PC-Compounds ::= { { id { id cid 29979100 }, 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 }, element { cl, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 7, 13, 10, 14, 8, 21, 22, 6, 7, 9, 8, 15, 16, 11, 17, 18, 10, 19, 12, 12, 20, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, 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, 21, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 33289, 10, -4 }, { -17176, 10, -4 }, { 27409, 10, -4 }, { -4157, 10, -3 }, { -7483, 10, -4 }, { -20924, 10, -4 }, { -6193, 10, -4 }, { -28564, 10, -4 }, { 3862, 10, -4 }, { 16496, 10, -4 }, { 644, 10, -3 }, { 17785, 10, -4 }, { -1494, 10, -3 }, { 3157, 10, -3 }, { -26738, 10, -4 }, { -19872, 10, -4 }, { -3006, 10, -3 }, { -2275, 10, -3 }, { 2941, 10, -4 }, { 8046, 10, -4 }, { -47213, 10, -4 }, { -46576, 10, -4 }, { -24744, 10, -4 }, { -9106, 10, -4 }, { -10555, 10, -4 }, { 40782, 10, -4 }, { 23934, 10, -4 }, { 33577, 10, -4 } }, y { { 14395, 10, -4 }, { 17957, 10, -4 }, { -14352, 10, -4 }, { -18231, 10, -4 }, { -3638, 10, -4 }, { -9685, 10, -4 }, { 9932, 10, -4 }, { -12089, 10, -4 }, { -11716, 10, -4 }, { -6225, 10, -4 }, { 15423, 10, -4 }, { 7344, 10, -4 }, { 31704, 10, -4 }, { -2082, 10, -3 }, { -3173, 10, -4 }, { -19177, 10, -4 }, { -2678, 10, -4 }, { -1867, 10, -3 }, { -22307, 10, -4 }, { 25896, 10, -4 }, { -12075, 10, -4 }, { -19181, 10, -4 }, { 36578, 10, -4 }, { 36699, 10, -4 }, { 32958, 10, -4 }, { -26325, 10, -4 }, { -27927, 10, -4 }, { -13536, 10, -4 } }, z { { 2787, 10, -4 }, { -57, 10, -3 }, { -3723, 10, -4 }, { 3919, 10, -4 }, { -4337, 10, -4 }, { -6721, 10, -4 }, { -1375, 10, -4 }, { 6367, 10, -4 }, { -5104, 10, -4 }, { -291, 10, -3 }, { 822, 10, -4 }, { 55, 10, -4 }, { 2505, 10, -4 }, { 8285, 10, -4 }, { -13384, 10, -4 }, { -12145, 10, -4 }, { 11774, 10, -4 }, { 12929, 10, -4 }, { -7393, 10, -4 }, { 3158, 10, -4 }, { -1924, 10, -4 }, { 12745, 10, -4 }, { 2733, 10, -4 }, { -5305, 10, -4 }, { 12465, 10, -4 }, { 6191, 10, -4 }, { 11604, 10, -4 }, { 16202, 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 "01C971DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 475062, 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 { 25371, 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 18195526119492016268", "11680611 10 18115576042143233344", "12423570 1 10086771862012640567", "13140716 1 18268707217124766648", "13380535 76 17908419152345431237", "14252887 29 18127991881973660119", "14790565 3 17978523253492634153", "161256 15 18271254901414253108", "16945 1 18268981167250150780", "193761 8 18340204098781869140", "20511035 2 18057306311296627252", "20645477 70 18339632417249996071", "20871998 184 18129658591155908455", "20871998 22 18338523035691810671", "21501502 16 18410576141536471492", "2334 1 18412541003201432444", "23526113 38 18045751672586316591", "23552423 10 18334858299217606860", "23558518 356 18261680272339105080", "25610 137 18337111275514779500", "2748010 2 18342450405385033108", "3071541 236 17977095760896844065", "54173680 148 18194684769747938151", "68250623 7 18336549317893923816", "81228 2 18262250923611947713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27326, 10, -2 }, { 548, 10, -2 }, { 294, 10, -2 }, { 79, 10, -2 }, { 96, 10, -2 }, { 164, 10, -2 }, { -3, 10, -2 }, { -295, 10, -2 }, { -122, 10, -2 }, { 58, 10, -2 }, { -49, 10, -2 }, { 1, 10, -2 }, { -21, 10, -2 }, { -1, 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 { 548069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1639, 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 "2012.02.08" }, value ivec { 1, 18, 12, 9, 15, 4, 10, 19, 20, 16, 7, 11, 13, 6, 3, 14, 8, 21, 2, 17, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.08", "11 -0.15", "12 0.18", "13 0.28", "14 0.28", "19 0.15", "2 -0.36", "20 0.15", "21 0.36", "22 0.36", "3 -0.36", "4 -0.99", "5 -0.14", "6 0.14", "7 0.08", "8 0.27", "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 { 4, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 5 7 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } } }