PC-Compounds ::= { { id { id cid 59665700 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 6, 7, 9, 11, 5, 6, 8, 17, 7, 11, 18, 19, 20, 21, 22, 10, 23, 24, 25, 26, 27, 12, 13, 14, 28, 15, 29, 16, 30, 16, 31 }, order { single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 6, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 11, bottom 7, below 18, 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 }, conformers { { x { { -5314, 10, -3 }, { 3603, 10, -3 }, { 557, 10, -3 }, { 1335, 10, -3 }, { 17157, 10, -4 }, { 26705, 10, -4 }, { 32355, 10, -4 }, { 3662, 10, -4 }, { 49938, 10, -4 }, { -10542, 10, -4 }, { 10684, 10, -4 }, { -18501, 10, -4 }, { -1576, 10, -3 }, { -31676, 10, -4 }, { -28936, 10, -4 }, { -36894, 10, -4 }, { 8927, 10, -4 }, { 14576, 10, -4 }, { 29703, 10, -4 }, { 26247, 10, -4 }, { 36785, 10, -4 }, { 35465, 10, -4 }, { 415, 10, -3 }, { 641, 10, -3 }, { 52312, 10, -4 }, { 52274, 10, -4 }, { 56599, 10, -4 }, { -14547, 10, -4 }, { -9712, 10, -4 }, { -37758, 10, -4 }, { -32872, 10, -4 } }, y { { 5094, 10, -4 }, { -5413, 10, -4 }, { 28982, 10, -4 }, { -5098, 10, -4 }, { 8089, 10, -4 }, { -12343, 10, -4 }, { 872, 10, -3 }, { -13314, 10, -4 }, { -7783, 10, -4 }, { -8714, 10, -4 }, { 19759, 10, -4 }, { -14379, 10, -4 }, { 1219, 10, -4 }, { -10117, 10, -4 }, { 5482, 10, -4 }, { -185, 10, -4 }, { -3219, 10, -4 }, { 7749, 10, -4 }, { -11203, 10, -4 }, { -2305, 10, -3 }, { 14621, 10, -4 }, { 13119, 10, -4 }, { -23884, 10, -4 }, { -13203, 10, -4 }, { -18448, 10, -4 }, { -4486, 10, -4 }, { -2511, 10, -4 }, { -22105, 10, -4 }, { 5676, 10, -4 }, { -14614, 10, -4 }, { 13222, 10, -4 } }, z { { 2307, 10, -4 }, { -3135, 10, -4 }, { 7521, 10, -4 }, { 3585, 10, -4 }, { -3434, 10, -4 }, { 5783, 10, -4 }, { -221, 10, -3 }, { -4899, 10, -4 }, { 439, 10, -4 }, { -3107, 10, -4 }, { 2685, 10, -4 }, { 685, 10, -3 }, { -11395, 10, -4 }, { 8517, 10, -4 }, { -9731, 10, -4 }, { 225, 10, -4 }, { 13472, 10, -4 }, { -14098, 10, -4 }, { 16287, 10, -4 }, { 3551, 10, -4 }, { -10308, 10, -4 }, { 7366, 10, -4 }, { -1953, 10, -4 }, { -15525, 10, -4 }, { -346, 10, -4 }, { 10627, 10, -4 }, { -6477, 10, -4 }, { 13391, 10, -4 }, { -19243, 10, -4 }, { 16323, 10, -4 }, { -1627, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038E6D2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 368839, 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 { 20297, 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 18409162208311476482", "10366900 7 17822288011551990627", "104564 63 18200033911150243320", "11471102 20 18411135857141966772", "12011746 2 18187642488483187741", "12236239 1 17203607073335120599", "12251169 10 18040719173290164239", "124424 183 18407758140225907807", "12507557 5 18343022216061461107", "12507560 18 18260269624764169787", "12633257 1 18338250322791223891", "13134695 92 18130782391214438384", "14115302 16 18041288728623471780", "15048467 5 17675930906392506894", "15196674 1 18336548312576125429", "15238133 3 18338813216678448493", "15295992 7 18340209691166717153", "15653759 3 17821444681463738599", "15775835 57 18337112375026309839", "17802600 8 18408317804935367237", "17804303 29 18260553350504268087", "18522853 276 18341612603004269080", "200 152 18131063862175522935", "20233049 118 18407758131931346468", "20671657 1 18196653114584306157", "21267235 1 18337117782633046766", "21618674 57 18113054913599413355", "23175994 123 18412831265517537964", "23402539 116 17989198231254478766", "23559900 14 17894628201568800519", "3286 77 18338797948100898527", "5104073 3 18261111927874858817", "6438718 38 17631171870958894281", "74978 22 18128813221359312351", "7832392 63 18200025282560588350", "81228 2 18198352749624324208", "8809292 202 18113622312880763122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32118, 10, -2 }, { 883, 10, -2 }, { 192, 10, -2 }, { 93, 10, -2 }, { 157, 10, -2 }, { 121, 10, -2 }, { 7, 10, -2 }, { -78, 10, -2 }, { -45, 10, -2 }, { -7, 10, -1 }, { -52, 10, -2 }, { 39, 10, -2 }, { 3, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 661268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1858, 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, 5, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.18", "10 -0.14", "11 0.36", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "2 -0.81", "28 0.15", "29 0.15", "3 -0.56", "30 0.15", "31 0.15", "5 0.2", "6 0.27", "7 0.27", "8 0.14", "9 0.27" } }, { 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 { "4", "1 2 cation", "1 3 acceptor", "5 2 4 5 6 7 rings", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }