PC-Compounds ::= { { id { id cid 5281081 }, 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, 35, 36, 37 }, element { o, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 11, 20, 36, 21, 37, 7, 7, 9, 10, 11, 19, 22, 12, 23, 24, 13, 25, 26, 15, 27, 28, 29, 30, 31, 32, 16, 17, 18, 16, 22, 33, 19, 34, 20, 35, 21, 21 }, order { double, single, single, single, single, single, double, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single } }, stereo { planar { left 15, ltop 11, lbottom 22, right 16, rtop 33, rbottom 14, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 35447, 10, -4 }, { -35683, 10, -4 }, { -48659, 10, -4 }, { -27495, 10, -4 }, { -46739, 10, -4 }, { 37802, 10, -4 }, { -34371, 10, -4 }, { 10221, 10, -4 }, { 51918, 10, -4 }, { 32321, 10, -4 }, { 30693, 10, -4 }, { 60728, 10, -4 }, { 26673, 10, -4 }, { -7829, 10, -4 }, { 16297, 10, -4 }, { 6674, 10, -4 }, { -14163, 10, -4 }, { -14943, 10, -4 }, { -27924, 10, -4 }, { -28703, 10, -4 }, { -35193, 10, -4 }, { 12926, 10, -4 }, { 53749, 10, -4 }, { 54454, 10, -4 }, { 24436, 10, -4 }, { 40177, 10, -4 }, { 58425, 10, -4 }, { 59363, 10, -4 }, { 71272, 10, -4 }, { 18695, 10, -4 }, { 34437, 10, -4 }, { 22568, 10, -4 }, { 9452, 10, -4 }, { -8258, 10, -4 }, { -9943, 10, -4 }, { -45027, 10, -4 }, { -51459, 10, -4 } }, y { { -18498, 10, -4 }, { -286, 10, -2 }, { -4871, 10, -4 }, { 29856, 10, -4 }, { 19434, 10, -4 }, { 4415, 10, -4 }, { 19379, 10, -4 }, { -10688, 10, -4 }, { 445, 10, -3 }, { 17392, 10, -4 }, { -7591, 10, -4 }, { 2001, 10, -4 }, { 24857, 10, -4 }, { -515, 10, -3 }, { -7074, 10, -4 }, { -53, 10, -2 }, { 6879, 10, -4 }, { -17047, 10, -4 }, { 7014, 10, -4 }, { -16911, 10, -4 }, { -4881, 10, -4 }, { -9068, 10, -4 }, { -3445, 10, -4 }, { 13971, 10, -4 }, { 16024, 10, -4 }, { 23316, 10, -4 }, { -7624, 10, -4 }, { 9789, 10, -4 }, { 1924, 10, -4 }, { 19277, 10, -4 }, { 2681, 10, -3 }, { 34492, 10, -4 }, { -4035, 10, -4 }, { 1601, 10, -3 }, { -26458, 10, -4 }, { -26736, 10, -4 }, { -13637, 10, -4 } }, z { { 5892, 10, -4 }, { 4393, 10, -4 }, { -1106, 10, -4 }, { -2512, 10, -4 }, { -4224, 10, -4 }, { 2299, 10, -4 }, { -2175, 10, -4 }, { -26033, 10, -4 }, { 5897, 10, -4 }, { -1621, 10, -4 }, { 2682, 10, -4 }, { -6179, 10, -4 }, { 10287, 10, -4 }, { 5658, 10, -4 }, { -1168, 10, -4 }, { 8065, 10, -4 }, { 2907, 10, -4 }, { 6176, 10, -4 }, { 621, 10, -4 }, { 3889, 10, -4 }, { 1113, 10, -4 }, { -14865, 10, -4 }, { 13275, 10, -4 }, { 10684, 10, -4 }, { -9071, 10, -4 }, { -6444, 10, -4 }, { -10867, 10, -4 }, { -13751, 10, -4 }, { -3248, 10, -4 }, { 15248, 10, -4 }, { 17758, 10, -4 }, { 7107, 10, -4 }, { 18512, 10, -4 }, { 259, 10, -3 }, { 834, 10, -3 }, { 626, 10, -3 }, { -4202, 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 "0050953900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63202, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40683, 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 18115591581641066818", "10608611 8 18411134748998368969", "10646746 165 18407760343807712320", "11595378 159 17095791140453146816", "12107183 9 17756414977104505402", "12166972 35 17023466485733414607", "12236239 1 17313100856297205555", "12403259 118 18340757247909948064", "12403259 415 18201999979996322840", "12507557 5 18343584070708811136", "12596602 18 15864361275823446176", "12633257 1 18041267803970502176", "13583140 156 18341611538021476982", "13911987 19 17060338573879839360", "14251764 38 18410576188512658237", "14289901 80 18261674869407377498", "14341114 176 18409453570266031240", "17492 89 18408604768570052994", "17980427 23 17967540098486862398", "20645477 56 18335704910391587449", "20645477 70 17274549715586010582", "21033648 29 17604132758022580925", "21709351 56 18272649082290193892", "23227448 37 18410571790866521597", "23402539 116 18336822091172239671", "23557571 272 18412834594138304317", "23559900 14 18341046299240942210", "3472631 163 18336263445045158957", "351380 180 18411979191371997096", "3545911 37 18411140229634913072", "4214541 1 18408321077315370504", "474 4 17313108578880245736", "5104073 3 18335136453862832162", "9709674 26 18341616979818998071" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40846, 10, -2 }, { 1092, 10, -2 }, { 26, 10, -1 }, { 116, 10, -2 }, { 53, 10, -1 }, { 112, 10, -2 }, { -72, 10, -2 }, { 199, 10, -2 }, { -2, 10, -2 }, { -212, 10, -2 }, { 19, 10, -2 }, { 63, 10, -2 }, { -35, 10, -2 }, { 102, 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 { 850423, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2306, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 20, 18, 11, 6, 23, 3, 15, 22, 14, 8, 19, 7, 12, 24, 9, 5, 4, 16, 13, 2, 21, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 0.3", "11 0.62", "14 0.03", "15 0.08", "16 -0.18", "17 -0.15", "18 -0.15", "19 0.13", "2 -0.53", "20 0.08", "21 0.08", "22 0.49", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.52", "5 -0.52", "6 -0.66", "7 0.91", "8 -0.56", "9 0.3" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 8 acceptor", "6 14 17 18 19 20 21 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 13 } } }