PC-Compounds ::= { { id { id cid 12048 }, 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 }, element { 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, 7 }, aid2 { 2, 3, 4, 8, 5, 9, 10, 6, 11, 12, 7, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { 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 }, conformers { { x { { 1, 10, -4 }, { -12563, 10, -4 }, { -2, 10, -4 }, { 12565, 10, -4 }, { -25669, 10, -4 }, { -3, 10, -4 }, { 25671, 10, -4 }, { 1, 10, -4 }, { -11964, 10, -4 }, { -12802, 10, -4 }, { -8698, 10, -4 }, { 8694, 10, -4 }, { 12803, 10, -4 }, { 11968, 10, -4 }, { -27677, 10, -4 }, { -33994, 10, -4 }, { -25574, 10, -4 }, { -8883, 10, -4 }, { -4, 10, -4 }, { 8877, 10, -4 }, { 33997, 10, -4 }, { 27676, 10, -4 }, { 25576, 10, -4 } }, y { { 3876, 10, -4 }, { 8414, 10, -4 }, { -11176, 10, -4 }, { 8412, 10, -4 }, { 5516, 10, -4 }, { -20553, 10, -4 }, { 5512, 10, -4 }, { 9276, 10, -4 }, { 19249, 10, -4 }, { 3814, 10, -4 }, { -135, 10, -2 }, { -13503, 10, -4 }, { 3812, 10, -4 }, { 19248, 10, -4 }, { -5223, 10, -4 }, { 10135, 10, -4 }, { 9571, 10, -4 }, { -19137, 10, -4 }, { -30954, 10, -4 }, { -19138, 10, -4 }, { 10129, 10, -4 }, { -5226, 10, -4 }, { 9569, 10, -4 } }, z { { 3116, 10, -4 }, { -4649, 10, -4 }, { 6561, 10, -4 }, { -4649, 10, -4 }, { 2526, 10, -4 }, { -5431, 10, -4 }, { 2526, 10, -4 }, { 12691, 10, -4 }, { -6294, 10, -4 }, { -14597, 10, -4 }, { 12819, 10, -4 }, { 12818, 10, -4 }, { -14597, 10, -4 }, { -6294, 10, -4 }, { 3066, 10, -4 }, { -2882, 10, -4 }, { 12691, 10, -4 }, { -11655, 10, -4 }, { -2007, 10, -4 }, { -11654, 10, -4 }, { -2881, 10, -4 }, { 3067, 10, -4 }, { 1269, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002F1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 23906, 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 { 2036, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "137420 1 16478307502027075203", "16714656 1 18334858376094527301", "18185500 45 16682892990820940614", "21040471 1 18410294739415884320", "23552449 1 17982448505692242968", "23552449 11 17900818254285218955", "29004967 10 17835237840228430523", "5084963 1 18040716965265588793", "5943 1 8705685979261985323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 295, 10, -2 }, { 171, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 121, 10, -2 }, { 0, 10, 0 }, { -142, 10, -2 }, { -27, 10, -2 }, { 0, 10, 0 }, { 28, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 0, 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 { 248031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 98, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 2, 3, 5 } } } } }, 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 { 3, 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 5 hydrophobe", "1 6 hydrophobe", "1 7 hydrophobe", "4 1 2 3 4 hydrophobe" } } }, count { heavy-atom 7, 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 } } }