PC-Compounds ::= { { id { id cid 8125 }, 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 }, element { c, c, c, c, c, c, c, c, 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, 8, 8 }, aid2 { 2, 3, 9, 10, 4, 11, 12, 5, 13, 14, 6, 15, 16, 7, 17, 18, 19, 20, 21, 8, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6122, 10, -4 }, { 1859, 10, -3 }, { -6926, 10, -4 }, { 3123, 10, -3 }, { -19431, 10, -4 }, { 43628, 10, -4 }, { -31927, 10, -4 }, { -41286, 10, -4 }, { 6957, 10, -4 }, { 5668, 10, -4 }, { 1939, 10, -3 }, { 17608, 10, -4 }, { -6673, 10, -4 }, { -7482, 10, -4 }, { 32392, 10, -4 }, { 30355, 10, -4 }, { -19295, 10, -4 }, { -19367, 10, -4 }, { 4498, 10, -3 }, { 42921, 10, -4 }, { 52542, 10, -4 }, { -33417, 10, -4 }, { -50133, 10, -4 }, { -40308, 10, -4 } }, y { { 5209, 10, -4 }, { -3353, 10, -4 }, { -1881, 10, -4 }, { 3933, 10, -4 }, { 6417, 10, -4 }, { -4656, 10, -4 }, { -125, 10, -3 }, { -442, 10, -3 }, { 14502, 10, -4 }, { 8084, 10, -4 }, { -5865, 10, -4 }, { -12795, 10, -4 }, { -4425, 10, -4 }, { -11382, 10, -4 }, { 13265, 10, -4 }, { 6622, 10, -4 }, { 15603, 10, -4 }, { 947, 10, -3 }, { -7282, 10, -4 }, { -13919, 10, -4 }, { 756, 10, -4 }, { -4267, 10, -4 }, { -994, 10, -3 }, { -1604, 10, -4 } }, z { { -391, 10, -4 }, { 1932, 10, -4 }, { 3366, 10, -4 }, { -265, 10, -3 }, { 352, 10, -4 }, { -726, 10, -4 }, { 3567, 10, -4 }, { -5449, 10, -4 }, { 5379, 10, -4 }, { -1097, 10, -3 }, { 12576, 10, -4 }, { -3558, 10, -4 }, { 1404, 10, -3 }, { -2106, 10, -4 }, { 2983, 10, -4 }, { -13242, 10, -4 }, { 6334, 10, -4 }, { -10182, 10, -4 }, { 9814, 10, -4 }, { -6515, 10, -4 }, { -4051, 10, -4 }, { 13903, 10, -4 }, { -2472, 10, -4 }, { -15875, 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 "00001FBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -24004, 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 { 20346, 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 { "11062470 55 12324241667627927564", "12932764 1 14548728452790648520", "14123238 8 16773794814104865264", "14325111 11 18409731737775058536", "17834076 25 15429753973522730223", "18342897 14 9367345937834473926", "190213 19 17822013116174766960", "20211469 26 18408041805620030693", "20645477 70 15430303694881980626", "20719005 15 18411419509893962698", "21119208 17 17458062668310403591", "21293036 1 17967532384714905485", "22485316 2 17703788106733496575", "23402539 116 18341607096861483461" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16464, 10, -2 }, { 863, 10, -2 }, { 79, 10, -2 }, { 7, 10, -1 }, { 12, 10, -1 }, { 3, 10, -2 }, { -1, 10, -2 }, { -156, 10, -2 }, { -108, 10, -2 }, { 2, 10, -2 }, { -2, 10, -2 }, { -18, 10, -2 }, { -2, 10, -2 }, { -15, 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 { 286287, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1094, 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, 41, 33, 8, 39, 25, 42, 17, 14, 13, 2, 35, 10, 36, 38, 6, 15, 11, 40, 30, 32, 29, 12, 9, 34, 7, 22, 31, 26, 4, 27, 3, 21, 16, 37, 19, 5, 20, 23, 24, 28, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "22 0.15", "23 0.15", "24 0.15", "5 0.14", "7 -0.29", "8 -0.3" } }, { 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 { 5, 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 { "4", "1 6 hydrophobe", "1 8 hydrophobe", "3 1 2 4 hydrophobe", "3 3 5 7 hydrophobe" } } }, count { heavy-atom 8, 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 } } }