PC-Compound ::= { id { id cid 60210722 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 18, 3, 8, 9, 7, 11, 5, 8, 18, 31, 18, 32, 33, 10, 12, 10, 13, 14, 19, 20, 21, 22, 23, 24, 25, 15, 26, 16, 27, 17, 28, 17, 29, 30 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 8, rtop 10, rbottom 2, 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 }, conformers { { x { { 23424, 10, -4 }, { -988, 10, -3 }, { -2294, 10, -3 }, { -168, 10, -4 }, { 11853, 10, -4 }, { 34738, 10, -4 }, { -30849, 10, -4 }, { -9817, 10, -4 }, { 1628, 10, -4 }, { -23704, 10, -4 }, { -28105, 10, -4 }, { -45537, 10, -4 }, { 9372, 10, -4 }, { 521, 10, -3 }, { 20698, 10, -4 }, { 16535, 10, -4 }, { 24279, 10, -4 }, { 23262, 10, -4 }, { -26844, 10, -4 }, { -21379, 10, -4 }, { -37789, 10, -4 }, { -2933, 10, -3 }, { -506, 10, -2 }, { -49856, 10, -4 }, { -47716, 10, -4 }, { 6658, 10, -4 }, { -72, 10, -3 }, { 26721, 10, -4 }, { 19331, 10, -4 }, { 33099, 10, -4 }, { 12349, 10, -4 }, { 34359, 10, -4 }, { 43899, 10, -4 } }, y { { 31638, 10, -4 }, { -2433, 10, -4 }, { -6125, 10, -4 }, { 20047, 10, -4 }, { 14227, 10, -4 }, { 13537, 10, -4 }, { 5392, 10, -4 }, { 11566, 10, -4 }, { -10529, 10, -4 }, { 16671, 10, -4 }, { -19041, 10, -4 }, { 4787, 10, -4 }, { -9334, 10, -4 }, { -19696, 10, -4 }, { -17306, 10, -4 }, { -27668, 10, -4 }, { -26473, 10, -4 }, { 20739, 10, -4 }, { 26949, 10, -4 }, { -27142, 10, -4 }, { -2117, 10, -3 }, { -19332, 10, -4 }, { -234, 10, -4 }, { 14807, 10, -4 }, { -657, 10, -4 }, { -2299, 10, -4 }, { -20688, 10, -4 }, { -16382, 10, -4 }, { -34798, 10, -4 }, { -32677, 10, -4 }, { 6054, 10, -4 }, { 4538, 10, -4 }, { 17024, 10, -4 } }, z { { -4569, 10, -4 }, { 1774, 10, -4 }, { -888, 10, -4 }, { 3519, 10, -4 }, { 5521, 10, -4 }, { 3904, 10, -4 }, { -1902, 10, -4 }, { 2071, 10, -4 }, { 91, 10, -4 }, { -223, 10, -4 }, { 3313, 10, -4 }, { -4259, 10, -4 }, { -1145, 10, -3 }, { 9974, 10, -4 }, { -13107, 10, -4 }, { 8318, 10, -4 }, { -3222, 10, -4 }, { 1136, 10, -4 }, { -381, 10, -4 }, { 328, 10, -4 }, { -1331, 10, -4 }, { 1419, 10, -3 }, { 4045, 10, -4 }, { -5211, 10, -4 }, { -13503, 10, -4 }, { -19282, 10, -4 }, { 19028, 10, -4 }, { -22097, 10, -4 }, { 16019, 10, -4 }, { -451, 10, -3 }, { 11466, 10, -4 }, { 8572, 10, -4 }, { 129, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396BE2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 8005, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30498, 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 18410854347805608649", "10989021 7 18197494030525715433", "11578080 2 17314773110466843006", "11680986 33 18408891737231012171", "12553582 1 17979080383785708435", "12592029 89 18409447020108810288", "13140716 1 18053100911423159409", "15475509 8 17196034552403498973", "15536298 74 18272368629204489001", "16945 1 18194406584932636019", "19591789 44 17979355583672677443", "19868273 325 17835525920711842046", "20600515 1 17479723923714573280", "20645476 183 17755869962908436884", "20645477 70 18341887464480209589", "20671657 53 18124030131214731735", "20691752 17 17968945158647046457", "20905425 154 18271527507246834076", "21501502 16 18271806783558926665", "21524375 3 18197775711824477504", "22112679 90 17692548718617547624", "22344851 341 18411142458549022283", "23366157 5 18187365410956966756", "23419403 2 17617714011685099578", "23557571 272 17697878077748900230", "23559900 14 18340480054578021727", "23728640 28 17836349816352317000", "2748010 2 18336557096169581987", "42630746 31 18412260640884917457", "43471831 8 18265327494110508987", "5262128 65 17915197727219195286", "6138700 20 18411985733372028086", "7364860 26 18341330011341264646", "81228 2 17336191463700083426", "81539 233 18336822086681963709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33966, 10, -2 }, { 565, 10, -2 }, { 355, 10, -2 }, { 94, 10, -2 }, { 463, 10, -2 }, { 127, 10, -2 }, { 13, 10, -2 }, { -4, 10, -2 }, { 71, 10, -2 }, { -33, 10, -1 }, { -36, 10, -2 }, { -44, 10, -2 }, { -38, 10, -2 }, { 25, 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 { 717774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1903, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.57", "10 -0.14", "11 0.37", "12 0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.69", "19 0.15", "2 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.47", "30 0.15", "31 0.37", "32 0.37", "33 0.37", "4 -0.51", "5 -0.37", "6 -0.8", "7 -0.04", "8 0.49", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 1 acceptor", "1 5 donor", "1 6 donor", "3 2 4 8 cation", "5 2 3 7 8 10 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 18, 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 3 } }