PC-Compounds ::= { { id { id cid 12480412 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 7, 14, 4, 7, 10, 5, 8, 6, 9, 7, 11, 12, 16, 13, 17, 18, 19, 20, 14, 21, 13, 22, 23, 15, 24, 25, 26 }, order { double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 7, right 11, rtop 21, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { 17996, 10, -4 }, { 36033, 10, -4 }, { -57, 10, -2 }, { -15155, 10, -4 }, { -8618, 10, -4 }, { 5663, 10, -4 }, { 7398, 10, -4 }, { -28973, 10, -4 }, { -15757, 10, -4 }, { -9329, 10, -4 }, { 15917, 10, -4 }, { -36256, 10, -4 }, { -29712, 10, -4 }, { 29951, 10, -4 }, { 36541, 10, -4 }, { -34123, 10, -4 }, { -10801, 10, -4 }, { -15315, 10, -4 }, { -332, 10, -4 }, { -15066, 10, -4 }, { 14575, 10, -4 }, { -47118, 10, -4 }, { -35593, 10, -4 }, { 29364, 10, -4 }, { 44548, 10, -4 }, { 40627, 10, -4 } }, y { { 16863, 10, -4 }, { -5634, 10, -4 }, { 15834, 10, -4 }, { 5368, 10, -4 }, { -701, 10, -3 }, { -4042, 10, -4 }, { 10863, 10, -4 }, { 6255, 10, -4 }, { -18861, 10, -4 }, { 29804, 10, -4 }, { -12582, 10, -4 }, { -5666, 10, -4 }, { -18107, 10, -4 }, { -7634, 10, -4 }, { -5451, 10, -4 }, { 15794, 10, -4 }, { -28506, 10, -4 }, { 32068, 10, -4 }, { 3602, 10, -3 }, { 31982, 10, -4 }, { -23337, 10, -4 }, { -5338, 10, -4 }, { -27247, 10, -4 }, { -6606, 10, -4 }, { -12778, 10, -4 }, { 4681, 10, -4 } }, z { { -397, 10, -4 }, { -11171, 10, -4 }, { -21, 10, -4 }, { 6, 10, -3 }, { -112, 10, -4 }, { -309, 10, -4 }, { -254, 10, -4 }, { 265, 10, -4 }, { -83, 10, -4 }, { 97, 10, -4 }, { -498, 10, -4 }, { 301, 10, -4 }, { 124, 10, -4 }, { -683, 10, -4 }, { 12681, 10, -4 }, { 398, 10, -4 }, { -218, 10, -4 }, { -8773, 10, -4 }, { 1, 10, -4 }, { 9151, 10, -4 }, { -589, 10, -4 }, { 461, 10, -4 }, { 152, 10, -4 }, { 20852, 10, -4 }, { 13976, 10, -4 }, { 13091, 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 "00BE6F9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 497078, 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 { 20384, 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 18335701671632889883", "10465860 71 18268169641917186726", "10967382 1 17978511158890037045", "11132069 177 18343017770285175219", "11543360 7 15575001727099889483", "11578080 2 17315324060741146772", "12032990 46 18411143566803714639", "12382932 28 18413666911386927995", "12553582 1 18409452487676166987", "13140716 1 18410574028164447563", "14144814 61 18410011013776259362", "15375462 189 18040996228466089299", "15536298 74 18271246135438820712", "16945 1 18338516339579190405", "17804303 29 18342176644148233514", "20510252 161 18200028422060622608", "20871998 184 18201717319181221015", "21267235 1 18410022056169014091", "21501502 16 18266179607348579191", "21501925 9 18339913926248314890", "22721475 48 18411985745260027598", "2334 1 18194401319049276579", "23402539 116 18272076181214006935", "23463225 33 18337107972558230729", "23552423 10 18189056571572920125", "23559900 14 18269836428868223238", "2748010 2 18339637966178228901", "43471831 8 17257083195746757369", "5902787 121 18262512714331742730", "7364860 26 18053947530522065713", "77492 1 17676211221606844786", "81228 2 18338527317526272161", "8809292 202 18261397779576717971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29197, 10, -2 }, { 583, 10, -2 }, { 237, 10, -2 }, { 77, 10, -2 }, { 225, 10, -2 }, { 152, 10, -2 }, { 5, 10, -2 }, { -238, 10, -2 }, { 32, 10, -2 }, { -108, 10, -2 }, { -1, 10, -2 }, { 61, 10, -2 }, { -1, 10, -1 }, { -2, 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 { 631486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1612, 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 "2010.05.05" }, value ivec { 1, 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 { "20", "1 -0.57", "10 0.3", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.49", "15 0.06", "16 0.15", "17 0.15", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "3 -0.48", "4 0.12", "5 0.03", "6 -0.01", "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 { 12, 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 { "4", "1 1 acceptor", "1 2 acceptor", "5 3 4 5 6 7 rings", "6 4 5 8 9 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }