PC-Compounds ::= { { id { id cid 12398 }, 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, 52, 53 }, element { 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, 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, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 18, 19, 4, 20, 21, 5, 22, 23, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 14, 40, 41, 15, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 52, 53 }, 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, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 106, 10, -4 }, { -12551, 10, -4 }, { 12699, 10, -4 }, { -25475, 10, -4 }, { 25375, 10, -4 }, { -38126, 10, -4 }, { 37965, 10, -4 }, { -50737, 10, -4 }, { 50622, 10, -4 }, { -63388, 10, -4 }, { 6356, 10, -3 }, { -76331, 10, -4 }, { 76558, 10, -4 }, { -89321, 10, -4 }, { 89137, 10, -4 }, { -101843, 10, -4 }, { 101749, 10, -4 }, { -3, 10, -3 }, { 249, 10, -4 }, { -12722, 10, -4 }, { -12238, 10, -4 }, { 12638, 10, -4 }, { 12695, 10, -4 }, { -25246, 10, -4 }, { -25855, 10, -4 }, { 25494, 10, -4 }, { 25324, 10, -4 }, { -38037, 10, -4 }, { -38205, 10, -4 }, { 37768, 10, -4 }, { 38149, 10, -4 }, { -50703, 10, -4 }, { -50777, 10, -4 }, { 50683, 10, -4 }, { 50458, 10, -4 }, { -63313, 10, -4 }, { -63344, 10, -4 }, { 63188, 10, -4 }, { 63881, 10, -4 }, { -76364, 10, -4 }, { -76248, 10, -4 }, { 76483, 10, -4 }, { 7684, 10, -3 }, { -89721, 10, -4 }, { -89284, 10, -4 }, { 89057, 10, -4 }, { 89263, 10, -4 }, { -10195, 10, -3 }, { -102397, 10, -4 }, { -110792, 10, -4 }, { 102277, 10, -4 }, { 110629, 10, -4 }, { 10206, 10, -3 } }, y { { 4314, 10, -4 }, { -4279, 10, -4 }, { -4383, 10, -4 }, { 3929, 10, -4 }, { 4179, 10, -4 }, { -4663, 10, -4 }, { -4519, 10, -4 }, { 4016, 10, -4 }, { 4069, 10, -4 }, { -4589, 10, -4 }, { -4133, 10, -4 }, { 3602, 10, -4 }, { 3888, 10, -4 }, { -4491, 10, -4 }, { -4775, 10, -4 }, { 4109, 10, -4 }, { 3727, 10, -4 }, { 10704, 10, -4 }, { 10938, 10, -4 }, { -10822, 10, -4 }, { -10825, 10, -4 }, { -10892, 10, -4 }, { -109, 10, -2 }, { 10598, 10, -4 }, { 10348, 10, -4 }, { 10565, 10, -4 }, { 10815, 10, -4 }, { -10715, 10, -4 }, { -1161, 10, -3 }, { -11051, 10, -4 }, { -11005, 10, -4 }, { 10224, 10, -4 }, { 10816, 10, -4 }, { 10824, 10, -4 }, { 10399, 10, -4 }, { -10959, 10, -4 }, { -11304, 10, -4 }, { -11333, 10, -4 }, { -10063, 10, -4 }, { 10268, 10, -4 }, { 101, 10, -2 }, { 9505, 10, -4 }, { 11295, 10, -4 }, { -10698, 10, -4 }, { -11341, 10, -4 }, { -10751, 10, -4 }, { -11777, 10, -4 }, { 10155, 10, -4 }, { 10858, 10, -4 }, { -2191, 10, -4 }, { 9648, 10, -4 }, { -2657, 10, -4 }, { 10579, 10, -4 } }, z { { -688, 10, -4 }, { -35, 10, -3 }, { -755, 10, -4 }, { 39, 10, -4 }, { -77, 10, -3 }, { 625, 10, -4 }, { -498, 10, -4 }, { 258, 10, -4 }, { -183, 10, -4 }, { 464, 10, -4 }, { -225, 10, -4 }, { 341, 10, -4 }, { 937, 10, -4 }, { 314, 10, -4 }, { 277, 10, -4 }, { -346, 10, -4 }, { 561, 10, -4 }, { -9598, 10, -4 }, { 8051, 10, -4 }, { -9155, 10, -4 }, { 8449, 10, -4 }, { -9582, 10, -4 }, { 8068, 10, -4 }, { 8747, 10, -4 }, { -885, 10, -3 }, { -9687, 10, -4 }, { 7963, 10, -4 }, { 9769, 10, -4 }, { -786, 10, -3 }, { 8308, 10, -4 }, { -9339, 10, -4 }, { -8781, 10, -4 }, { 8861, 10, -4 }, { -8827, 10, -4 }, { 8774, 10, -4 }, { 9395, 10, -4 }, { -821, 10, -3 }, { 805, 10, -3 }, { -9454, 10, -4 }, { 9059, 10, -4 }, { -8504, 10, -4 }, { 10359, 10, -4 }, { -7152, 10, -4 }, { 9343, 10, -4 }, { -8247, 10, -4 }, { -8912, 10, -4 }, { 8707, 10, -4 }, { -947, 10, -3 }, { 8253, 10, -4 }, { -324, 10, -4 }, { 9752, 10, -4 }, { 115, 10, -4 }, { -7971, 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 "0000306E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -5839, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10149, 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 { "14123256 10 18410855460133462542", "14251764 46 18410573985151464135", "14251920 1 18410856555350129522", "15510794 2 18412268332586412374", "232437 2 18409448089545142922", "23521765 1 18341895194640652646", "23581129 1 18409448089539575815", "33684 2 18410573985156725890", "67123 10 18410855468718096389", "8209 1 18410575088958046214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34985, 10, -2 }, { 3946, 10, -2 }, { 8, 10, -1 }, { 62, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -161, 10, -2 }, { 89, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 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 { 62085, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2284, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 22, 2, 18, 32, 26, 20, 8, 19, 10, 17, 12, 29, 31, 6, 5, 15, 14, 11, 3, 23, 27, 28, 33, 16, 4, 24, 9, 25, 21, 30, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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 { 14, 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 { "2", "1 16 hydrophobe", "1 17 hydrophobe" } } }, 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 } } }