PC-Compound ::= { id { id cid 8100 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { br, br, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7 }, aid2 { 6, 7, 4, 5, 8, 9, 6, 10, 11, 7, 12, 13, 14, 15, 16, 17 }, order { 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 }, conformers { { x { { -40996, 10, -4 }, { 41144, 10, -4 }, { -126, 10, -4 }, { -12688, 10, -4 }, { 12584, 10, -4 }, { -25261, 10, -4 }, { 25343, 10, -4 }, { -135, 10, -4 }, { -161, 10, -4 }, { -12694, 10, -4 }, { -12505, 10, -4 }, { 12494, 10, -4 }, { 12499, 10, -4 }, { -25939, 10, -4 }, { -25981, 10, -4 }, { 26095, 10, -4 }, { 26029, 10, -4 } }, y { { -5793, 10, -4 }, { -5781, 10, -4 }, { 5874, 10, -4 }, { -2864, 10, -4 }, { -2686, 10, -4 }, { 5663, 10, -4 }, { 5587, 10, -4 }, { 12191, 10, -4 }, { 12565, 10, -4 }, { -9402, 10, -4 }, { -9421, 10, -4 }, { -9488, 10, -4 }, { -9038, 10, -4 }, { 12147, 10, -4 }, { 1171, 10, -3 }, { 12061, 10, -4 }, { 11696, 10, -4 } }, z { { -141, 10, -4 }, { 45, 10, -4 }, { -129, 10, -4 }, { 33, 10, -4 }, { 97, 10, -4 }, { 215, 10, -4 }, { -119, 10, -4 }, { -9094, 10, -4 }, { 856, 10, -3 }, { -878, 10, -3 }, { 8829, 10, -4 }, { -8517, 10, -4 }, { 9048, 10, -4 }, { -8563, 10, -4 }, { 9295, 10, -4 }, { 8663, 10, -4 }, { -9164, 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 "00001FA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3393, 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 { 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 { "11062470 55 9079116661062235239", "14325111 11 18410856559639815553", "177051 138 18413389821909410382", "17834076 25 13695867021879244047", "18342897 14 10375870779293821782", "20211469 26 18335420170960065907", "20719005 15 18410856563940103074", "21293036 1 14779548989071088118", "5460574 1 9223234044156581665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15594, 10, -2 }, { 85, 10, -1 }, { 92, 10, -2 }, { 66, 10, -2 }, { 13, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 216, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 245057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1121, 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, 18, 13, 15, 21, 5, 20, 17, 3, 12, 11, 7, 6, 8, 4, 10, 19, 2, 14, 16, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 -0.23", "2 -0.23", "6 0.23", "7 0.23" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 1 hydrophobe", "1 2 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 } }