PC-Compounds ::= { { id { id cid 144891 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 15, 8, 14, 13, 16, 6, 25, 26, 6, 7, 17, 18, 10, 19, 8, 9, 12, 11, 20, 21, 22, 23, 13, 13, 24, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 10, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 28272, 10, -4 }, { -15533, 10, -4 }, { 30869, 10, -4 }, { -40519, 10, -4 }, { -22428, 10, -4 }, { -29281, 10, -4 }, { -8189, 10, -4 }, { -5515, 10, -4 }, { 2032, 10, -4 }, { -34602, 10, -4 }, { 15244, 10, -4 }, { 7695, 10, -4 }, { 18074, 10, -4 }, { -11738, 10, -4 }, { 29618, 10, -4 }, { 36003, 10, -4 }, { -22196, 10, -4 }, { -28342, 10, -4 }, { -22234, 10, -4 }, { -269, 10, -4 }, { -26409, 10, -4 }, { -41184, 10, -4 }, { -40302, 10, -4 }, { 10569, 10, -4 }, { -37092, 10, -4 }, { -44803, 10, -4 }, { -5622, 10, -4 }, { -20947, 10, -4 }, { -6954, 10, -4 }, { 32428, 10, -4 }, { 20101, 10, -4 }, { 3728, 10, -3 }, { 28653, 10, -4 }, { 4483, 10, -3 }, { 39044, 10, -4 } }, y { { 19696, 10, -4 }, { -2015, 10, -3 }, { -10173, 10, -4 }, { 20381, 10, -4 }, { 6941, 10, -4 }, { 11555, 10, -4 }, { 2328, 10, -4 }, { -10978, 10, -4 }, { 11639, 10, -4 }, { -135, 10, -4 }, { 754, 10, -3 }, { -15075, 10, -4 }, { -5817, 10, -4 }, { -33579, 10, -4 }, { 25601, 10, -4 }, { -9777, 10, -4 }, { 15237, 10, -4 }, { -847, 10, -4 }, { 17298, 10, -4 }, { 22039, 10, -4 }, { -62, 10, -2 }, { -6619, 10, -4 }, { 346, 10, -3 }, { -25298, 10, -4 }, { 28596, 10, -4 }, { 2382, 10, -3 }, { -37896, 10, -4 }, { -39485, 10, -4 }, { -34365, 10, -4 }, { 17544, 10, -4 }, { 29882, 10, -4 }, { 33384, 10, -4 }, { -6171, 10, -4 }, { -3327, 10, -4 }, { -19898, 10, -4 } }, z { { -6775, 10, -4 }, { -2184, 10, -4 }, { -678, 10, -4 }, { 1655, 10, -4 }, { -8066, 10, -4 }, { 4926, 10, -4 }, { -6082, 10, -4 }, { -3248, 10, -4 }, { -7158, 10, -4 }, { 13217, 10, -4 }, { -5356, 10, -4 }, { -1447, 10, -4 }, { -2499, 10, -4 }, { 758, 10, -4 }, { 10324, 10, -4 }, { 12615, 10, -4 }, { -15284, 10, -4 }, { -13065, 10, -4 }, { 11064, 10, -4 }, { -9353, 10, -4 }, { 17184, 10, -4 }, { 733, 10, -3 }, { 21866, 10, -4 }, { 782, 10, -4 }, { -3311, 10, -4 }, { 10241, 10, -4 }, { -7237, 10, -4 }, { 1243, 10, -4 }, { 1058, 10, -3 }, { 17116, 10, -4 }, { 13589, 10, -4 }, { 1082, 10, -3 }, { 19895, 10, -4 }, { 12812, 10, -4 }, { 15437, 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 "000235FB00000040" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 556595, 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 { 30446, 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 { "11471102 22 18117295682761166113", "12202030 40 14418395690461453864", "12251169 10 18408881828514587450", "12390115 104 17908997843792790512", "13140716 1 18408880759078358298", "13172582 1 18335979762043489446", "13380535 21 18337963405853604484", "13922767 16 18339078168620435813", "14178342 30 18192142926830349520", "14617773 55 18198049473040197815", "14790565 3 18193290602490856820", "15309172 13 18337113358853492839", "15375462 189 17822563916188155610", "16945 1 18337384938120104198", "18186145 218 18131082514706929309", "18981168 100 16342589529313522800", "20510252 161 17620194673200147632", "20511035 2 18042707107160606654", "20671657 1 18262247706634301868", "21501502 16 18337387266039812254", "21524375 3 18272368629610599741", "21731228 192 18412546483579825547", "2334 1 18191864728839689998", "23419403 2 14575118780804657902", "23558518 356 18262516025725244874", "23559900 14 18341900663363493062", "25147074 1 18263074573758875918", "2748010 2 18335700606607633838", "495365 180 18265039259462513965", "568465 68 18337964372157845273", "57003041 12 18051136096612169200", "81228 2 17973445691630766239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3164, 10, -1 }, { 623, 10, -2 }, { 305, 10, -2 }, { 108, 10, -2 }, { 73, 10, -2 }, { 123, 10, -2 }, { 26, 10, -2 }, { -306, 10, -2 }, { 223, 10, -2 }, { 25, 10, -2 }, { 26, 10, -2 }, { -17, 10, -2 }, { -22, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 625159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1929, 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 { 64, 65, 7, 73, 95, 22, 53, 12, 90, 88, 18, 60, 94, 75, 85, 33, 27, 96, 26, 68, 52, 89, 45, 69, 57, 62, 39, 11, 99, 70, 84, 93, 63, 97, 59, 47, 55, 86, 4, 58, 66, 82, 43, 74, 9, 67, 80, 30, 91, 35, 42, 78, 24, 87, 19, 56, 81, 79, 28, 71, 21, 76, 38, 37, 14, 16, 20, 72, 10, 15, 61, 31, 44, 25, 5, 50, 83, 49, 92, 40, 13, 98, 77, 1, 34, 17, 100, 48, 36, 23, 8, 51, 29, 54, 41, 2, 46, 32, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.33", "11 0.1", "12 -0.15", "13 0.08", "14 0.28", "15 0.23", "16 0.28", "2 -0.36", "20 0.15", "24 0.15", "25 0.36", "26 0.36", "3 -0.36", "4 -0.99", "5 0.14", "6 0.27", "7 -0.14", "8 0.08", "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 { 5, 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 { "6", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }