PC-Compound ::= { id { id cid 67524 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 2, 3, 15, 16, 4, 17, 18, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 9079, 10, -4 }, { -2014, 10, -4 }, { 23153, 10, -4 }, { -15943, 10, -4 }, { 26557, 10, -4 }, { -27019, 10, -4 }, { 26236, 10, -4 }, { -3293, 10, -3 }, { 27068, 10, -4 }, { -23214, 10, -4 }, { 13943, 10, -4 }, { -18459, 10, -4 }, { 3616, 10, -4 }, { -10074, 10, -4 }, { 7351, 10, -4 }, { 8608, 10, -4 }, { -978, 10, -4 }, { -944, 10, -4 }, { 24286, 10, -4 }, { 30517, 10, -4 }, { -16572, 10, -4 }, { -17495, 10, -4 }, { 19862, 10, -4 }, { 36637, 10, -4 }, { -35236, 10, -4 }, { -23597, 10, -4 }, { 34822, 10, -4 }, { 17299, 10, -4 }, { -37241, 10, -4 }, { -41318, 10, -4 }, { 35007, 10, -4 }, { 30038, 10, -4 }, { -14716, 10, -4 }, { -28394, 10, -4 }, { 9808, 10, -4 }, { 16188, 10, -4 }, { -2726, 10, -3 }, { -12859, 10, -4 }, { 7385, 10, -4 }, { 2581, 10, -4 }, { -15786, 10, -4 }, { -8687, 10, -4 } }, y { { 24953, 10, -4 }, { 18954, 10, -4 }, { 23005, 10, -4 }, { 22586, 10, -4 }, { 8805, 10, -4 }, { 14798, 10, -4 }, { -162, 10, -3 }, { 3271, 10, -4 }, { -15974, 10, -4 }, { -7895, 10, -4 }, { -21039, 10, -4 }, { -16339, 10, -4 }, { -25042, 10, -4 }, { -28463, 10, -4 }, { 35712, 10, -4 }, { 20574, 10, -4 }, { 22477, 10, -4 }, { 8083, 10, -4 }, { 2972, 10, -3 }, { 26277, 10, -4 }, { 21049, 10, -4 }, { 33314, 10, -4 }, { 5998, 10, -4 }, { 8924, 10, -4 }, { 2178, 10, -3 }, { 1119, 10, -3 }, { 171, 10, -4 }, { -499, 10, -4 }, { 7442, 10, -4 }, { -1067, 10, -4 }, { -16527, 10, -4 }, { -2268, 10, -3 }, { -3653, 10, -4 }, { -1448, 10, -3 }, { -13573, 10, -4 }, { -29885, 10, -4 }, { -20077, 10, -4 }, { -10206, 10, -4 }, { -33938, 10, -4 }, { -17285, 10, -4 }, { -34213, 10, -4 }, { -35079, 10, -4 } }, z { { -5101, 10, -4 }, { 3563, 10, -4 }, { 705, 10, -4 }, { -1622, 10, -4 }, { 5345, 10, -4 }, { 5608, 10, -4 }, { -5881, 10, -4 }, { -2605, 10, -4 }, { -519, 10, -4 }, { -6535, 10, -4 }, { 5638, 10, -4 }, { 534, 10, -3 }, { -4965, 10, -4 }, { 1028, 10, -4 }, { -6365, 10, -4 }, { -15142, 10, -4 }, { 13897, 10, -4 }, { 3739, 10, -4 }, { 9312, 10, -4 }, { -6736, 10, -4 }, { -12457, 10, -4 }, { 89, 10, -4 }, { 13534, 10, -4 }, { 9689, 10, -4 }, { 7672, 10, -4 }, { 15374, 10, -4 }, { -12472, 10, -4 }, { -12076, 10, -4 }, { -11797, 10, -4 }, { 2981, 10, -4 }, { 7028, 10, -4 }, { -8674, 10, -4 }, { -11961, 10, -4 }, { -13625, 10, -4 }, { 12469, 10, -4 }, { 11731, 10, -4 }, { 10721, 10, -4 }, { 12459, 10, -4 }, { -10175, 10, -4 }, { -12594, 10, -4 }, { -6368, 10, -4 }, { 9667, 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 "000107C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 89879, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18410574028159282797", "13618510 140 18193554690885382916", "1420 336 18410855434395541186", "14251705 54 17904205076278965115", "14251711 518 18268139873166697711", "14251745 187 18341889744675528368", "21249577 28 18193557761787090346", "2334 1 17833551571400677877", "2748010 2 18266464389128347894", "2897 32 18410575050314078517", "44154327 71 17690851059958889481", "59345606 82 18410856533875384027", "5939293 188 18267862770466388930", "66348 1 18410575071836296750", "8199 65 18193558869946564556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28811, 10, -2 }, { 491, 10, -2 }, { 404, 10, -2 }, { 81, 10, -2 }, { 48, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 }, { -77, 10, -2 }, { -3, 10, -2 }, { -41, 10, -2 }, { 2, 10, -2 }, { 2, 10, -2 }, { 3, 10, -2 }, { -8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 531522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1796, 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, 5, 6, 12, 11, 14, 15, 4, 13, 7, 16, 10, 8, 2, 9, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "0" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 28, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "0" } } }, count { heavy-atom 14, 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 } }