PC-Compounds ::= { { id { id cid 7659329 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 13, 17, 8, 10, 11, 8, 9, 10, 10, 11, 22, 8, 11, 12, 14, 19, 20, 13, 21, 15, 18, 23, 16, 24, 17, 25, 26, 27, 28 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 11, right 12, rtop 21, rbottom 13, 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 }, conformers { { x { { -32756, 10, -4 }, { 1356, 10, -3 }, { 29057, 10, -4 }, { -16032, 10, -4 }, { 21786, 10, -4 }, { 668, 10, -3 }, { -208, 10, -3 }, { 1162, 10, -3 }, { 35428, 10, -4 }, { 19924, 10, -4 }, { -4768, 10, -4 }, { -12478, 10, -4 }, { -26128, 10, -4 }, { 41129, 10, -4 }, { -3501, 10, -3 }, { -47716, 10, -4 }, { -47877, 10, -4 }, { 45658, 10, -4 }, { 41607, 10, -4 }, { 35489, 10, -4 }, { -10879, 10, -4 }, { 5264, 10, -4 }, { 41791, 10, -4 }, { -32706, 10, -4 }, { -56299, 10, -4 }, { -56151, 10, -4 }, { 4978, 10, -3 }, { 45331, 10, -4 } }, y { { -8644, 10, -4 }, { -19245, 10, -4 }, { 2397, 10, -3 }, { 1623, 10, -3 }, { 2107, 10, -4 }, { 19581, 10, -4 }, { -2288, 10, -4 }, { -75, 10, -2 }, { -2561, 10, -4 }, { 15724, 10, -4 }, { 1183, 10, -3 }, { -10695, 10, -4 }, { -6977, 10, -4 }, { -7421, 10, -4 }, { -2047, 10, -4 }, { 471, 10, -4 }, { -2677, 10, -4 }, { -1986, 10, -3 }, { 567, 10, -3 }, { -10402, 10, -4 }, { -21132, 10, -4 }, { 29368, 10, -4 }, { -345, 10, -4 }, { -269, 10, -4 }, { 4397, 10, -4 }, { -1757, 10, -4 }, { -22771, 10, -4 }, { -2731, 10, -3 } }, z { { -14197, 10, -4 }, { 8119, 10, -4 }, { -534, 10, -4 }, { -3122, 10, -4 }, { 3571, 10, -4 }, { -1734, 10, -4 }, { 2523, 10, -4 }, { 5022, 10, -4 }, { 584, 10, -3 }, { 379, 10, -4 }, { -1028, 10, -4 }, { 353, 10, -3 }, { 1402, 10, -4 }, { -7069, 10, -4 }, { 10529, 10, -4 }, { 4593, 10, -4 }, { -8816, 10, -4 }, { -9007, 10, -4 }, { 9594, 10, -4 }, { 13499, 10, -4 }, { 6129, 10, -4 }, { -4086, 10, -4 }, { -15299, 10, -4 }, { 2096, 10, -3 }, { 9888, 10, -4 }, { -1571, 10, -3 }, { -18607, 10, -4 }, { -1134, 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 "0074DF4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 420248, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 17385723608460777771", "10906281 52 18264215867313985888", "11471102 20 18334851757745128953", "11578080 2 17701508823873147009", "12236239 1 18060701706714846851", "12553582 1 18336540530101140770", "12670546 56 17131832045074128115", "13140716 1 18190174770767230642", "13221675 6 18408322185406565227", "13533116 47 17988359373124195035", "13583140 156 14763774218285266723", "13862211 1 18336260159284531026", "14115302 16 17822021924984210999", "14911166 2 18333171665333886962", "15196674 1 18336546122591203961", "15536298 74 18340767130165485360", "15848700 24 18413106148051791086", "15848702 151 18059861631674235678", "16945 1 18333722524732596835", "17357779 13 18261384525217614725", "1813 80 18200325324860255054", "18186145 218 18040711506557165515", "19026448 5 17346321539447374561", "19141452 34 17989205940863544199", "19422 9 18059856215999855271", "19784866 140 18188214178500513962", "200 152 18202278104766355057", "20612939 158 18408888468228305980", "20645477 70 18410006675806367486", "20871999 31 18189065213627362076", "21267235 1 18410864256817529947", "22182313 1 18189035582390128308", "23402539 116 18343298128623246918", "23493267 7 16515682238965284561", "23559900 14 18338238284235490220", "2748010 2 17972604552308294498", "2871803 45 18260827068643318066", "29717793 49 18060132150906422429", "3060560 45 18412258433040184102", "3286 77 17131826581828163722", "5104073 3 18336827606163105401", "573450 72 16845856784862446707", "633830 44 18261107504364530727", "7364860 26 18342459300637011688", "9709674 26 18264489657908401635", "9971528 1 18273210898514550336", "9981440 41 17119992774481292609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34671, 10, -2 }, { 937, 10, -2 }, { 197, 10, -2 }, { 102, 10, -2 }, { 162, 10, -2 }, { 7, 10, -1 }, { 13, 10, -2 }, { -307, 10, -2 }, { 167, 10, -2 }, { -211, 10, -2 }, { 26, 10, -2 }, { 52, 10, -2 }, { -31, 10, -2 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 729636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1954, 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, 8, 5, 3, 6, 7, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.08", "10 0.69", "11 0.62", "12 -0.11", "13 -0.01", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.11", "18 -0.3", "2 -0.57", "21 0.15", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 13 15 16 17 rings", "6 5 6 7 8 10 11 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 } } }