PC-Compounds ::= { { id { id cid 814607 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 14, 12, 15, 8, 10, 11, 9, 15, 16, 9, 11, 12, 15, 27, 9, 12, 13, 24, 25, 17, 18, 19, 20, 26, 28, 29, 30, 21, 31, 22, 32, 33, 34, 35, 36, 37, 38, 23, 39, 23, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1431, 10, -3 }, { 11308, 10, -4 }, { 48693, 10, -4 }, { -6, 10, -2 }, { 30911, 10, -4 }, { 10462, 10, -4 }, { 29876, 10, -4 }, { 11484, 10, -4 }, { 18066, 10, -4 }, { -11131, 10, -4 }, { -744, 10, -4 }, { 16959, 10, -4 }, { -20535, 10, -4 }, { -13012, 10, -4 }, { 37339, 10, -4 }, { 3758, 10, -3 }, { -31656, 10, -4 }, { -1797, 10, -3 }, { -24115, 10, -4 }, { -13645, 10, -4 }, { -40376, 10, -4 }, { -26691, 10, -4 }, { -37894, 10, -4 }, { -6628, 10, -4 }, { -16491, 10, -4 }, { -3392, 10, -4 }, { 34484, 10, -4 }, { 3158, 10, -3 }, { 38522, 10, -4 }, { 47546, 10, -4 }, { -34028, 10, -4 }, { -9651, 10, -4 }, { -34052, 10, -4 }, { -23275, 10, -4 }, { -23534, 10, -4 }, { -2285, 10, -3 }, { -5141, 10, -4 }, { -13576, 10, -4 }, { -49146, 10, -4 }, { -2482, 10, -3 }, { -44707, 10, -4 } }, y { { -23662, 10, -4 }, { 27709, 10, -4 }, { 8651, 10, -4 }, { -167, 10, -4 }, { -5717, 10, -4 }, { -17866, 10, -4 }, { 1779, 10, -3 }, { 4488, 10, -4 }, { -655, 10, -3 }, { 7796, 10, -4 }, { -13676, 10, -4 }, { 17663, 10, -4 }, { 1311, 10, -3 }, { -36576, 10, -4 }, { 6885, 10, -4 }, { -1766, 10, -3 }, { 5635, 10, -4 }, { 25417, 10, -4 }, { -46832, 10, -4 }, { -30251, 10, -4 }, { 10559, 10, -4 }, { 30342, 10, -4 }, { 22913, 10, -4 }, { 15934, 10, -4 }, { 1787, 10, -4 }, { -41693, 10, -4 }, { 26844, 10, -4 }, { -21979, 10, -4 }, { -2488, 10, -3 }, { -15348, 10, -4 }, { -3809, 10, -4 }, { 3165, 10, -3 }, { -42341, 10, -4 }, { -54828, 10, -4 }, { -51519, 10, -4 }, { -24467, 10, -4 }, { -23752, 10, -4 }, { -38083, 10, -4 }, { 4818, 10, -4 }, { 40009, 10, -4 }, { 26767, 10, -4 } }, z { { 11516, 10, -4 }, { 991, 10, -3 }, { -9413, 10, -4 }, { 9937, 10, -4 }, { -4453, 10, -4 }, { 2041, 10, -4 }, { 227, 10, -4 }, { 5641, 10, -4 }, { 851, 10, -4 }, { 15847, 10, -4 }, { 756, 10, -3 }, { 5695, 10, -4 }, { 537, 10, -3 }, { -1179, 10, -4 }, { -4908, 10, -4 }, { -9438, 10, -4 }, { 1736, 10, -4 }, { -519, 10, -4 }, { 767, 10, -4 }, { -15029, 10, -4 }, { -7974, 10, -4 }, { -10228, 10, -4 }, { -13955, 10, -4 }, { 21629, 10, -4 }, { 23278, 10, -4 }, { 5, 10, -4 }, { -98, 10, -4 }, { -17506, 10, -4 }, { -1269, 10, -4 }, { -13286, 10, -4 }, { 6484, 10, -4 }, { 2402, 10, -4 }, { -338, 10, -4 }, { -6678, 10, -4 }, { 10655, 10, -4 }, { -16447, 10, -4 }, { -17245, 10, -4 }, { -22704, 10, -4 }, { -10813, 10, -4 }, { -14815, 10, -4 }, { -21483, 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 "000C6E0F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 509605, 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 { 40711, 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 { "10498660 4 17386846106500996765", "11045515 52 17832989721128306527", "11578080 2 16915370246005484955", "12730499 353 18044381526622307313", "12788726 201 18116145756528325227", "13149001 5 18202278130262138256", "13583140 156 17023199210066602544", "13690498 29 18122937414748075310", "13965767 371 12685927005886685829", "15210252 30 17611719573475366887", "17357779 13 17766266957782362135", "17492 54 18262502785190066407", "1813 80 17547879776055885191", "20600515 1 16740836059477084082", "20775438 99 17768210804203661663", "21304303 282 17831813071813456847", "21344244 181 18130796598966332239", "21524375 3 18187927209933006099", "21641784 216 17757005762556433756", "22182313 1 17915456323469641912", "22393880 68 18193547870562018509", "23114952 82 17396135738588698269", "238 59 18120354494245457989", "26353 1 17693083480885683383", "2748010 2 18052255394938006736", "3060560 45 18192701255113889997", "3380486 145 18049459324342568337", "57262259 84 18194970874878975911", "58779409 54 18340205297267265568", "7164475 11 18120096332266788398", "7237137 82 18122648281828481076", "81228 2 17976260462988514107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44552, 10, -2 }, { 688, 10, -2 }, { 503, 10, -2 }, { 129, 10, -2 }, { 405, 10, -2 }, { 555, 10, -2 }, { 4, 10, -2 }, { -383, 10, -2 }, { 332, 10, -2 }, { -422, 10, -2 }, { 68, 10, -2 }, { -42, 10, -2 }, { 0, 10, 0 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 945318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2524, 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 "2012.02.08" }, value ivec { 1, 25, 6, 26, 15, 16, 2, 36, 30, 32, 14, 13, 19, 24, 22, 31, 34, 27, 23, 33, 8, 35, 12, 21, 18, 29, 7, 5, 28, 17, 20, 11, 9, 10, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.29", "10 0.4", "11 0.24", "12 0.71", "13 -0.14", "14 0.23", "15 0.69", "16 0.3", "17 -0.15", "18 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "27 0.37", "3 -0.57", "31 0.15", "32 0.15", "39 0.15", "4 0.05", "40 0.15", "41 0.15", "5 -0.42", "6 -0.57", "7 -0.49", "8 -0.24", "9 0.29" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 7 donor", "3 14 19 20 hydrophobe", "3 4 6 11 cation", "5 4 6 8 9 11 rings", "6 13 17 18 21 22 23 rings", "6 5 7 8 9 12 15 rings" } } }, count { heavy-atom 23, 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 3 } } }