, { -20492, 10, -4 }, { -23361, 10, -4 }, { 44479, 10, -4 }, { -11069, 10, -4 }, { -28573, 10, -4 }, { -4765, 10, -4 }, { 173, 10, -4 }, { -19544, 10, -4 }, { 25449, 10, -4 }, { 15764, 10, -4 }, { -12854, 10, -4 }, { 13409, 10, -4 }, { -24554, 10, -4 }, { -1054, 10, -3 }, { 14358, 10, -4 }, { 6747, 10, -4 }, { 48922, 10, -4 }, { 9284, 10, -4 }, { -28837, 10, -4 }, { 37072, 10, -4 }, { -30655, 10, -4 }, { -26253, 10, -4 }, { 54918, 10, -4 }, { -1388, 10, -3 }, { -35533, 10, -4 }, { -22793, 10, -4 }, { 4559, 10, -4 } }, z { { 17, 10, -4 }, { -33063, 10, -4 }, { 1747, 10, -4 }, { 9265, 10, -4 }, { 1368, 10, -4 }, { -16685, 10, -4 }, { -19881, 10, -4 }, { -1993, 10, -4 }, { 11797, 10, -4 }, { 13825, 10, -4 }, { 6868, 10, -4 }, { 14099, 10, -4 }, { -10015, 10, -4 }, { -26061, 10, -4 }, { -621, 10, -4 }, { 1912, 10, -3 }, { 14893, 10, -4 }, { 8241, 10, -4 }, { 2142, 10, -3 }, { -8949, 10, -4 }, { 4495, 10, -4 }, { 23931, 10, -4 }, { 3505, 10, -4 }, { -19013, 10, -4 }, { -1831, 10, -3 }, { -13313, 10, -4 }, { -6577, 10, -4 }, { 8394, 10, -4 }, { 22819, 10, -4 }, { 9877, 10, -4 }, { 12009, 10, -4 }, { -19882, 10, -4 }, { -23966, 10, -4 }, { -36425, 10, -4 }, { -367, 10, -3 }, { 21078, 10, -4 }, { 24599, 10, -4 }, { 12224, 10, -4 }, { 2509, 10, -3 }, { -17805, 10, -4 }, { 5533, 10, -4 }, { 29612, 10, -4 }, { 4339, 10, -4 }, { -34771, 10, -4 }, { -17664, 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 "00AB55C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 665165, 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 { 30446, 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 { "11578080 2 17676493855892461909", "11582403 64 17125673873667728976", "12035759 4 17630881814288814612", "12082328 90 17833290627745788998", "12160290 23 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17543071177962876764", "394222 165 17841980380552999253", "469060 322 17986094245663519918", "497634 4 17463440243098270374", "5845 1 10512725033282688717", "59755656 520 17404031812545519160", "81228 2 17904754488827804888", "9981440 41 17543875329296384777" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 51247, 10, -2 }, { 537, 10, -2 }, { 47, 10, -1 }, { 278, 10, -2 }, { 52, 10, -2 }, { 632, 10, -2 }, { 161, 10, -2 }, { -44, 10, -1 }, { -142, 10, -2 }, { -445, 10, -2 }, { -167, 10, -2 }, { 25, 10, -1 }, { -152, 10, -2 }, { 77, 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 { 1087069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 282, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 7, 9, 11, 4, 2, 10, 8, 6, 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 { "44", "1 0.56", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.2", "25 -0.18", "27 0.15", "28 0.15", "29 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.18", "5 -0.14", "6 -0.29", "7 0.62", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 2 donor", "1 25 hydrophobe", "6 3 8 11 15 18 21 rings", "6 4 9 12 16 19 22 rings", "6 5 10 13 17 20 23 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }