PC-Compounds ::= { { id { id cid 6432173 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12 }, aid2 { 4, 13, 13, 5, 6, 9, 10, 5, 7, 11, 12, 8, 14, 15, 8, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 13, 29 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 7, below 11, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 19018, 10, -4 }, { 33322, 10, -4 }, { -15017, 10, -4 }, { 4937, 10, -4 }, { -129, 10, -4 }, { -22775, 10, -4 }, { -1447, 10, -4 }, { -15695, 10, -4 }, { -19328, 10, -4 }, { -18731, 10, -4 }, { 3796, 10, -4 }, { 989, 10, -3 }, { 22158, 10, -4 }, { -32886, 10, -4 }, { -24231, 10, -4 }, { -1635, 10, -4 }, { 4789, 10, -4 }, { -21625, 10, -4 }, { -15239, 10, -4 }, { -14279, 10, -4 }, { -30128, 10, -4 }, { -16994, 10, -4 }, { -1421, 10, -3 }, { -15444, 10, -4 }, { -29578, 10, -4 }, { 8289, 10, -4 }, { -6538, 10, -4 }, { 933, 10, -3 }, { 9422, 10, -4 } }, y { { 7982, 10, -4 }, { -9517, 10, -4 }, { -7492, 10, -4 }, { 9177, 10, -4 }, { -4714, 10, -4 }, { 5746, 10, -4 }, { 18828, 10, -4 }, { 14983, 10, -4 }, { -13373, 10, -4 }, { -17635, 10, -4 }, { 14204, 10, -4 }, { -13077, 10, -4 }, { -5111, 10, -4 }, { 3576, 10, -4 }, { 11225, 10, -4 }, { 28957, 10, -4 }, { 19681, 10, -4 }, { 24084, 10, -4 }, { 1004, 10, -3 }, { -22895, 10, -4 }, { -15238, 10, -4 }, { -6611, 10, -4 }, { -27455, 10, -4 }, { -1423, 10, -3 }, { -19157, 10, -4 }, { 7084, 10, -4 }, { 15957, 10, -4 }, { 2359, 10, -3 }, { -23608, 10, -4 } }, z { { -221, 10, -4 }, { 406, 10, -3 }, { -1092, 10, -4 }, { -3009, 10, -4 }, { -1119, 10, -4 }, { 1449, 10, -4 }, { 7107, 10, -4 }, { 11394, 10, -4 }, { -14639, 10, -4 }, { 9951, 10, -4 }, { -17432, 10, -4 }, { 1608, 10, -4 }, { 1942, 10, -4 }, { 5127, 10, -4 }, { -7942, 10, -4 }, { 2874, 10, -4 }, { 16108, 10, -4 }, { 12878, 10, -4 }, { 21178, 10, -4 }, { -16653, 10, -4 }, { -1485, 10, -3 }, { -22935, 10, -4 }, { 814, 10, -3 }, { 19836, 10, -4 }, { 10416, 10, -4 }, { -2446, 10, -3 }, { -2052, 10, -3 }, { -1866, 10, -3 }, { 3782, 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 "006225AD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 319845, 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 { 20421, 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 { "12423570 1 11340830316029209133", "13024252 1 14563105645408077288", "13839132 238 16914547532061154568", "13898156 1 18194428729483353461", "14128692 85 18189060943944683422", "14761567 1 17760373583635707519", "15001771 113 18261966244146379666", "15076042 46 18271539584488882249", "16945 1 18194133931539020640", "18185500 45 18340771523995929457", "20082192 1 16953364982963167789", "20653091 64 17969229012892830978", "207724 885 18041003907756454489", "20871998 184 18131356267316331647", "23402539 116 17417514823210245381", "23419403 2 16900386024253730073", "23552423 10 18115879670360744302", "241688 4 18186796984967871896", "2748010 2 18340485672410692356", "369184 2 17274811433380434018", "5084963 1 17533775176554121827", "528886 8 17822278055532643349", "53812654 25 18202285814248482129", "53812654 72 17895205414876483779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2558, 10, -1 }, { 332, 10, -2 }, { 203, 10, -2 }, { 127, 10, -2 }, { 158, 10, -2 }, { 27, 10, -2 }, { -47, 10, -2 }, { -126, 10, -2 }, { 47, 10, -2 }, { -48, 10, -2 }, { 22, 10, -2 }, { -44, 10, -2 }, { 19, 10, -2 }, { -52, 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 { 540448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 146, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.43", "12 -0.14", "13 0.71", "2 -0.57", "29 0.15", "3 0.14", "4 0.42", "5 -0.28" } }, { 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 { 1, 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 2 acceptor", "3 3 9 10 hydrophobe", "5 1 4 5 12 13 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }