PC-Compounds ::= { { id { id cid 5394245 }, 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, 34 }, element { o, o, o, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 18, 22, 9, 10, 13, 7, 9, 10, 10, 13, 25, 11, 12, 9, 13, 15, 16, 23, 17, 24, 16, 17, 19, 18, 26, 27, 28, 20, 29, 30, 31, 21, 32, 22, 33, 34 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 15, rtop 18, rbottom 26, parity same, 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, 34 }, conformers { { x { { 33843, 10, -4 }, { 6656, 10, -4 }, { -19544, 10, -4 }, { 25764, 10, -4 }, { -7276, 10, -4 }, { 2967, 10, -4 }, { -19281, 10, -4 }, { 17032, 10, -4 }, { 515, 10, -3 }, { -8847, 10, -4 }, { -18832, 10, -4 }, { -31061, 10, -4 }, { 1602, 10, -3 }, { -42272, 10, -4 }, { 29251, 10, -4 }, { -30383, 10, -4 }, { -42612, 10, -4 }, { 32163, 10, -4 }, { -54626, 10, -4 }, { 3338, 10, -3 }, { 36167, 10, -4 }, { 36344, 10, -4 }, { -10137, 10, -4 }, { -31744, 10, -4 }, { 1822, 10, -4 }, { 38113, 10, -4 }, { -30042, 10, -4 }, { -51769, 10, -4 }, { -63604, 10, -4 }, { -55234, 10, -4 }, { -54717, 10, -4 }, { 32458, 10, -4 }, { 37834, 10, -4 }, { 38006, 10, -4 } }, y { { 14982, 10, -4 }, { 966, 10, -3 }, { -29026, 10, -4 }, { -33478, 10, -4 }, { -9056, 10, -4 }, { -30553, 10, -4 }, { -934, 10, -4 }, { -11296, 10, -4 }, { -2378, 10, -4 }, { -23145, 10, -4 }, { 11939, 10, -4 }, { -6139, 10, -4 }, { -26023, 10, -4 }, { 1463, 10, -3 }, { -5783, 10, -4 }, { 19759, 10, -4 }, { 168, 10, -3 }, { 8632, 10, -4 }, { 22986, 10, -4 }, { 1641, 10, -3 }, { 29265, 10, -4 }, { 27869, 10, -4 }, { 16152, 10, -4 }, { -15756, 10, -4 }, { -40647, 10, -4 }, { -12053, 10, -4 }, { 29773, 10, -4 }, { -2343, 10, -4 }, { 16768, 10, -4 }, { 28786, 10, -4 }, { 29906, 10, -4 }, { 13612, 10, -4 }, { 38404, 10, -4 }, { 34711, 10, -4 } }, z { { 11237, 10, -4 }, { 3042, 10, -4 }, { -2821, 10, -4 }, { -468, 10, -4 }, { -46, 10, -4 }, { -328, 10, -4 }, { -36, 10, -4 }, { 25, 10, -4 }, { 955, 10, -4 }, { -962, 10, -4 }, { -5213, 10, -4 }, { 5147, 10, -4 }, { -24, 10, -3 }, { -21, 10, -4 }, { -456, 10, -4 }, { -5203, 10, -4 }, { 5155, 10, -4 }, { -321, 10, -4 }, { -17, 10, -4 }, { -11187, 10, -4 }, { -5962, 10, -4 }, { 772, 10, -3 }, { -10136, 10, -4 }, { 10106, 10, -4 }, { -702, 10, -4 }, { -1079, 10, -4 }, { -9413, 10, -4 }, { 941, 10, -3 }, { -86, 10, -3 }, { 9245, 10, -4 }, { -8506, 10, -4 }, { -21586, 10, -4 }, { -11478, 10, -4 }, { 15913, 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 "00524F4500000001" }, { 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 { 825347, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18335712623952878612", "10411042 1 17546165203631502831", "10493431 412 18338519767127090633", "10498660 4 18265892647398048876", "10608611 8 18263081007619781125", "10670039 82 18046075014925704796", "10871710 139 17906456876119108807", "10967382 1 18410856520985090422", "1100329 8 18338514136699532266", "11370993 70 18410569621528352208", "12107183 9 18264470924163442568", "12173636 292 18267018556010779852", "12390115 104 18125177158129338248", "12403259 226 17828482466546525327", "12403259 327 16081092601222758536", "12730499 353 18410584967905255121", "12788726 201 17614285893527807652", "13140716 1 18409160035190238002", "13583140 156 16806423877894187769", "138480 1 18050286960097605982", "13878862 14 18118667835003826789", "13955234 65 18338237042446499891", "13965767 371 18187910807928227656", "14123255 52 18411418444536487885", "14178342 30 18191579955312245498", "14251764 75 18339938111304968345", "14466204 15 17758952628086858354", "14468879 13 18260837037399666809", "14790565 3 18049452727341255685", "14848178 96 18412545396900677001", "15342168 16 18408605859855171365", "17134986 127 18410860971061793710", "17980427 23 17984105272521650906", "1798214 55 18411419544116999244", "18186145 218 18129676304049449160", "18681886 176 18053654789941544611", "18785283 64 18335986346265264499", "19427546 62 18337673002199041319", "20510252 161 17982457293253080274", "21860390 5 17984703307519094958", "23227448 37 18268711782537949701", "23366157 5 18187362104186219954", "23558518 356 18189051061135816754", "23559900 14 18266737987325149787", "283562 15 17978784937196345107", "335352 9 18339080394009445022", "350125 39 18336831870770464164", "469060 322 17831879201731330403", "474 4 18410575050509406761", "49207404 50 18260841405307423481", "495365 180 18341602677466801321", "5048184 11 18338238270612266068", "5104073 3 18262524689465156809", "5939293 188 18122057603028262434", "633830 44 18272652299331644021", "7064713 232 18263921201786165252", "7364860 26 18339360739135345918", "7808743 9 17976261554201155988", "84936 182 18272368633520880608", "9709674 26 18335707092119390531", "9981440 41 18265607861265421090", "9999458 23 18190464861459074631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41931, 10, -2 }, { 9, 10, 0 }, { 405, 10, -2 }, { 8, 10, -1 }, { 625, 10, -2 }, { 181, 10, -2 }, { 1, 10, -2 }, { -833, 10, -2 }, { 41, 10, -2 }, { -239, 10, -2 }, { -24, 10, -2 }, { -36, 10, -2 }, { -34, 10, -2 }, { 27, 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 { 928554, 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 { 2237, 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, 3, 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 { "31", "1 -0.28", "10 0.69", "11 -0.15", "12 -0.15", "13 0.62", "14 -0.14", "15 -0.11", "16 -0.15", "17 -0.15", "18 0.09", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "8 0.03", "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 { 24, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 18 20 21 22 rings", "6 5 6 8 9 10 13 rings", "6 7 11 12 14 16 17 rings" } } }, count { heavy-atom 22, 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 } } }