PC-Compounds ::= { { id { id cid 107992 }, 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 }, element { cl, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13 }, aid2 { 12, 6, 7, 10, 8, 9, 22, 10, 12, 11, 13, 8, 14, 15, 9, 16, 17, 18, 19, 20, 21, 11, 23, 13, 24 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 24 }, conformers { { x { { 36001, 10, -4 }, { -9607, 10, -4 }, { -37733, 10, -4 }, { 12621, 10, -4 }, { 22882, 10, -4 }, { -14919, 10, -4 }, { -18221, 10, -4 }, { -29268, 10, -4 }, { -3246, 10, -3 }, { 4287, 10, -4 }, { 9632, 10, -4 }, { 25872, 10, -4 }, { 30912, 10, -4 }, { -14525, 10, -4 }, { -8955, 10, -4 }, { -1504, 10, -3 }, { -18233, 10, -4 }, { -29407, 10, -4 }, { -33383, 10, -4 }, { -3894, 10, -3 }, { -32712, 10, -4 }, { -47187, 10, -4 }, { 3756, 10, -4 }, { 41548, 10, -4 } }, y { { 19623, 10, -4 }, { -696, 10, -4 }, { 3564, 10, -4 }, { 8365, 10, -4 }, { -17654, 10, -4 }, { 12958, 10, -4 }, { -11318, 10, -4 }, { 13553, 10, -4 }, { -9852, 10, -4 }, { -2376, 10, -4 }, { -15193, 10, -4 }, { 5903, 10, -4 }, { -6876, 10, -4 }, { 16208, 10, -4 }, { 20008, 10, -4 }, { -21388, 10, -4 }, { -10808, 10, -4 }, { 12047, 10, -4 }, { 23523, 10, -4 }, { -17177, 10, -4 }, { -12067, 10, -4 }, { 4198, 10, -4 }, { -24193, 10, -4 }, { -8957, 10, -4 } }, z { { -1715, 10, -4 }, { 511, 10, -4 }, { -1874, 10, -4 }, { -501, 10, -4 }, { 159, 10, -3 }, { -588, 10, -4 }, { -4797, 10, -4 }, { 4635, 10, -4 }, { 563, 10, -4 }, { 499, 10, -4 }, { 1526, 10, -4 }, { -439, 10, -4 }, { 588, 10, -4 }, { -11062, 10, -4 }, { 5332, 10, -4 }, { -2016, 10, -4 }, { -15761, 10, -4 }, { 15504, 10, -4 }, { 2728, 10, -4 }, { -4374, 10, -4 }, { 11308, 10, -4 }, { 1894, 10, -4 }, { 2718, 10, -4 }, { 647, 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 "0001A5D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 349492, 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 { 35527, 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 { "10608611 8 18336261258505832909", "10980938 120 18410856555645652112", "11471102 20 18409442574843778956", "12162725 195 18412261709793613107", "12346645 44 18339080492397917092", "12932764 1 17531805744980641555", "13380535 21 18412272730658647547", "13380535 76 18335138756297689282", "14144814 61 18411699855188727627", "14325111 11 18410856563950711049", "14415576 193 18410295817668908204", "14445660 50 18342748407575168857", "14897335 6 18411133653866000324", "15442244 35 18123470484080494674", "15536298 74 18342458140821359156", "15669948 3 17988354970540162863", "15775835 57 18342179994017197340", "16945 1 18267011782710229568", "170605 34 18333731338311358808", "18186145 218 18335985289734828316", "19422 9 18343022177069359319", "20645477 70 18411696552406804735", "21267235 1 18411709763636432143", "21501502 16 18412261718431072427", "21524375 3 18263923405552254600", "2255824 54 18260269612354358858", "22854114 111 18408324384656589472", "23402539 116 18270674411199698748", "23402655 69 18340482288161255149", "23463225 33 18338796719365744310", "23552423 10 18335980887261734307", "25610 137 18337676424723467403", "2748010 2 18410011009470463246", "3248919 1 18341037541348548455", "3312278 4 18339363079903019827", "449060 62 18412266159422098608", "474 4 17968944213754319268", "4990 188 18059027150305316844", "5104073 3 18409730655712274241", "57096353 35 18341327911228747581", "7364860 26 18342458110814733814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24948, 10, -2 }, { 66, 10, -1 }, { 192, 10, -2 }, { 64, 10, -2 }, { 76, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { 171, 10, -2 }, { 7, 10, -2 }, { -84, 10, -2 }, { -4, 10, -2 }, { 6, 10, -2 }, { 1, 10, -2 }, { -38, 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 { 50798, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1443, 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 "2010.05.05" }, value ivec { 1, 6, 4, 3, 2, 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 { "16", "1 -0.18", "10 0.41", "11 0.16", "12 0.49", "13 0.16", "2 -0.84", "22 0.36", "23 0.15", "24 0.15", "3 -0.9", "4 -0.62", "5 -0.62", "6 0.37", "7 0.37", "8 0.27", "9 0.27" } }, { 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 { 22, 10, -1 } }, { 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 { "7", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 2 3 6 7 8 9 rings", "6 4 5 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }