PC-Compounds ::= { { id { id cid 3128197 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, o, o, o, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 11, 12, 13, 13, 15, 15, 15 }, aid2 { 14, 7, 8, 6, 6, 9, 15, 17, 10, 11, 12, 10, 13, 11, 12, 14, 14, 16, 18, 19, 20 }, order { single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, 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 }, conformers { { x { { -2621, 10, -3 }, { -2586, 10, -3 }, { 1362, 10, -3 }, { 29386, 10, -4 }, { 23698, 10, -4 }, { 17244, 10, -4 }, { -12257, 10, -4 }, { -28574, 10, -4 }, { 10172, 10, -4 }, { 7404, 10, -4 }, { -6298, 10, -4 }, { -16669, 10, -4 }, { 72, 10, -4 }, { -13677, 10, -4 }, { 2795, 10, -3 }, { 2816, 10, -4 }, { 30808, 10, -4 }, { 24286, 10, -4 }, { 24777, 10, -4 }, { 3889, 10, -3 } }, y { { -27055, 10, -4 }, { 17725, 10, -4 }, { 27344, 10, -4 }, { 12103, 10, -4 }, { -12991, 10, -4 }, { 15319, 10, -4 }, { 20275, 10, -4 }, { 4156, 10, -4 }, { -8634, 10, -4 }, { 5147, 10, -4 }, { 8302, 10, -4 }, { -1945, 10, -4 }, { -18611, 10, -4 }, { -15681, 10, -4 }, { -25453, 10, -4 }, { -29136, 10, -4 }, { -6067, 10, -4 }, { -26911, 10, -4 }, { -33874, 10, -4 }, { -25745, 10, -4 } }, z { { 609, 10, -4 }, { -1009, 10, -4 }, { -201, 10, -4 }, { 828, 10, -4 }, { 1574, 10, -4 }, { 349, 10, -4 }, { -699, 10, -4 }, { -596, 10, -4 }, { 1016, 10, -4 }, { 432, 10, -4 }, { -87, 10, -4 }, { -21, 10, -4 }, { 108, 10, -3 }, { 567, 10, -4 }, { -3843, 10, -4 }, { 1672, 10, -4 }, { 3572, 10, -4 }, { -1406, 10, -3 }, { 2389, 10, -4 }, { -4242, 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 "002FBB8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 633095, 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 { 45934, 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 { "10967382 1 18410573950802275283", "11680986 33 18411979152559191818", "13140716 1 18410294700713959731", "13380535 21 18338247032244835824", "13380535 76 18337944679437380578", "14614273 12 18045485667702101885", "14648413 74 18410576180054085722", "14790565 3 17691707596934783640", "16945 1 18338799030042201833", "17990270 104 18410571807888252066", "193761 8 18410575106217296531", "19973954 147 18410574006647646507", "20510252 161 17911243037292263936", "20511035 2 18130212800945788598", "21501502 16 18410292540287263674", "2334 1 18338234989309882435", "23402539 116 17479449488273513742", "23419403 2 14432705546381259387", "23463225 33 18047464805764397400", "23552423 10 18334859467058515966", "23559900 14 18270694147207764700", "2748010 2 18410009922817389463", "43471831 8 18192425497150132930", "589210 1 18410578408999680894", "7364860 26 18342175579091328514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27303, 10, -2 }, { 42, 10, -1 }, { 333, 10, -2 }, { 59, 10, -2 }, { 25, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { 99, 10, -2 }, { 12, 10, -2 }, { 32, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 579576, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1545, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 0.13", "11 0.29", "12 0.29", "13 -0.15", "14 0.18", "15 0.37", "16 0.15", "17 0.4", "2 0.24", "3 -0.52", "4 -0.52", "5 -0.87", "6 0.91", "7 -0.41", "8 -0.41", "9 0.1" } }, { 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 { 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 { "9", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "5 2 7 8 11 12 rings", "6 9 10 11 12 13 14 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 2 } } }