PC-Compounds ::= { { id { id cid 68538764 }, 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, 30, 31, 32, 33, 34 }, element { o, o, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19 }, aid2 { 8, 16, 34, 5, 8, 21, 7, 8, 11, 9, 10, 7, 12, 13, 20, 14, 22, 15, 23, 24, 25, 26, 17, 27, 18, 28, 16, 29, 16, 30, 19, 31, 19, 32, 33 }, order { double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 4, ltop 8, lbottom 11, right 7, rtop 6, rbottom 20, parity any, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 7809, 10, -4 }, { 66162, 10, -4 }, { 111, 10, -2 }, { -10903, 10, -4 }, { 25098, 10, -4 }, { -32428, 10, -4 }, { -18084, 10, -4 }, { 374, 10, -3 }, { 30947, 10, -4 }, { 33049, 10, -4 }, { -16968, 10, -4 }, { -36665, 10, -4 }, { -41801, 10, -4 }, { 44746, 10, -4 }, { 46848, 10, -4 }, { 52697, 10, -4 }, { -50279, 10, -4 }, { -55414, 10, -4 }, { -59654, 10, -4 }, { -1307, 10, -3 }, { 607, 10, -3 }, { 24865, 10, -4 }, { 29247, 10, -4 }, { -19676, 10, -4 }, { -9786, 10, -4 }, { -25816, 10, -4 }, { -29474, 10, -4 }, { -38717, 10, -4 }, { 49245, 10, -4 }, { 52944, 10, -4 }, { -5358, 10, -3 }, { -62717, 10, -4 }, { -70254, 10, -4 }, { 70085, 10, -4 } }, y { { -22387, 10, -4 }, { 6707, 10, -4 }, { 349, 10, -4 }, { -9127, 10, -4 }, { 1965, 10, -4 }, { 2669, 10, -4 }, { -203, 10, -4 }, { -11213, 10, -4 }, { 14376, 10, -4 }, { -8854, 10, -4 }, { -17849, 10, -4 }, { 15522, 10, -4 }, { -7455, 10, -4 }, { 15969, 10, -4 }, { -7262, 10, -4 }, { 5148, 10, -4 }, { 1825, 10, -3 }, { -4729, 10, -4 }, { 8123, 10, -4 }, { 5919, 10, -4 }, { 8744, 10, -4 }, { 22888, 10, -4 }, { -18743, 10, -4 }, { -27595, 10, -4 }, { -19551, 10, -4 }, { -13424, 10, -4 }, { 23514, 10, -4 }, { -17516, 10, -4 }, { 2566, 10, -3 }, { -15761, 10, -4 }, { 28256, 10, -4 }, { -12606, 10, -4 }, { 10246, 10, -4 }, { -178, 10, -3 } }, z { { -2577, 10, -4 }, { -2509, 10, -4 }, { 2521, 10, -4 }, { 2735, 10, -4 }, { 1236, 10, -4 }, { -2913, 10, -4 }, { -4331, 10, -4 }, { 408, 10, -4 }, { 3755, 10, -4 }, { -2544, 10, -4 }, { 13308, 10, -4 }, { 467, 10, -4 }, { -4947, 10, -4 }, { 2492, 10, -4 }, { -3806, 10, -4 }, { -1289, 10, -4 }, { 1815, 10, -4 }, { -3601, 10, -4 }, { -22, 10, -3 }, { -11808, 10, -4 }, { 5324, 10, -4 }, { 6709, 10, -4 }, { -4684, 10, -4 }, { 9121, 10, -4 }, { 21412, 10, -4 }, { 17979, 10, -4 }, { 2089, 10, -4 }, { -7684, 10, -4 }, { 4468, 10, -4 }, { -6762, 10, -4 }, { 4448, 10, -4 }, { -5206, 10, -4 }, { 824, 10, -4 }, { -5192, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0415D18C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591448, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30446, 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 { "100836 57 18407762534104026228", "10595046 47 18343579638318294623", "106641 1 16588314912218753009", "10730089 173 18272369763318766625", "11089746 13 18410006659174987968", "12107183 9 17621039755291379305", "12236239 1 17561082492659420991", "12596602 18 14273462478456352492", "12633257 1 16805605905746629950", "12730499 353 18411144618812544747", "12916748 109 18408325475451630201", "13167372 99 18341895138922512344", "13288520 33 9439403532357438643", "13402501 40 18411417315013265316", "13533116 47 17895748505217887050", "13668630 136 16415204498474349212", "13740256 8 9439399133783445827", "13785724 45 17762615088967679146", "14251764 18 18261106375294560114", "14528608 73 18342172271829373727", "14933364 13 18342178864657095821", "15183329 4 18131635556086110392", "15196674 1 18412543197797988169", "15778101 99 18271811181922052913", "200 152 17275387603185131170", "20281389 69 17967809453651678852", "20645477 56 18187365445395975867", "20645477 70 18060143094488880638", "21033648 29 18270392914642552992", "221357 26 18202843244742179944", "22224240 67 13912324616275703592", "23402539 116 18272365386567432405", "23402655 69 18202280290488055382", "23536379 177 18131632266067211119", "23559900 14 18341608256592408680", "23622692 88 16081090393741060374", "2838139 119 18411695499918160501", "2916195 48 18410570695291216833", "29717793 49 16343713127566592644", "3004659 81 18410295766736182798", "314173 85 11672065263613481867", "335352 9 18411702085157800534", "34797466 226 17775571944299325021", "351380 180 18413387644070925460", "351380 3 11312056538959111485", "3545911 37 18408604777232813830", "4073 2 18114748234911470770", "4214541 1 18413670223017690053", "4325135 7 18343016718819930863", "465052 167 11314307235567432568", "474 4 18260268555607462901", "495365 180 17417800790965133106", "5104073 3 18115593634946437139", "542803 24 18411134740392434485", "54446538 1 18413105073978086469", "59682541 35 18188220875124181665", "59755656 215 18341619183463898550", "59755656 520 18113613503966493219", "8272917 22 18271808973939792798", "9996256 80 18413387653072440175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37429, 10, -2 }, { 1541, 10, -2 }, { 185, 10, -2 }, { 77, 10, -2 }, { 291, 10, -2 }, { 6, 10, -2 }, { -11, 10, -2 }, { -628, 10, -2 }, { 161, 10, -2 }, { -39, 10, -2 }, { -27, 10, -2 }, { -2, 10, -1 }, { 18, 10, -2 }, { 25, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 798316, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2075, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 10, 4, 12, 3, 5, 6, 7, 11, 9, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.15", "21 0.37", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.12", "5 0.12", "6 0.03", "7 -0.18", "8 0.62", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 2 donor", "1 3 donor", "6 5 9 10 14 15 16 rings", "6 6 12 13 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } } }