PC-Compounds ::= { { id { id cid 6141324 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, o, o, n, c, c, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 7, 12, 21, 47, 21, 7, 13, 6, 7, 8, 10, 29, 30, 9, 31, 14, 15, 21, 32, 33, 16, 17, 18, 13, 19, 20, 16, 34, 17, 35, 36, 37, 24, 25, 22, 38, 23, 39, 23, 40, 41, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 8, rtop 9, rbottom 31, parity same, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 38626, 10, -4 }, { 10671, 10, -4 }, { 235, 10, -4 }, { 33901, 10, -4 }, { 14386, 10, -4 }, { 904, 10, -3 }, { 28508, 10, -4 }, { 5489, 10, -4 }, { -9179, 10, -4 }, { 12964, 10, -4 }, { -36855, 10, -4 }, { 52121, 10, -4 }, { 47607, 10, -4 }, { -16131, 10, -4 }, { -1583, 10, -3 }, { -30048, 10, -4 }, { -29747, 10, -4 }, { -51289, 10, -4 }, { 65722, 10, -4 }, { 5706, 10, -3 }, { 7224, 10, -4 }, { 7487, 10, -3 }, { 70617, 10, -4 }, { -59051, 10, -4 }, { -5745, 10, -3 }, { -72968, 10, -4 }, { -71368, 10, -4 }, { -79126, 10, -4 }, { 12583, 10, -4 }, { -1867, 10, -4 }, { 9016, 10, -4 }, { 9128, 10, -4 }, { 23832, 10, -4 }, { -10942, 10, -4 }, { -10404, 10, -4 }, { -35435, 10, -4 }, { -34898, 10, -4 }, { 69115, 10, -4 }, { 53848, 10, -4 }, { 85445, 10, -4 }, { 77877, 10, -4 }, { -54413, 10, -4 }, { -51552, 10, -4 }, { -79011, 10, -4 }, { -76165, 10, -4 }, { -89962, 10, -4 }, { 6891, 10, -4 } }, y { { 6351, 10, -4 }, { 47066, 10, -4 }, { 40291, 10, -4 }, { -12047, 10, -4 }, { -69, 10, -4 }, { 13939, 10, -4 }, { -2933, 10, -4 }, { -9989, 10, -4 }, { -8988, 10, -4 }, { 24103, 10, -4 }, { -7112, 10, -4 }, { -2526, 10, -4 }, { -11968, 10, -4 }, { -11321, 10, -4 }, { -5732, 10, -4 }, { -10379, 10, -4 }, { -4789, 10, -4 }, { -6136, 10, -4 }, { -1229, 10, -4 }, { -20397, 10, -4 }, { 37771, 10, -4 }, { -9694, 10, -4 }, { -1916, 10, -3 }, { -17391, 10, -4 }, { 6058, 10, -4 }, { -16453, 10, -4 }, { 6995, 10, -4 }, { -4261, 10, -4 }, { 1731, 10, -3 }, { 1411, 10, -3 }, { -20086, 10, -4 }, { 20878, 10, -4 }, { 25177, 10, -4 }, { -13874, 10, -4 }, { -3894, 10, -4 }, { -1222, 10, -3 }, { -2229, 10, -4 }, { 6139, 10, -4 }, { -27827, 10, -4 }, { -8855, 10, -4 }, { -25658, 10, -4 }, { -26974, 10, -4 }, { 1493, 10, -3 }, { -25216, 10, -4 }, { 16488, 10, -4 }, { -353, 10, -3 }, { 55876, 10, -4 } }, z { { 11754, 10, -4 }, { -11985, 10, -4 }, { 6994, 10, -4 }, { -5694, 10, -4 }, { 226, 10, -3 }, { 5066, 10, -4 }, { 1781, 10, -4 }, { -92, 10, -4 }, { -41, 10, -4 }, { -5654, 10, -4 }, { 53, 10, -4 }, { 5721, 10, -4 }, { -3549, 10, -4 }, { 11734, 10, -4 }, { -1177, 10, -3 }, { 1178, 10, -3 }, { -11722, 10, -4 }, { 99, 10, -4 }, { 8961, 10, -4 }, { -9786, 10, -4 }, { -2743, 10, -4 }, { 2645, 10, -4 }, { -6609, 10, -4 }, { -2672, 10, -4 }, { 2923, 10, -4 }, { -2624, 10, -4 }, { 2971, 10, -4 }, { 198, 10, -4 }, { 14898, 10, -4 }, { 6081, 10, -4 }, { -2168, 10, -4 }, { -15403, 10, -4 }, { -6343, 10, -4 }, { 20936, 10, -4 }, { -21007, 10, -4 }, { 21046, 10, -4 }, { -20952, 10, -4 }, { 16177, 10, -4 }, { -17031, 10, -4 }, { 501, 10, -3 }, { -1142, 10, -3 }, { -4891, 10, -4 }, { 5107, 10, -4 }, { -4782, 10, -4 }, { 5169, 10, -4 }, { 236, 10, -4 }, { -9907, 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 "005DB58C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806223, 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 { 40729, 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 { "10050765 1 18047474710207414979", "102385 1 17758121784049330266", "10299344 5 15285359513699164219", "11315181 36 12685092576036522151", "11331351 85 18060418006069968072", "11646440 116 18408606954744283970", "11719270 70 17131834248677895902", "12107698 1 18411417319835428449", "12166972 35 18201439211844031537", "12236239 1 17489586770549107731", "12516196 113 18409728461095053646", "12539745 222 17845375445512328282", "12645989 146 18411699924499223759", "12788726 201 18115018590217423496", "13150687 139 10881398708364742800", "13383665 225 18266481849384203956", "13533116 47 12319469757610357862", "13673619 4 17894627063307626157", "13685833 64 18272652342212997998", "13782708 43 17750809924693316627", "13885169 127 18343021065100247075", "13914758 101 17989210309077237131", "14028597 1 17749662970571614672", "14068700 675 18343867710180604257", "14170010 4 18343580780352145681", "14251764 18 17132114645416971298", "14849402 71 18262522631828330877", "14955137 171 18412263973183329815", "15021287 119 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18116147775427055997", "3178227 256 18336839666663913323", "4073 2 18339640161070970074", "4144715 1 18263084486786020971", "4325135 7 12895353291973708627", "437815 12 18334577949348254245", "5219985 9 18334574629502207796", "5486654 2 9007052483251120130", "6086070 43 18116124772198422301", "6371380 46 18040434421374914923", "9663363 56 18408598159173728378" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56336, 10, -2 }, { 2146, 10, -2 }, { 33, 10, -1 }, { 107, 10, -2 }, { 896, 10, -2 }, { 629, 10, -2 }, { -1, 10, -2 }, { -1342, 10, -2 }, { -41, 10, -2 }, { -192, 10, -2 }, { 97, 10, -2 }, { -39, 10, -2 }, { 6, 10, -2 }, { 49, 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 { 1228068, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3065, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 15, 10, 22, 20, 14, 19, 21, 9, 13, 7, 8, 2, 18, 11, 6, 5, 3, 12, 4, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.06", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.5", "5 -0.09", "6 0.14", "7 0.33", "8 -0.18", "9 0.03" } }, { 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 { 6, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 2 3 21 anion", "5 1 4 7 12 13 rings", "6 12 13 19 20 22 23 rings", "6 18 24 25 26 27 28 rings", "6 9 11 14 15 16 17 rings" } } }, count { heavy-atom 28, 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 1 } } }