PC-Compounds ::= { { id { id cid 2660578 }, 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 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 8, 9, 10, 8, 10, 13, 9, 10, 14, 8, 9, 11, 12, 20, 15, 16, 21, 22, 23, 24, 25, 26, 17, 18, 27, 19, 28, 19, 29, 30 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -19882, 10, -4 }, { 17192, 10, -4 }, { -5274, 10, -4 }, { 41234, 10, -4 }, { 29377, 10, -4 }, { 17988, 10, -4 }, { 5228, 10, -4 }, { 17613, 10, -4 }, { 5203, 10, -4 }, { 30328, 10, -4 }, { -6569, 10, -4 }, { -19778, 10, -4 }, { 42081, 10, -4 }, { 18624, 10, -4 }, { -26718, 10, -4 }, { -25126, 10, -4 }, { -3922, 10, -3 }, { -37628, 10, -4 }, { -44675, 10, -4 }, { -7091, 10, -4 }, { 47653, 10, -4 }, { 40754, 10, -4 }, { 47921, 10, -4 }, { 8979, 10, -4 }, { 2601, 10, -3 }, { 21889, 10, -4 }, { -19767, 10, -4 }, { -44868, 10, -4 }, { -41876, 10, -4 }, { -54408, 10, -4 } }, y { { -8406, 10, -4 }, { -26489, 10, -4 }, { 15084, 10, -4 }, { 13186, 10, -4 }, { -6689, 10, -4 }, { 14297, 10, -4 }, { -6114, 10, -4 }, { -14242, 10, -4 }, { 8637, 10, -4 }, { 7398, 10, -4 }, { -12432, 10, -4 }, { -5976, 10, -4 }, { -13895, 10, -4 }, { 28787, 10, -4 }, { -358, 10, -3 }, { -231, 10, -3 }, { 2586, 10, -4 }, { 3855, 10, -4 }, { 6303, 10, -4 }, { -23252, 10, -4 }, { -11645, 10, -4 }, { -24707, 10, -4 }, { -10329, 10, -4 }, { 33069, 10, -4 }, { 31248, 10, -4 }, { 33212, 10, -4 }, { -4147, 10, -4 }, { 458, 10, -3 }, { 6751, 10, -4 }, { 11104, 10, -4 } }, z { { -2627, 10, -3 }, { 2995, 10, -4 }, { 352, 10, -4 }, { -929, 10, -4 }, { 964, 10, -4 }, { -734, 10, -4 }, { 1682, 10, -4 }, { 1957, 10, -4 }, { 369, 10, -4 }, { -318, 10, -4 }, { 267, 10, -3 }, { 2573, 10, -4 }, { 1292, 10, -4 }, { -249, 10, -3 }, { -9211, 10, -4 }, { 14862, 10, -4 }, { -8709, 10, -4 }, { 15366, 10, -4 }, { 3579, 10, -4 }, { 3677, 10, -4 }, { -7861, 10, -4 }, { 2117, 10, -4 }, { 9839, 10, -4 }, { -5326, 10, -4 }, { -10185, 10, -4 }, { 6974, 10, -4 }, { 24143, 10, -4 }, { -1778, 10, -3 }, { 24932, 10, -4 }, { 3971, 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 "002898E200000002" }, { 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 { 532429, 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 { 30447, 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 { "10062212 137 18060131068058036695", "10967382 1 18409168809707858954", "11471102 20 18408322185480216704", "11640471 11 17917717932698324697", "12236239 1 17989487412114538259", "12553582 1 18337668595183281298", "13140716 1 18264489658024154250", "13538477 17 17417802980844708847", "13581323 91 14562529578793397659", "14790565 3 18119261794573827420", "15219456 202 18040155127908858467", "15653759 3 16950001443681275529", "16752209 62 16845277376789559239", "16945 1 18408885139755037610", "17844478 74 17530966873754342949", "1813 80 17913218555098348206", "18186145 218 18410862087537051670", "18219364 16 18113612430297905007", "19049666 15 17387119880595375203", "200 152 18272927198333375595", "20645476 183 17989201573424980431", "20645477 70 18335978697002616646", "21486144 27 18113614625194998335", "21639500 275 18337380647194450756", "23175994 123 18187933807082062663", "23402539 116 18271800238281890814", "23559900 14 16226324790228268722", "23598291 2 18131343099036396783", "25 1 18334292093219974098", "2748010 2 18047197633239765970", "34934 24 18273495688710459504", "350125 39 17975706300195411971", "474 4 18339078301721996720", "5104073 3 18409450310074806523", "6049 1 17385439938275704933", "633830 44 18270126837049914148", "74978 22 18340206400768080827", "77492 1 17917990564458770059", "8272917 22 18341057294341155079", "84936 182 17914892277814679432", "90525 40 17703792561042039287", "9981440 41 17193452224459371800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36938, 10, -2 }, { 78, 10, -1 }, { 212, 10, -2 }, { 146, 10, -2 }, { 17, 10, -2 }, { 56, 10, -2 }, { -78, 10, -2 }, { 71, 10, -2 }, { 67, 10, -2 }, { 228, 10, -2 }, { -17, 10, -2 }, { -19, 10, -1 }, { -42, 10, -2 }, { -99, 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 { 780832, 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 { 2121, 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 { 2, 1 } } } } }, 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 { "24", "1 -0.11", "10 0.69", "11 -0.18", "12 0.03", "13 0.3", "14 0.3", "15 0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.03", "8 0.62", "9 0.62" } }, { 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 { 14, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 12 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 1 } } }