PC-Compounds ::= { { id { id cid 25237169 }, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { f, f, f, f, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, 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 }, charge { { aid 8, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 34 }, aid2 { 22, 23, 25, 26, 14, 20, 15, 28, 31, 12, 12, 11, 21, 31, 49, 32, 14, 15, 16, 35, 36, 18, 17, 37, 19, 21, 19, 38, 39, 22, 23, 40, 26, 25, 29, 30, 31, 27, 27, 41, 44, 45, 46, 33, 42, 34, 43, 33, 34, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 11, right 21, rtop 40, rbottom 17, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -43684, 10, -4 }, { -2238, 10, -3 }, { -4306, 10, -3 }, { -64332, 10, -4 }, { -22407, 10, -4 }, { -18224, 10, -4 }, { 48338, 10, -4 }, { 48391, 10, -4 }, { 26704, 10, -4 }, { 29453, 10, -4 }, { 29646, 10, -4 }, { 37741, 10, -4 }, { -11271, 10, -4 }, { -2358, 10, -3 }, { -9136, 10, -4 }, { -1858, 10, -4 }, { 9692, 10, -4 }, { 2415, 10, -4 }, { 11829, 10, -4 }, { -32782, 10, -4 }, { 19635, 10, -4 }, { -43488, 10, -4 }, { -32636, 10, -4 }, { 39083, 10, -4 }, { -43194, 10, -4 }, { -54046, 10, -4 }, { -53899, 10, -4 }, { -15239, 10, -4 }, { 50795, 10, -4 }, { 26926, 10, -4 }, { 39545, 10, -4 }, { 38194, 10, -4 }, { 5035, 10, -3 }, { 26481, 10, -4 }, { -3241, 10, -3 }, { -25039, 10, -4 }, { -3462, 10, -4 }, { 4752, 10, -4 }, { 208, 10, -2 }, { 18464, 10, -4 }, { -62119, 10, -4 }, { 6037, 10, -3 }, { 17533, 10, -4 }, { -23524, 10, -4 }, { -14802, 10, -4 }, { -6185, 10, -4 }, { 59673, 10, -4 }, { 16825, 10, -4 }, { 22974, 10, -4 } }, y { { 1192, 10, -4 }, { 10219, 10, -4 }, { 26587, 10, -4 }, { 17575, 10, -4 }, { -2715, 10, -4 }, { -23325, 10, -4 }, { -112, 10, -2 }, { 45991, 10, -4 }, { 43708, 10, -4 }, { -304, 10, -2 }, { -18615, 10, -4 }, { 39609, 10, -4 }, { -23721, 10, -4 }, { -16422, 10, -4 }, { -26861, 10, -4 }, { -27409, 10, -4 }, { -34238, 10, -4 }, { -33689, 10, -4 }, { -37378, 10, -4 }, { 5508, 10, -4 }, { -38147, 10, -4 }, { 7395, 10, -4 }, { 11991, 10, -4 }, { 333, 10, -3 }, { 20362, 10, -4 }, { 15766, 10, -4 }, { 2225, 10, -3 }, { -26934, 10, -4 }, { 10594, 10, -4 }, { 8086, 10, -4 }, { -9203, 10, -4 }, { 2737, 10, -3 }, { 22615, 10, -4 }, { 20107, 10, -4 }, { -20854, 10, -4 }, { -17288, 10, -4 }, { -24965, 10, -4 }, { -36461, 10, -4 }, { -42695, 10, -4 }, { -48005, 10, -4 }, { 28765, 10, -4 }, { 7031, 10, -4 }, { 2905, 10, -4 }, { -23349, 10, -4 }, { -37805, 10, -4 }, { -21935, 10, -4 }, { 28002, 10, -4 }, { 23541, 10, -4 }, { -16886, 10, -4 } }, z { { -17844, 10, -4 }, { 23561, 10, -4 }, { 3059, 10, -3 }, { -10747, 10, -4 }, { -767, 10, -4 }, { -24369, 10, -4 }, { 22616, 10, -4 }, { -16448, 10, -4 }, { -18972, 10, -4 }, { 17812, 10, -4 }, { 11145, 10, -4 }, { -1463, 10, -3 }, { -1433, 10, -4 }, { 2825, 10, -4 }, { -14855, 10, -4 }, { 8176, 10, -4 }, { 4363, 10, -4 }, { -18667, 10, -4 }, { -9058, 10, -4 }, { 2773, 10, -4 }, { 1451, 10, -3 }, { -5968, 10, -4 }, { 15123, 10, -4 }, { 6679, 10, -4 }, { 1873, 10, -3 }, { -2359, 10, -4 }, { 999, 10, -3 }, { -3784, 10, -3 }, { 4533, 10, -4 }, { 1764, 10, -4 }, { 14041, 10, -4 }, { -7445, 10, -4 }, { -253, 10, -3 }, { -5298, 10, -4 }, { -1959, 10, -4 }, { 13669, 10, -4 }, { 18652, 10, -4 }, { -28888, 10, -4 }, { -12123, 10, -4 }, { 19288, 10, -4 }, { 12799, 10, -4 }, { 8246, 10, -4 }, { 347, 10, -3 }, { -44039, 10, -4 }, { -39109, 10, -4 }, { -41449, 10, -4 }, { -402, 10, -3 }, { -8923, 10, -4 }, { 3754, 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 "018116B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1200295, 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 { 55912, 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 { "10483366 6 18126307259369031686", "10615611 76 18342448219326034455", "10937287 8 18336830921819828402", "11059048 146 18118974826233094572", "11408170 253 15517871403986137908", "11434127 23 17329156179380618492", "11479125 193 17898258784663852741", "11513181 2 17201070379772174766", "12788726 201 17911801593536151143", "14040222 75 17616521866424217428", "14114206 34 17549540060256974974", "14251764 75 18337401529294334673", "15064981 113 17773045357316477916", "15444296 9 17985257475568311638", "16112460 7 18337663213799989548", "16991981 162 17842567515324956197", "20737093 172 14662805391804400245", "21223535 225 18194689387840588916", "21716022 299 15336879179649892390", "21796203 349 17968094176034966648", "21860390 5 18194968435221896946", "245318 6 18272091556738049121", "4173938 77 18334016086132673628", "474 4 18268424642684323331", "4756261 7 17253751624286265227", "50150288 127 17766582495791282660", "6034566 193 18263373644953074721", "6287921 2 17271162008528424391", "6609424 69 17761493586705524892", "6700243 42 16341433985284551759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62632, 10, -2 }, { 1265, 10, -2 }, { 641, 10, -2 }, { 27, 10, -1 }, { 586, 10, -2 }, { 21, 10, -2 }, { 95, 10, -2 }, { 1577, 10, -2 }, { -207, 10, -2 }, { -543, 10, -2 }, { 265, 10, -2 }, { 99, 10, -2 }, { -72, 10, -2 }, { -613, 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 { 1363194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3413, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 36, 92, 31, 122, 81, 40, 87, 45, 106, 125, 94, 11, 37, 111, 58, 136, 131, 6, 19, 118, 27, 4, 117, 112, 115, 56, 64, 15, 99, 44, 51, 84, 53, 35, 24, 96, 29, 9, 108, 38, 42, 8, 114, 105, 126, 5, 39, 17, 97, 103, 49, 79, 109, 75, 61, 28, 69, 95, 133, 73, 2, 124, 110, 104, 116, 129, 93, 16, 18, 98, 101, 63, 25, 48, 3, 82, 71, 102, 128, 12, 132, 86, 47, 130, 67, 26, 14, 22, 83, 68, 74, 76, 66, 13, 100, 123, 119, 55, 113, 33, 70, 46, 91, 32, 57, 43, 121, 52, 62, 77, 34, 23, 90, 107, 89, 88, 137, 21, 30, 120, 78, 85, 65, 60, 127, 135, 134, 80, 7, 59, 41, 50, 10, 54, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.19", "10 -0.51", "11 -0.37", "12 0.91", "13 -0.14", "14 0.42", "15 0.08", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.08", "21 0.3", "22 0.19", "23 0.19", "24 0.09", "25 0.19", "26 0.19", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.19", "30 -0.15", "31 0.54", "32 0.13", "33 -0.15", "34 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.19", "40 0.06", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.36", "6 -0.36", "7 -0.57", "8 -0.52", "9 -0.52" } }, { 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 { 9, 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 { "11", "1 10 acceptor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 8 anion", "1 9 acceptor", "6 13 15 16 17 18 19 rings", "6 20 22 23 25 26 27 rings", "6 24 29 30 32 33 34 rings" } } }, count { heavy-atom 34, 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 } } }