PC-Compounds ::= { { id { id cid 652912 }, 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, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 14, 14, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 13, 30, 15, 18, 13, 7, 11, 25, 6, 7, 8, 19, 9, 10, 20, 13, 21, 12, 22, 23, 11, 14, 12, 24, 15, 26, 16, 27, 17, 17, 28, 29, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 9, bottom 10, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 5, bottom 13, below 21, 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 }, conformers { { x { { -37468, 10, -4 }, { 23109, 10, -4 }, { -24404, 10, -4 }, { -2183, 10, -4 }, { -17308, 10, -4 }, { -5362, 10, -4 }, { -14616, 10, -4 }, { -20524, 10, -4 }, { 8163, 10, -4 }, { -756, 10, -3 }, { 9132, 10, -4 }, { -15778, 10, -4 }, { -25696, 10, -4 }, { 19899, 10, -4 }, { 2183, 10, -3 }, { 32428, 10, -4 }, { 33391, 10, -4 }, { 22951, 10, -4 }, { -25977, 10, -4 }, { -6363, 10, -4 }, { -13916, 10, -4 }, { -15202, 10, -4 }, { -31275, 10, -4 }, { -2869, 10, -4 }, { -794, 10, -4 }, { -18471, 10, -4 }, { 1933, 10, -3 }, { 41415, 10, -4 }, { 43175, 10, -4 }, { -44875, 10, -4 }, { 31509, 10, -4 }, { 23684, 10, -4 }, { 13625, 10, -4 } }, y { { -11245, 10, -4 }, { -22186, 10, -4 }, { -25044, 10, -4 }, { -11118, 10, -4 }, { 823, 10, -3 }, { 17685, 10, -4 }, { -6084, 10, -4 }, { 10031, 10, -4 }, { 10917, 10, -4 }, { 2816, 10, -3 }, { -3018, 10, -4 }, { 23948, 10, -4 }, { -15252, 10, -4 }, { 18604, 10, -4 }, { -8768, 10, -4 }, { 12675, 10, -4 }, { -996, 10, -4 }, { -2654, 10, -3 }, { 12097, 10, -4 }, { 21969, 10, -4 }, { -6475, 10, -4 }, { 298, 10, -3 }, { 9098, 10, -4 }, { 379, 10, -2 }, { -21143, 10, -4 }, { 29772, 10, -4 }, { 29322, 10, -4 }, { 18737, 10, -4 }, { -5567, 10, -4 }, { -17137, 10, -4 }, { -22414, 10, -4 }, { -3745, 10, -3 }, { -23624, 10, -4 } }, z { { -8886, 10, -4 }, { 1156, 10, -4 }, { 3704, 10, -4 }, { -2129, 10, -4 }, { -3038, 10, -4 }, { -5802, 10, -4 }, { -7591, 10, -4 }, { 1193, 10, -3 }, { -4638, 10, -4 }, { 478, 10, -3 }, { -2724, 10, -4 }, { 14448, 10, -4 }, { -3492, 10, -4 }, { -5543, 10, -4 }, { -1042, 10, -4 }, { -4098, 10, -4 }, { -1754, 10, -4 }, { 1472, 10, -3 }, { -8635, 10, -4 }, { -15848, 10, -4 }, { -18542, 10, -4 }, { 18396, 10, -4 }, { 1375, 10, -3 }, { 4678, 10, -4 }, { -1491, 10, -4 }, { 23137, 10, -4 }, { -7292, 10, -4 }, { -4735, 10, -4 }, { -552, 10, -4 }, { -6307, 10, -4 }, { 20156, 10, -4 }, { 14826, 10, -4 }, { 19655, 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 "0009F67000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 625481, 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 { 45955, 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 { "108231 29 17835247014167564560", "10967382 1 18194402427319806638", "11680611 10 18266178340280557318", "12202030 40 15575577733943424976", "12251169 10 18195531385369918992", "12423570 1 8424476114061721669", "13032168 30 18339368586109161280", "13140716 1 18339362946352806427", "13172582 1 17834959663849750696", "13538477 17 18341337695132962612", "14178342 30 18338790127213593400", "14617773 55 18272084963926287293", "14787075 74 17692247860675210292", "15001771 113 18410575097669514573", "15309172 13 17547294402151512208", "15375462 189 18339930432303375675", "15420108 30 16327366361415039505", "15442244 35 18194965145508666990", "15490181 8 17841438029173234045", "15906896 17 17845090662936350901", "16945 1 18268154149732915700", "18981168 100 14979661213628343184", "200 152 18341324595424395551", "20510252 161 18270403935492016040", "21069387 34 15647595814430091536", "21501502 16 18339927009050819422", "22112679 90 17987535838820220633", "22445834 79 18264216828711303416", "23184049 29 18338794503426474174", "2334 1 18411703213673805135", "23388829 49 18340211889652064573", "23419403 2 15814996446436280932", "23566358 27 18264795202187625518", "2748010 2 18341890861050650636", "3312278 4 18337955709066410167", "34934 24 18200024200170898671", "352729 6 18054791680922398437", "353137 74 18338233872676128516", "394222 165 17170946239710100664", "427121 178 16123921753764173657", "568465 68 17685505637940481355", "6992083 37 17904761081465363130", "7097593 13 18048035173348222978", "74978 22 18194683661904760860", "81228 2 18341900640986225105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34784, 10, -2 }, { 501, 10, -2 }, { 325, 10, -2 }, { 11, 10, -1 }, { 99, 10, -2 }, { 35, 10, -2 }, { -37, 10, -2 }, { 182, 10, -2 }, { 14, 10, -2 }, { -45, 10, -2 }, { -89, 10, -2 }, { -25, 10, -2 }, { -2, 10, -2 }, { -152, 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 { 761181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1879, 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 "2010.05.05" }, value ivec { 1, 5, 4, 7, 8, 9, 3, 6, 2, 12, 11, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.65", "10 -0.29", "11 0.1", "12 -0.29", "13 0.66", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.28", "2 -0.36", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 -0.87", "6 0.28", "7 0.43", "8 0.14", "9 -0.14" } }, { 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 { 26, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 1 3 13 anion", "5 5 6 8 10 12 rings", "6 4 5 6 7 9 11 rings", "6 9 11 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }