PC-Compounds ::= { { id { id cid 146222 }, 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, 38, 39, 40, 41, 42, 43 }, element { n, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 6, 7, 8, 8, 11, 12, 9, 10, 33, 5, 8, 12, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 13, 17, 15, 14, 18, 16, 34, 35, 16, 19, 20, 21, 36, 22, 37, 23, 38, 24, 39, 22, 40, 41, 24, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -24381, 10, -4 }, { -732, 10, -4 }, { -51538, 10, -4 }, { -6568, 10, -4 }, { 7071, 10, -4 }, { -34006, 10, -4 }, { -30292, 10, -4 }, { -11083, 10, -4 }, { -4518, 10, -3 }, { -41679, 10, -4 }, { -1931, 10, -4 }, { 10726, 10, -4 }, { 7928, 10, -4 }, { 19553, 10, -4 }, { 24611, 10, -4 }, { 28966, 10, -4 }, { -13281, 10, -4 }, { 6365, 10, -4 }, { 33889, 10, -4 }, { 42381, 10, -4 }, { -14646, 10, -4 }, { -4796, 10, -4 }, { 47191, 10, -4 }, { 5143, 10, -3 }, { -29035, 10, -4 }, { -3812, 10, -3 }, { -34044, 10, -4 }, { -22812, 10, -4 }, { -52754, 10, -4 }, { -41471, 10, -4 }, { -37927, 10, -4 }, { -4668, 10, -3 }, { -55571, 10, -4 }, { 2508, 10, -3 }, { 15764, 10, -4 }, { -20617, 10, -4 }, { 13813, 10, -4 }, { 3083, 10, -3 }, { 45892, 10, -4 }, { -23268, 10, -4 }, { -5817, 10, -4 }, { 54209, 10, -4 }, { 61773, 10, -4 } }, y { { 10715, 10, -4 }, { 5216, 10, -4 }, { 1938, 10, -4 }, { 26463, 10, -4 }, { 25719, 10, -4 }, { 16547, 10, -4 }, { 5165, 10, -4 }, { 14266, 10, -4 }, { 6563, 10, -4 }, { -4415, 10, -4 }, { -8862, 10, -4 }, { 13055, 10, -4 }, { -1763, 10, -3 }, { -12994, 10, -4 }, { 858, 10, -3 }, { -3863, 10, -4 }, { -14061, 10, -4 }, { -31449, 10, -4 }, { 17053, 10, -4 }, { -7672, 10, -4 }, { -27808, 10, -4 }, { -36493, 10, -4 }, { 13176, 10, -4 }, { 792, 10, -4 }, { 19197, 10, -4 }, { 25788, 10, -4 }, { 13389, 10, -4 }, { -201, 10, -4 }, { 11388, 10, -4 }, { -2011, 10, -4 }, { -13544, 10, -4 }, { -7591, 10, -4 }, { 9959, 10, -4 }, { -21672, 10, -4 }, { -7937, 10, -4 }, { -7872, 10, -4 }, { -3846, 10, -3 }, { 26773, 10, -4 }, { -17281, 10, -4 }, { -31689, 10, -4 }, { -47189, 10, -4 }, { 19826, 10, -4 }, { -2263, 10, -4 } }, z { { 1149, 10, -4 }, { 482, 10, -4 }, { 1093, 10, -4 }, { 2131, 10, -4 }, { 2675, 10, -4 }, { -8279, 10, -4 }, { 13366, 10, -4 }, { 594, 10, -4 }, { -11246, 10, -4 }, { 9835, 10, -4 }, { -979, 10, -4 }, { 1514, 10, -4 }, { 3921, 10, -4 }, { 1232, 10, -3 }, { 17, 10, -3 }, { 4983, 10, -4 }, { -7438, 10, -4 }, { 1782, 10, -4 }, { -6137, 10, -4 }, { 3252, 10, -4 }, { -9403, 10, -4 }, { -4873, 10, -4 }, { -7789, 10, -4 }, { -3122, 10, -4 }, { -17691, 10, -4 }, { -4027, 10, -4 }, { 19588, 10, -4 }, { 19322, 10, -4 }, { -17524, 10, -4 }, { -16962, 10, -4 }, { 5115, 10, -4 }, { 19053, 10, -4 }, { 5941, 10, -4 }, { 16156, 10, -4 }, { 21305, 10, -4 }, { -12383, 10, -4 }, { 5485, 10, -4 }, { -996, 10, -3 }, { 694, 10, -3 }, { -14748, 10, -4 }, { -6444, 10, -4 }, { -12736, 10, -4 }, { -4388, 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 "00023B2E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844138, 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 { 4066, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10616163 171 18265332811623243977", "10759866 29 18040997323946266074", "10906281 52 18265062336532629553", "10967382 1 18411696556564361794", "1100329 8 18268993253003473601", "12011746 2 18410011027035356663", "12592029 89 18409451349536090691", "12715332 25 18342461473283503132", "12788726 201 18130798836776226760", "12838862 33 18339059554221670880", "12969540 114 18409156727595739805", "13140716 1 18340761666908822536", "13583140 156 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18040719203054345866", "44154327 71 18410571756248333194", "474229 33 18409169904518499938", "58260988 647 16342604767831440542", "6438718 38 17916306215434413710", "7832392 63 18268427013558582690", "81228 2 17833538372982008322", "9709674 26 17974848372346887689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 469, 10, 0 }, { 884, 10, -2 }, { 338, 10, -2 }, { 102, 10, -2 }, { 42, 10, -2 }, { 238, 10, -2 }, { -6, 10, -2 }, { -347, 10, -2 }, { 85, 10, -2 }, { -31, 10, -2 }, { 53, 10, -2 }, { -48, 10, -2 }, { 1, 10, -1 }, { -55, 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 { 104598, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2428, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.82", "10 0.27", "11 -0.02", "12 0.13", "13 -0.14", "14 0.29", "15 0.05", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.9", "33 0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.34", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 24, 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 { "8", "1 3 cation", "1 3 donor", "4 1 2 4 8 cation", "5 2 4 5 8 12 rings", "6 1 3 6 7 9 10 rings", "6 11 13 17 18 21 22 rings", "6 15 16 19 20 23 24 rings", "7 2 11 12 13 14 15 16 rings" } } }, count { heavy-atom 24, 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 } } }