PC-Compounds ::= { { id { id cid 69550 }, 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 }, element { o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 12, 17, 27, 17, 9, 13, 14, 10, 12, 15, 11, 12, 16, 10, 14, 10, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -526, 10, -3 }, { 38054, 10, -4 }, { -45092, 10, -4 }, { -2988, 10, -3 }, { -13167, 10, -4 }, { 21102, 10, -4 }, { 16515, 10, -4 }, { 1281, 10, -4 }, { -1032, 10, -4 }, { 7623, 10, -4 }, { 266, 10, -3 }, { 26151, 10, -4 }, { -25741, 10, -4 }, { -11264, 10, -4 }, { 29934, 10, -4 }, { 21515, 10, -4 }, { -33398, 10, -4 }, { -23863, 10, -4 }, { -3171, 10, -3 }, { -1933, 10, -3 }, { 29805, 10, -4 }, { 40211, 10, -4 }, { 26346, 10, -4 }, { 13716, 10, -4 }, { 2596, 10, -3 }, { 29375, 10, -4 }, { -50322, 10, -4 } }, y { { -21576, 10, -4 }, { -6066, 10, -4 }, { -8591, 10, -4 }, { -43, 10, -4 }, { 7272, 10, -4 }, { 9652, 10, -4 }, { -14049, 10, -4 }, { 23869, 10, -4 }, { 1383, 10, -4 }, { 11756, 10, -4 }, { -124, 10, -2 }, { -3587, 10, -4 }, { 744, 10, -4 }, { 20813, 10, -4 }, { 2103, 10, -3 }, { -27752, 10, -4 }, { -2454, 10, -4 }, { -8342, 10, -4 }, { 7591, 10, -4 }, { 2791, 10, -3 }, { 27435, 10, -4 }, { 17825, 10, -4 }, { 26661, 10, -4 }, { -3517, 10, -3 }, { -29571, 10, -4 }, { -28811, 10, -4 }, { -10822, 10, -4 } }, z { { -5093, 10, -4 }, { 4119, 10, -4 }, { 127, 10, -3 }, { 15875, 10, -4 }, { -5366, 10, -4 }, { 1481, 10, -4 }, { -473, 10, -4 }, { -1788, 10, -4 }, { -3247, 10, -4 }, { -1082, 10, -4 }, { -3129, 10, -4 }, { 1882, 10, -4 }, { -8122, 10, -4 }, { -4387, 10, -4 }, { 3725, 10, -4 }, { -9, 10, -3 }, { 4424, 10, -4 }, { -13887, 10, -4 }, { -14252, 10, -4 }, { -5638, 10, -4 }, { -5148, 10, -4 }, { 561, 10, -3 }, { 12395, 10, -4 }, { -1946, 10, -4 }, { 9748, 10, -4 }, { -7634, 10, -4 }, { 9265, 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 "00010FAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 25122, 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 { 40769, 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 { "10219947 1 18410014376972911857", "10493431 412 18052536870110181728", "10967382 1 18338792420346009284", "10980938 120 18409731806494496224", "11132069 177 18270950328024309562", "11471102 22 18409456860000003019", "11578080 2 17127849627471505473", "12032990 46 18409731716553553150", "12382932 28 18339641260265157699", "13140716 1 18267294512339805818", "14251717 144 18411697716574790415", "14790565 3 17758969498798128844", "15219456 202 18333443236316434341", "15309172 13 18339924938655224985", "16945 1 18411972547168314590", "17844478 74 18260831470858306501", "19591789 44 17686914121168410716", "20645477 70 18337095818159518607", "20871998 22 18339368452727765655", "21501502 16 18192999214059161360", "2334 1 18050558844654808006", "23463225 33 18409164424192997244", "23559900 14 18046334237365565734", "2748010 2 17980749442689639862", "33824 294 18336825385575607987", "58807428 26 18195222624903651976", "77492 1 17632855335082435301", "8809292 202 17829894235076114039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30645, 10, -2 }, { 583, 10, -2 }, { 263, 10, -2 }, { 83, 10, -2 }, { 299, 10, -2 }, { 21, 10, -2 }, { 15, 10, -2 }, { 11, 10, -1 }, { 141, 10, -2 }, { -175, 10, -2 }, { -2, 10, -1 }, { 52, 10, -2 }, { -1, 10, -2 }, { 28, 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 { 656958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1703, 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, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.29", "11 0.71", "12 0.69", "13 0.32", "14 0.04", "15 0.3", "16 0.3", "17 0.66", "2 -0.57", "20 0.15", "27 0.5", "3 -0.65", "4 -0.57", "5 0.05", "6 -0.42", "7 -0.42", "8 -0.57", "9 -0.24" } }, { 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 { 2, 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 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "3 5 8 14 cation", "5 5 8 9 10 14 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 } } }