PC-Compounds ::= { { id { id cid 5353758 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, o, o, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10 }, aid2 { 6, 10, 5, 9, 9, 8, 9, 14, 6, 7, 11, 12, 13, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 2, right 6, rtop 7, rbottom 1, parity opposite, type planar } }, 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 }, conformers { { x { { 33198, 10, -4 }, { -5105, 10, -4 }, { -15325, 10, -4 }, { -27491, 10, -4 }, { 6576, 10, -4 }, { 17097, 10, -4 }, { 16848, 10, -4 }, { -40731, 10, -4 }, { -15908, 10, -4 }, { 30842, 10, -4 }, { 12028, 10, -4 }, { 26873, 10, -4 }, { 11113, 10, -4 }, { -26671, 10, -4 }, { -40331, 10, -4 }, { -45571, 10, -4 }, { -46374, 10, -4 }, { 40458, 10, -4 }, { 2691, 10, -3 }, { 23963, 10, -4 } }, y { { -927, 10, -4 }, { 5985, 10, -4 }, { -145, 10, -2 }, { 4929, 10, -4 }, { -1557, 10, -4 }, { 5982, 10, -4 }, { 20893, 10, -4 }, { -854, 10, -4 }, { -2377, 10, -4 }, { -17574, 10, -4 }, { 23045, 10, -4 }, { 25255, 10, -4 }, { 2566, 10, -3 }, { 14947, 10, -4 }, { -11662, 10, -4 }, { 1361, 10, -4 }, { 3844, 10, -4 }, { -22772, 10, -4 }, { -17129, 10, -4 }, { -23271, 10, -4 } }, z { { 2662, 10, -4 }, { -242, 10, -4 }, { 2287, 10, -4 }, { -1192, 10, -4 }, { 1448, 10, -4 }, { 855, 10, -4 }, { -137, 10, -3 }, { -981, 10, -4 }, { 459, 10, -4 }, { -3925, 10, -4 }, { -10955, 10, -4 }, { -1498, 10, -4 }, { 6638, 10, -4 }, { -2627, 10, -4 }, { 56, 10, -3 }, { -10524, 10, -4 }, { 711, 10, -3 }, { -4126, 10, -4 }, { -14117, 10, -4 }, { 238, 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 "0051B11E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 12634, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20313, 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 14405183975906168033", "12932764 1 17559116690465090137", "14251717 144 18341327816655577382", "14252887 29 18342458102283036090", "14325111 11 18409447029162747089", "14648413 74 18263084486332495808", "15477762 27 18412262843897133358", "20201158 50 18410856551424700210", "20645477 70 18411698794195032383", "20871998 22 18269554936627123742", "23552423 10 18263081170570081926", "3248919 1 18265323074599697721", "7364860 26 18341612676525381568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18794, 10, -2 }, { 662, 10, -2 }, { 167, 10, -2 }, { 63, 10, -2 }, { 394, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -142, 10, -2 }, { 21, 10, -2 }, { -145, 10, -2 }, { 16, 10, -2 }, { -14, 10, -2 }, { -2, 10, -2 }, { 21, 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 { 335861, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1236, 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, 43, 32, 15, 45, 38, 37, 36, 26, 3, 24, 27, 23, 35, 16, 30, 42, 39, 8, 29, 14, 44, 12, 40, 11, 28, 25, 9, 41, 33, 17, 4, 19, 6, 22, 34, 18, 5, 20, 31, 7, 21, 2, 10, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.37", "10 0.23", "14 0.37", "2 -0.09", "3 -0.57", "4 -0.73", "5 -0.51", "6 0.53", "7 0.06", "8 0.3", "9 0.78" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 10 hydrophobe", "1 3 acceptor", "1 4 donor", "1 5 acceptor" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }