PC-Compounds ::= { { id { id cid 444183 }, 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 }, element { p, o, o, o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13 }, aid2 { 2, 3, 6, 7, 10, 12, 9, 23, 11, 24, 25, 13, 26, 27, 10, 11, 14, 15, 16, 17, 18, 13, 19, 20, 21, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 14, parity clockwise, 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 }, conformers { { x { { -10574, 10, -4 }, { 2951, 10, -4 }, { -19852, 10, -4 }, { 30804, 10, -4 }, { 43992, 10, -4 }, { -17811, 10, -4 }, { -8315, 10, -4 }, { -34618, 10, -4 }, { 2348, 10, -3 }, { 11408, 10, -4 }, { 32805, 10, -4 }, { -22717, 10, -4 }, { -31553, 10, -4 }, { 20352, 10, -4 }, { 5781, 10, -4 }, { 14597, 10, -4 }, { 36622, 10, -4 }, { 2778, 10, -3 }, { -13347, 10, -4 }, { -27821, 10, -4 }, { -40842, 10, -4 }, { -26565, 10, -4 }, { 33649, 10, -4 }, { 48322, 10, -4 }, { -25622, 10, -4 }, { -25992, 10, -4 }, { -40106, 10, -4 } }, y { { -1567, 10, -3 }, { -874, 10, -3 }, { -334, 10, -3 }, { -7043, 10, -4 }, { 15943, 10, -4 }, { -20979, 10, -4 }, { -26319, 10, -4 }, { 2868, 10, -3 }, { 3708, 10, -4 }, { -2045, 10, -4 }, { 11045, 10, -4 }, { 7343, 10, -4 }, { 17416, 10, -4 }, { 10212, 10, -4 }, { 5933, 10, -4 }, { -9307, 10, -4 }, { 4425, 10, -4 }, { 19551, 10, -4 }, { 12025, 10, -4 }, { 3397, 10, -4 }, { 12583, 10, -4 }, { 20946, 10, -4 }, { -13025, 10, -4 }, { 8296, 10, -4 }, { -26856, 10, -4 }, { 33379, 10, -4 }, { 35544, 10, -4 } }, z { { 1193, 10, -4 }, { -4406, 10, -4 }, { 6088, 10, -4 }, { -8459, 10, -4 }, { -301, 10, -4 }, { -12276, 10, -4 }, { 11539, 10, -4 }, { -4283, 10, -4 }, { -2532, 10, -4 }, { 4788, 10, -4 }, { 7016, 10, -4 }, { -2775, 10, -4 }, { 4408, 10, -4 }, { -10767, 10, -4 }, { 9739, 10, -4 }, { 12348, 10, -4 }, { 1486, 10, -3 }, { 11717, 10, -4 }, { -5962, 10, -4 }, { -11627, 10, -4 }, { 7636, 10, -4 }, { 13507, 10, -4 }, { -1338, 10, -4 }, { -4468, 10, -4 }, { -11456, 10, -4 }, { -7, 10, -1 }, { 877, 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 "0006C71700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -46053, 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 { 40617, 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 { "122479 349 18409451366647335849", "12500047 106 18413106173837471024", "12532896 13 18408323263480338115", "12932764 1 17773608298263303670", "13294875 104 18125703622340536946", "14123255 52 18336543803082478409", "15775835 57 18337390439857250001", "1741750 31 18412825772170094008", "17834072 32 18409730651159720080", "18186145 218 18130233631468660953", "18342897 96 18413383237661138255", "20605781 55 18337391526668507769", "20645477 56 18272093832907218120", "20645477 70 17203065014666831230", "20653085 51 18272093759993124083", "20671657 1 18049157761824516283", "21524375 3 18339079264168983371", "23402539 116 18194675093466747487", "23500284 214 18413396431558286593", "23557571 272 18129111176479017724", "305870 269 18188487960900257515", "3248919 1 18042684090916384926", "81228 2 18191586556703437803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23119, 10, -2 }, { 674, 10, -2 }, { 279, 10, -2 }, { 94, 10, -2 }, { 426, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { -6, 10, 0 }, { 33, 10, -2 }, { -265, 10, -2 }, { -5, 10, -2 }, { -8, 10, -2 }, { 37, 10, -2 }, { 31, 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 { 414783, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1491, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 156, 88, 117, 60, 73, 101, 9, 92, 85, 89, 98, 136, 43, 120, 100, 141, 31, 15, 87, 111, 5, 130, 142, 55, 26, 96, 137, 29, 24, 27, 95, 3, 50, 123, 147, 134, 42, 126, 102, 23, 59, 17, 68, 38, 7, 80, 129, 33, 140, 91, 132, 48, 149, 41, 22, 76, 128, 74, 127, 143, 135, 49, 139, 152, 86, 153, 45, 65, 8, 90, 104, 125, 79, 107, 13, 10, 66, 77, 19, 39, 94, 145, 56, 113, 110, 103, 118, 63, 37, 138, 57, 122, 40, 115, 28, 121, 112, 69, 75, 148, 108, 84, 106, 12, 6, 71, 47, 21, 99, 25, 46, 109, 97, 2, 30, 64, 51, 83, 105, 144, 151, 72, 53, 32, 133, 58, 114, 4, 16, 155, 44, 35, 20, 154, 54, 81, 131, 78, 82, 119, 18, 124, 52, 11, 116, 62, 14, 150, 67, 61, 93, 34, 146, 70, 36 } } } } }, 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 1.51", "10 0.28", "11 0.28", "12 0.28", "13 0.27", "2 -0.55", "23 0.4", "24 0.4", "25 0.5", "26 0.36", "27 0.36", "3 -0.55", "4 -0.68", "5 -0.68", "6 -0.77", "7 -0.7", "8 -0.99", "9 0.28" } }, { 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 { 7, 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 { "8", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }