PC-Compounds ::= { { id { id cid 11583 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7 }, aid2 { 6, 3, 4, 8, 9, 5, 10, 11, 6, 12, 13, 14, 15, 16, 7, 17, 18, 19 }, order { double, 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 }, conformers { { x { { 16739, 10, -4 }, { -9009, 10, -4 }, { -21968, 10, -4 }, { 3238, 10, -4 }, { -34183, 10, -4 }, { 16284, 10, -4 }, { 28899, 10, -4 }, { -88, 10, -2 }, { -868, 10, -3 }, { -22128, 10, -4 }, { -22483, 10, -4 }, { 3212, 10, -4 }, { 3051, 10, -4 }, { -34136, 10, -4 }, { -43338, 10, -4 }, { -34499, 10, -4 }, { 29372, 10, -4 }, { 29021, 10, -4 }, { 37615, 10, -4 } }, y { { -13264, 10, -4 }, { -2323, 10, -4 }, { 5771, 10, -4 }, { 6796, 10, -4 }, { -3271, 10, -4 }, { -972, 10, -4 }, { 7263, 10, -4 }, { -8847, 10, -4 }, { -8889, 10, -4 }, { 12416, 10, -4 }, { 12114, 10, -4 }, { 13057, 10, -4 }, { 13319, 10, -4 }, { -9505, 10, -4 }, { 2726, 10, -4 }, { -9853, 10, -4 }, { 13584, 10, -4 }, { 13427, 10, -4 }, { 66, 10, -3 } }, z { { -49, 10, -4 }, { -227, 10, -4 }, { -97, 10, -4 }, { -267, 10, -4 }, { 334, 10, -4 }, { -7, 10, -4 }, { 313, 10, -4 }, { -9046, 10, -4 }, { 8557, 10, -4 }, { 8621, 10, -4 }, { -9023, 10, -4 }, { -9257, 10, -4 }, { 8535, 10, -4 }, { 9333, 10, -4 }, { 405, 10, -4 }, { -8407, 10, -4 }, { -8588, 10, -4 }, { 9335, 10, -4 }, { 425, 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 "00002D3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 163, 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 { 10148, 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 17312819398695360781", "12932764 1 17203317906145666777", "14325111 11 18410856542839748005", "14390081 3 18343581854078483064", "23552333 60 18342738473136393810", "23552423 10 18190183386323776819", "29004967 10 18260270741408232456", "3248919 1 17095814256235632901", "5460574 1 9295290542882890597" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13819, 10, -2 }, { 513, 10, -2 }, { 101, 10, -2 }, { 6, 10, -1 }, { 199, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { 9, 10, -2 }, { -38, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -2, 10, -2 }, { 1, 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 { 243213, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 913, 10, -1 } } } } }, 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, 29, 12, 34, 19, 25, 33, 24, 14, 13, 31, 20, 32, 3, 27, 4, 26, 15, 18, 28, 21, 5, 10, 22, 23, 16, 2, 9, 30, 8, 17, 7, 6, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.57", "4 0.06", "6 0.45", "7 0.06" } }, { 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 { "2", "1 1 acceptor", "1 5 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 3 } } }