PC-Compounds ::= { { id { id cid 3273008 }, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, s, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 19, 21, 20, 22, 20, 25, 28, 24, 19, 21, 41, 9, 21, 44, 24, 48, 11, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 17, 18, 17, 39, 40, 19, 20, 23, 42, 43, 45, 46, 47, 25, 26, 27, 49, 28, 50, 51 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 21613, 10, -4 }, { -1692, 10, -4 }, { -5109, 10, -4 }, { 6951, 10, -4 }, { -43853, 10, -4 }, { -24109, 10, -4 }, { -3301, 10, -4 }, { -22457, 10, -4 }, { -29486, 10, -4 }, { 40698, 10, -4 }, { 36522, 10, -4 }, { 5368, 10, -3 }, { 35838, 10, -4 }, { 51706, 10, -4 }, { 28032, 10, -4 }, { 47718, 10, -4 }, { 33436, 10, -4 }, { 13986, 10, -4 }, { 9255, 10, -4 }, { 533, 10, -3 }, { -9074, 10, -4 }, { -14433, 10, -4 }, { -25082, 10, -4 }, { -29736, 10, -4 }, { -37653, 10, -4 }, { -40105, 10, -4 }, { -48341, 10, -4 }, { -50334, 10, -4 }, { 32472, 10, -4 }, { 42064, 10, -4 }, { 26749, 10, -4 }, { 43495, 10, -4 }, { 60061, 10, -4 }, { 59315, 10, -4 }, { 31669, 10, -4 }, { 46018, 10, -4 }, { 61327, 10, -4 }, { 44579, 10, -4 }, { 54403, 10, -4 }, { 49413, 10, -4 }, { -10336, 10, -4 }, { -9162, 10, -4 }, { -19053, 10, -4 }, { -27607, 10, -4 }, { -30288, 10, -4 }, { -2058, 10, -3 }, { -32407, 10, -4 }, { -34266, 10, -4 }, { -36437, 10, -4 }, { -52322, 10, -4 }, { -55804, 10, -4 } }, y { { -20624, 10, -4 }, { -42938, 10, -4 }, { 9658, 10, -4 }, { 25773, 10, -4 }, { 6708, 10, -4 }, { -14696, 10, -4 }, { -15077, 10, -4 }, { -27948, 10, -4 }, { -16228, 10, -4 }, { 15903, 10, -4 }, { 24214, 10, -4 }, { 7937, 10, -4 }, { 168, 10, -2 }, { -7153, 10, -4 }, { 4048, 10, -4 }, { -11383, 10, -4 }, { -8223, 10, -4 }, { 2996, 10, -4 }, { -9816, 10, -4 }, { 1389, 10, -3 }, { -27982, 10, -4 }, { 19575, 10, -4 }, { 12908, 10, -4 }, { -10317, 10, -4 }, { 2207, 10, -4 }, { 10641, 10, -4 }, { 20987, 10, -4 }, { 18141, 10, -4 }, { 9351, 10, -4 }, { 22967, 10, -4 }, { 28684, 10, -4 }, { 32615, 10, -4 }, { 12176, 10, -4 }, { 9037, 10, -4 }, { 23447, 10, -4 }, { 14672, 10, -4 }, { -11971, 10, -4 }, { -11083, 10, -4 }, { -6723, 10, -4 }, { -2219, 10, -3 }, { -7914, 10, -4 }, { 27129, 10, -4 }, { 24351, 10, -4 }, { -36539, 10, -4 }, { 5188, 10, -4 }, { 7921, 10, -4 }, { 20211, 10, -4 }, { -12541, 10, -4 }, { 9517, 10, -4 }, { 29462, 10, -4 }, { 22995, 10, -4 } }, z { { 1939, 10, -4 }, { 7864, 10, -4 }, { 19909, 10, -4 }, { 8736, 10, -4 }, { -1455, 10, -4 }, { -21693, 10, -4 }, { 8016, 10, -4 }, { 2429, 10, -4 }, { 791, 10, -4 }, { -19135, 10, -4 }, { -6938, 10, -4 }, { -17507, 10, -4 }, { 6411, 10, -4 }, { -15395, 10, -4 }, { 5655, 10, -4 }, { -1238, 10, -4 }, { 2137, 10, -4 }, { 8244, 10, -4 }, { 6602, 10, -4 }, { 12065, 10, -4 }, { 6212, 10, -4 }, { 24341, 10, -4 }, { 32786, 10, -4 }, { -11693, 10, -4 }, { -12678, 10, -4 }, { -23266, 10, -4 }, { -18224, 10, -4 }, { -4915, 10, -4 }, { -2224, 10, -3 }, { -27433, 10, -4 }, { -9141, 10, -4 }, { -5823, 10, -4 }, { -9671, 10, -4 }, { -26871, 10, -4 }, { 14065, 10, -4 }, { 9895, 10, -4 }, { -17591, 10, -4 }, { -22752, 10, -4 }, { 6101, 10, -4 }, { -287, 10, -4 }, { 9689, 10, -4 }, { 3027, 10, -3 }, { 1563, 10, -3 }, { 818, 10, -4 }, { 27024, 10, -4 }, { 41431, 10, -4 }, { 36329, 10, -4 }, { 8944, 10, -4 }, { -33369, 10, -4 }, { -23614, 10, -4 }, { 3034, 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 "0031F13000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 577768, 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 { 47241, 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 { "10165383 225 18260828155845219615", "11578080 2 15720256997517897266", "12035759 4 18342178830376361880", "12788726 201 17845372137443063123", "13583140 156 17240778254561408408", "13944108 23 17685482153397540949", "13947920 75 16844723111064500123", "14114206 34 17845645959474555857", "14114211 68 18337116653251716655", "14251757 17 18196369449353278528", "14289585 56 17754466650937520724", "14848178 5 14117798024589864212", "14931854 50 18129084651082939685", "15163728 17 17458918144834999406", "151778 21 18042391457345614191", "15322687 12 18263627520759910037", "16752209 62 17489309646547925562", "17921350 177 15727797254566144749", "20465049 17 18201143404941106015", "221357 26 18198616825551511599", "23536364 44 18272377498259058405", "23559900 14 18342170082002824858", "3027735 51 16271658775743436639", "392239 28 13262691343141333111", "394222 165 17749937873932228026", "460360 51 18261109716510124098", "6438718 38 16915690088230869451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54551, 10, -2 }, { 1095, 10, -2 }, { 379, 10, -2 }, { 248, 10, -2 }, { 86, 10, -2 }, { 343, 10, -2 }, { -86, 10, -2 }, { -609, 10, -2 }, { 777, 10, -2 }, { -76, 10, -2 }, { -46, 10, -2 }, { -204, 10, -2 }, { -16, 10, -1 }, { -23, 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 { 1122202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3135, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 12, 15, 64, 41, 14, 37, 43, 45, 84, 89, 29, 78, 54, 38, 67, 34, 70, 39, 80, 63, 16, 24, 36, 8, 31, 56, 5, 7, 58, 21, 75, 53, 61, 79, 86, 25, 82, 48, 49, 13, 32, 35, 22, 30, 83, 40, 27, 46, 11, 44, 62, 19, 20, 3, 26, 74, 17, 33, 18, 42, 76, 23, 55, 51, 59, 28, 87, 72, 85, 60, 88, 69, 52, 77, 81, 9, 2, 57, 68, 10, 73, 50, 47, 71, 4, 66, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "13 0.18", "15 -0.18", "16 0.18", "17 -0.14", "18 -0.09", "19 0.1", "2 -0.38", "20 0.81", "21 0.5", "22 0.28", "24 0.71", "25 0.05", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.43", "4 -0.57", "41 0.37", "44 0.37", "48 0.37", "49 0.15", "5 -0.28", "50 0.15", "51 0.15", "6 -0.57", "7 -0.49", "8 -0.43", "9 -0.43" } }, { 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 { 102, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 15 17 18 19 rings", "5 5 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 14 } } }