PC-Compounds ::= { { id { id cid 44460145 }, 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 { f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 16, 19, 11, 33, 7, 13, 25, 9, 18, 7, 8, 10, 22, 23, 9, 12, 11, 14, 24, 14, 15, 26, 16, 17, 27, 18, 28, 19, 20, 29, 30, 21, 21, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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, 29, 30, 31, 32, 33 }, conformers { { x { { 27577, 10, -4 }, { 54423, 10, -4 }, { -51507, 10, -4 }, { 10763, 10, -4 }, { -41505, 10, -4 }, { -1266, 10, -3 }, { 1431, 10, -4 }, { -20485, 10, -4 }, { -33737, 10, -4 }, { -17894, 10, -4 }, { -38717, 10, -4 }, { -15468, 10, -4 }, { 24327, 10, -4 }, { -30939, 10, -4 }, { -23447, 10, -4 }, { 32667, 10, -4 }, { 29734, 10, -4 }, { -36282, 10, -4 }, { 46415, 10, -4 }, { 43481, 10, -4 }, { 51823, 10, -4 }, { 1912, 10, -4 }, { 4423, 10, -4 }, { -11969, 10, -4 }, { 7118, 10, -4 }, { -5368, 10, -4 }, { -34966, 10, -4 }, { -1973, 10, -3 }, { 23661, 10, -4 }, { -42977, 10, -4 }, { 47699, 10, -4 }, { 62527, 10, -4 }, { -5331, 10, -3 } }, y { { -7441, 10, -4 }, { -8904, 10, -4 }, { 11194, 10, -4 }, { 3555, 10, -4 }, { -12949, 10, -4 }, { 9269, 10, -4 }, { 9257, 10, -4 }, { -2398, 10, -4 }, { -1958, 10, -4 }, { 21384, 10, -4 }, { 10287, 10, -4 }, { -14723, 10, -4 }, { 2801, 10, -4 }, { 21889, 10, -4 }, { -26064, 10, -4 }, { -2777, 10, -4 }, { 7619, 10, -4 }, { -24649, 10, -4 }, { -3536, 10, -4 }, { 686, 10, -3 }, { 1283, 10, -4 }, { 392, 10, -3 }, { 19591, 10, -4 }, { 3049, 10, -3 }, { -16, 10, -4 }, { -15893, 10, -4 }, { 31377, 10, -4 }, { -35677, 10, -4 }, { 12026, 10, -4 }, { -33168, 10, -4 }, { 10605, 10, -4 }, { 687, 10, -4 }, { 20394, 10, -4 } }, z { { 19574, 10, -4 }, { 1515, 10, -3 }, { 10141, 10, -4 }, { 565, 10, -4 }, { 1481, 10, -4 }, { -4091, 10, -4 }, { -9136, 10, -4 }, { -3773, 10, -4 }, { 1041, 10, -4 }, { 337, 10, -4 }, { 5406, 10, -4 }, { -8169, 10, -4 }, { -1608, 10, -4 }, { 5091, 10, -4 }, { -7727, 10, -4 }, { 8082, 10, -4 }, { -1353, 10, -3 }, { -2855, 10, -4 }, { 585, 10, -3 }, { -1576, 10, -3 }, { -607, 10, -3 }, { -18712, 10, -4 }, { -11351, 10, -4 }, { 186, 10, -4 }, { 9331, 10, -4 }, { -11982, 10, -4 }, { 8538, 10, -4 }, { -11077, 10, -4 }, { -21375, 10, -4 }, { -227, 10, -3 }, { -25042, 10, -4 }, { -7806, 10, -4 }, { 12729, 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 "02A6687100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669093, 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 { 35553, 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 { "10366900 7 17561079181250276237", "10369192 42 17270018864808405040", "10616163 171 18411705408455367190", "10912923 1 18260270767626487628", "11046707 91 18409163354957046247", "11370993 144 16558485126806679423", "12107183 9 17757830026994350608", "12236239 1 18040721359259764733", "12553582 1 18339357599403677847", "12616971 3 17749389261095935436", "12633257 1 18273221897657198785", "12788726 201 18337400434435922059", "13140716 1 18271245036133187753", "13167823 11 18260269646592349180", "13583140 156 17489295383193579318", "13675066 3 17346881165280777156", "14341114 328 18260271836856845522", "14386348 63 17132119043663487812", "14420673 8 18124599678634344806", "14849402 71 18189052161887504844", "15042514 8 18340495555847943207", "15375462 189 18040715857459477520", "15537594 2 18040443183002261420", "16752209 62 18340757213386698887", "17349148 13 17168133551642970736", "17780758 139 18339910550852237978", "17804303 29 18272936059109571357", "1813 80 17386017134767555374", "19050596 39 18333731321189589676", "19377110 9 18187359982952196352", "200 152 17167861963174663948", "20281475 54 18333726927448511076", "20511986 3 18040986345662048700", "20554085 129 17844518912942879073", "20645477 70 15719389521693596200", "21033648 29 16559026069505685200", "21065201 7 18202007607810501286", "21650355 55 18342737438350319225", "22646028 1 18113897173961031820", "2297311 6 18129958856667208660", "23175994 123 16559038194161698401", "23366157 5 17975136757752820525", "23557571 272 17916883385855298869", "23559900 14 17988099789500698060", "23596394 208 13984931910371916648", "23598288 3 17968370144014433445", "23728640 28 18412547634942414179", "2838139 119 13972586533875714323", "312423 11 18261400008812138988", "4214541 1 18342181072106801324", "474 4 17460889642167034180", "5104073 3 18341615970316833888", "5364581 5 17915439800751872224", "573450 72 18409446994507538286", "5924683 9 17845923134829937111", "602551 16 18272650177575555854", "90127 26 15985112881586487816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40179, 10, -2 }, { 1165, 10, -2 }, { 222, 10, -2 }, { 127, 10, -2 }, { 904, 10, -2 }, { 66, 10, -2 }, { -19, 10, -2 }, { 89, 10, -2 }, { -217, 10, -2 }, { -371, 10, -2 }, { 17, 10, -2 }, { 163, 10, -2 }, { 9, 10, -2 }, { -162, 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 { 891161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2148, 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, 37, 12, 22, 16, 27, 39, 18, 5, 30, 10, 7, 33, 35, 3, 34, 24, 20, 32, 36, 17, 28, 13, 15, 9, 14, 19, 38, 29, 11, 6, 2, 21, 8, 31, 23, 26, 25, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 -0.15", "11 0.08", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 0.16", "19 0.19", "2 -0.19", "20 -0.15", "21 -0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.87", "5 -0.62", "6 -0.14", "7 0.51", "9 0.31" } }, { 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 { 3, 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 { "7", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 13 16 17 19 20 21 rings", "6 5 8 9 12 15 18 rings", "6 6 8 9 10 11 14 rings" } } }, count { heavy-atom 21, 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 2 } } }