PC-Compounds ::= { { id { id cid 443935 }, 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, 46, 47, 48, 49, 50, 51 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 12, 14, 18, 51, 4, 7, 9, 19, 5, 10, 22, 6, 11, 23, 8, 17, 24, 13, 16, 25, 15, 18, 21, 12, 26, 27, 15, 28, 29, 13, 30, 31, 14, 32, 33, 34, 16, 35, 36, 37, 38, 39, 20, 40, 41, 20, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 9, bottom 7, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 10, bottom 5, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 11, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 17, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 3, top 13, bottom 16, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 18, bottom 15, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 14, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 16, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 20, bottom 8, below 42, parity counterclockwise, 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, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -49355, 10, -4 }, { 51338, 10, -4 }, { -17069, 10, -4 }, { -2293, 10, -4 }, { 621, 10, -3 }, { 20234, 10, -4 }, { -23286, 10, -4 }, { 27514, 10, -4 }, { -25491, 10, -4 }, { 4957, 10, -4 }, { -521, 10, -4 }, { -40317, 10, -4 }, { -14834, 10, -4 }, { -4646, 10, -3 }, { 19479, 10, -4 }, { -37812, 10, -4 }, { 30483, 10, -4 }, { 41018, 10, -4 }, { -17401, 10, -4 }, { 44008, 10, -4 }, { 29597, 10, -4 }, { -3051, 10, -4 }, { 7035, 10, -4 }, { 18933, 10, -4 }, { -23457, 10, -4 }, { -23199, 10, -4 }, { -22535, 10, -4 }, { 4927, 10, -4 }, { -443, 10, -4 }, { 5173, 10, -4 }, { -553, 10, -4 }, { -44887, 10, -4 }, { -19333, 10, -4 }, { -14763, 10, -4 }, { -55196, 10, -4 }, { 19323, 10, -4 }, { 24218, 10, -4 }, { -42322, 10, -4 }, { -37852, 10, -4 }, { 2884, 10, -3 }, { 30167, 10, -4 }, { 40176, 10, -4 }, { -11522, 10, -4 }, { -13501, 10, -4 }, { -27575, 10, -4 }, { 51103, 10, -4 }, { 48524, 10, -4 }, { 35758, 10, -4 }, { 34643, 10, -4 }, { 20194, 10, -4 }, { 48644, 10, -4 } }, y { { -6197, 10, -4 }, { -11886, 10, -4 }, { -3367, 10, -4 }, { -4094, 10, -4 }, { 8264, 10, -4 }, { 6947, 10, -4 }, { 10242, 10, -4 }, { -5843, 10, -4 }, { -14889, 10, -4 }, { -17517, 10, -4 }, { 21313, 10, -4 }, { -13336, 10, -4 }, { 22366, 10, -4 }, { 8, 10, -3 }, { -17912, 10, -4 }, { 12152, 10, -4 }, { 17975, 10, -4 }, { -3711, 10, -4 }, { -4868, 10, -4 }, { 11264, 10, -4 }, { -6982, 10, -4 }, { -3576, 10, -4 }, { 8529, 10, -4 }, { 6482, 10, -4 }, { 10177, 10, -4 }, { -15822, 10, -4 }, { -24463, 10, -4 }, { -19617, 10, -4 }, { -2578, 10, -3 }, { 29932, 10, -4 }, { 21987, 10, -4 }, { -22067, 10, -4 }, { 31542, 10, -4 }, { 23455, 10, -4 }, { 484, 10, -4 }, { -18046, 10, -4 }, { -27293, 10, -4 }, { 20695, 10, -4 }, { 14834, 10, -4 }, { 26667, 10, -4 }, { 21444, 10, -4 }, { -5738, 10, -4 }, { 2829, 10, -4 }, { -14591, 10, -4 }, { -426, 10, -3 }, { 12956, 10, -4 }, { 15479, 10, -4 }, { 1136, 10, -4 }, { -16383, 10, -4 }, { -6849, 10, -4 }, { -21142, 10, -4 } }, z { { 14242, 10, -4 }, { 145, 10, -3 }, { -3085, 10, -4 }, { 2373, 10, -4 }, { -1954, 10, -4 }, { 4082, 10, -4 }, { 1515, 10, -4 }, { -477, 10, -4 }, { 3156, 10, -4 }, { -564, 10, -4 }, { 2462, 10, -4 }, { 1218, 10, -4 }, { -2653, 10, -4 }, { -1491, 10, -4 }, { 4524, 10, -4 }, { -323, 10, -3 }, { 155, 10, -3 }, { 6626, 10, -4 }, { -18504, 10, -4 }, { 4554, 10, -4 }, { -15793, 10, -4 }, { 13355, 10, -4 }, { -12872, 10, -4 }, { 15028, 10, -4 }, { 1252, 10, -3 }, { 13858, 10, -4 }, { -132, 10, -3 }, { -11299, 10, -4 }, { 4194, 10, -4 }, { -1207, 10, -4 }, { 13418, 10, -4 }, { -3264, 10, -4 }, { 1335, 10, -4 }, { -13563, 10, -4 }, { -7885, 10, -4 }, { 155, 10, -2 }, { 1396, 10, -4 }, { 1984, 10, -4 }, { -13873, 10, -4 }, { 8001, 10, -4 }, { -8838, 10, -4 }, { 17378, 10, -4 }, { -23571, 10, -4 }, { -21677, 10, -4 }, { -22491, 10, -4 }, { -3623, 10, -4 }, { 13605, 10, -4 }, { -19788, 10, -4 }, { -18313, 10, -4 }, { -21366, 10, -4 }, { 2714, 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 "0006C61F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 803377, 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 { 30526, 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 { "10616163 171 18410854330799819243", "10618630 7 18408885148302930045", "10967382 1 18410572915709901728", "11132069 177 18411136952648699569", "11552529 35 16987995137052512967", "11578080 2 16663446559799334454", "12011746 2 18408597055482924663", "12236239 1 17775283885306619131", "12403259 226 18336539422563976632", "12403259 415 18334287674178986404", "12403814 3 18131626794716680645", "12596599 1 17987536925167566547", "12633257 1 16917344857198409336", "128620 24 17822010917082978619", "13140716 1 18194404617853386995", "13214271 11 18411695487518204559", "13221675 6 18341892974311365783", "13224815 77 18411418410097452849", "13544653 18 18187932811108436507", "13675066 3 18343297089188303256", "13862211 1 18410005546325193435", "14115302 16 17821737151788998046", "14178342 30 18195238915467062400", "14223421 5 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-144, 10, -2 }, { -203, 10, -2 }, { -23, 10, -2 }, { -1, 10, -1 }, { 33, 10, -2 }, { -22, 10, -2 }, { 49, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 915078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2438, 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 "2010.07.16" }, value ivec { 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 { "10", "1 -0.28", "12 -0.05", "14 -0.05", "16 0.09", "18 0.28", "2 -0.68", "32 0.1", "35 0.1", "51 0.4", "9 0.09" } }, { 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 { 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 2 donor", "5 6 8 17 18 20 rings", "6 3 4 5 7 11 13 rings", "6 4 5 6 8 10 15 rings", "7 1 3 7 9 12 14 16 rings" } } }, count { heavy-atom 21, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }