PC-Compounds ::= { { id { id cid 7020 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 5, 6, 7, 5, 7, 8, 6, 7, 9, 10, 11, 12, 16, 13, 17, 14, 18, 15, 19, 14, 20, 15, 21, 22, 23 }, order { single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 0, 10, 0 }, { -12516, 10, -4 }, { 12515, 10, -4 }, { -11787, 10, -4 }, { 11789, 10, -4 }, { 0, 10, 0 }, { -24904, 10, -4 }, { 24904, 10, -4 }, { -23545, 10, -4 }, { 23546, 10, -4 }, { -36615, 10, -4 }, { 36614, 10, -4 }, { -35941, 10, -4 }, { 3594, 10, -3 }, { -25626, 10, -4 }, { 25625, 10, -4 }, { -23133, 10, -4 }, { 23135, 10, -4 }, { -46281, 10, -4 }, { 4628, 10, -3 }, { -45079, 10, -4 }, { 45079, 10, -4 } }, y { { 15406, 10, -4 }, { -25515, 10, -4 }, { -5565, 10, -4 }, { -5565, 10, -4 }, { 8362, 10, -4 }, { 8362, 10, -4 }, { -13292, 10, -4 }, { -12028, 10, -4 }, { -1203, 10, -3 }, { 15894, 10, -4 }, { 15896, 10, -4 }, { -4448, 10, -4 }, { -4448, 10, -4 }, { 9486, 10, -4 }, { 9486, 10, -4 }, { -22867, 10, -4 }, { -22869, 10, -4 }, { 26755, 10, -4 }, { 26756, 10, -4 }, { -9405, 10, -4 }, { -9404, 10, -4 }, { 15357, 10, -4 }, { 15355, 10, -4 } }, z { { 36, 10, -4 }, { 23, 10, -4 }, { 12, 10, -4 }, { 11, 10, -4 }, { 19, 10, -4 }, { 2, 10, -3 }, { 19, 10, -4 }, { -11, 10, -4 }, { -13, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -31, 10, -4 }, { -31, 10, -4 }, { -26, 10, -4 }, { -29, 10, -4 }, { -18, 10, -4 }, { -2, 10, -3 }, { 1, 10, -4 }, { 8, 10, -4 }, { -51, 10, -4 }, { -53, 10, -4 }, { -42, 10, -4 }, { -45, 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 "00001B6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 456708, 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 { 25429, 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 18339068311765378595", "10411042 1 15816782797414449227", "10608611 8 18410852165888693984", "10967382 1 18410575063198811430", "11132069 177 18411975858218912592", "11471102 20 18410851036322461565", "12032990 46 18410862061492973699", "13140716 1 18410855417189084273", "13221675 6 18410573989446457410", "13380535 76 18410573989446736739", "13897977 150 18410290285545354445", "14144814 61 18409729564584968800", "14325111 11 18410573989462483040", "15196674 1 18410855464423168069", "15219456 202 18411983550489443917", "15309172 13 18411708689968227563", "15442244 35 18194682566640744490", "15536298 74 18343019986894306332", "15775835 57 18410578383198092165", "16945 1 18410855447248658083", "18186145 218 18341899558475326436", "193761 8 17690280408870526660", "200 152 18131059447038586149", "20510252 161 18272373083085841785", "20645476 183 17823998903036646790", "20645477 70 18340482262544412759", "21267235 1 18410865360028129863", "21501502 16 18410855464423161573", "2334 1 18410574015221542433", "23402539 116 18343291587556574486", "23402655 69 18341888563549102373", "23463225 33 18335700516244365640", "23559900 14 18272369768309611372", "2748010 2 18410013238526834805", "335352 9 18050285868938211572", "43471831 8 18335135358520077083", "474 4 16879921983169281956", "5104073 3 18410856563934777345", "528886 8 18411132528473708195", "53812653 166 18342172276071742960", "54173680 148 18120657099955297819", "69090 78 18343578572823559303", "7364860 26 18197498415661431686", "8809292 202 18260272970686338771", "9709674 26 18411986892196046598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29695, 10, -2 }, { 629, 10, -2 }, { 201, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 39, 10, -2 }, { 0, 10, 0 }, { -99, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 67227, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, 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 { "23", "1 -0.17", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 0.09", "4 0.09", "5 0.08", "6 0.08", "7 0.4", "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 { 0, 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 { "5", "1 1 acceptor", "1 2 acceptor", "6 1 3 4 5 6 7 rings", "6 3 5 8 10 12 14 rings", "6 4 6 9 11 13 15 rings" } } }, count { heavy-atom 15, 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 1 } } }