PC-Compounds ::= { { id { id cid 67788932 }, 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 }, element { s, o, o, o, o, o, n, n, n, 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, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 14, 12, 16, 17, 38, 17, 27, 46, 10, 12, 13, 11, 16, 30, 18, 36, 37, 11, 28, 12, 29, 15, 17, 15, 31, 32, 19, 18, 20, 33, 21, 34, 22, 23, 24, 35, 25, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 16, bottom 20, below 33, parity any, type tetrahedral }, planar { left 19, ltop 15, lbottom 34, right 21, rtop 24, rbottom 35, 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 }, conformers { { x { { 15848, 10, -4 }, { 16713, 10, -4 }, { -20698, 10, -4 }, { 38219, 10, -4 }, { 43037, 10, -4 }, { -50757, 10, -4 }, { 18861, 10, -4 }, { -10701, 10, -4 }, { -44815, 10, -4 }, { 8334, 10, -4 }, { 3124, 10, -4 }, { 13701, 10, -4 }, { 29665, 10, -4 }, { 25598, 10, -4 }, { 32945, 10, -4 }, { -21658, 10, -4 }, { 37747, 10, -4 }, { -35019, 10, -4 }, { 43909, 10, -4 }, { -3923, 10, -3 }, { 55718, 10, -4 }, { -41279, 10, -4 }, { -41057, 10, -4 }, { 58869, 10, -4 }, { -45156, 10, -4 }, { -44934, 10, -4 }, { -46984, 10, -4 }, { 1735, 10, -4 }, { 5125, 10, -4 }, { -12577, 10, -4 }, { 18905, 10, -4 }, { 32759, 10, -4 }, { -33982, 10, -4 }, { 42277, 10, -4 }, { 6349, 10, -3 }, { -53709, 10, -4 }, { -41801, 10, -4 }, { 43388, 10, -4 }, { -39889, 10, -4 }, { -39557, 10, -4 }, { 54434, 10, -4 }, { 69278, 10, -4 }, { 60636, 10, -4 }, { -46734, 10, -4 }, { -46331, 10, -4 }, { -51546, 10, -4 } }, y { { 10347, 10, -4 }, { 18294, 10, -4 }, { 21356, 10, -4 }, { -17538, 10, -4 }, { 4578, 10, -4 }, { -37527, 10, -4 }, { 5743, 10, -4 }, { 17478, 10, -4 }, { 25737, 10, -4 }, { 6695, 10, -4 }, { 18793, 10, -4 }, { 14673, 10, -4 }, { -2426, 10, -4 }, { -5101, 10, -4 }, { -8046, 10, -4 }, { 18895, 10, -4 }, { -4403, 10, -4 }, { 16864, 10, -4 }, { -17352, 10, -4 }, { 2324, 10, -4 }, { -15955, 10, -4 }, { -4749, 10, -4 }, { -3996, 10, -4 }, { -4698, 10, -4 }, { -1814, 10, -3 }, { -17386, 10, -4 }, { -24459, 10, -4 }, { -2073, 10, -4 }, { 2873, 10, -3 }, { 15347, 10, -4 }, { -13442, 10, -4 }, { -4086, 10, -4 }, { 20096, 10, -4 }, { -25674, 10, -4 }, { -23317, 10, -4 }, { 25044, 10, -4 }, { 35424, 10, -4 }, { -19355, 10, -4 }, { 38, 10, -4 }, { 1336, 10, -4 }, { 5023, 10, -4 }, { -2204, 10, -4 }, { -7789, 10, -4 }, { -23599, 10, -4 }, { -22193, 10, -4 }, { -40266, 10, -4 } }, z { { 23899, 10, -4 }, { -21931, 10, -4 }, { 1585, 10, -3 }, { -15987, 10, -4 }, { -19259, 10, -4 }, { -1388, 10, -4 }, { -2071, 10, -4 }, { -4708, 10, -4 }, { 3116, 10, -4 }, { 7884, 10, -4 }, { -17, 10, -3 }, { -10798, 10, -4 }, { -896, 10, -4 }, { 2406, 10, -3 }, { 10994, 10, -4 }, { 3838, 10, -4 }, { -13053, 10, -4 }, { -3223, 10, -4 }, { 12933, 10, -4 }, { -2736, 10, -4 }, { 695, 10, -3 }, { -14583, 10, -4 }, { 9564, 10, -4 }, { -234, 10, -3 }, { -1413, 10, -3 }, { 10018, 10, -4 }, { -183, 10, -3 }, { 7827, 10, -4 }, { 4012, 10, -4 }, { -14478, 10, -4 }, { 26462, 10, -4 }, { 32294, 10, -4 }, { -13657, 10, -4 }, { 1972, 10, -3 }, { 8803, 10, -4 }, { -1822, 10, -4 }, { 2082, 10, -4 }, { -24126, 10, -4 }, { -24239, 10, -4 }, { 18912, 10, -4 }, { -3, 10, -4 }, { 451, 10, -4 }, { -12678, 10, -4 }, { -23392, 10, -4 }, { 19663, 10, -4 }, { 7911, 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 "040A608400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1097053, 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 { 66286, 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 { "10042902 136 18409443708746988395", "10498660 4 11458412527996349439", "10622 236 18114730577889811203", "10928967 22 18269558406840068167", "10981352 41 17630879611662331551", "11135609 12 18341907276895404715", "11315621 136 17896320383912288067", "11370993 144 15841279146912032277", "11545043 162 17988637484761581657", "11720765 8 13120485951155235160", "11796584 16 18341614754919956340", "12553582 1 17241038804294480889", "12616971 3 17531534165677347704", "12633257 1 15626225770883351359", "12969540 114 15213025929441846984", "13583140 156 16916773055343953021", "13782708 43 18130505211795971574", "14251751 18 18343300370691166546", "14480069 147 17749117707568012947", "14848178 5 18410003338669720863", "14950920 106 15554167077387108011", "15163728 17 8070032198265341177", "15274700 34 16414631731270382463", "15537594 2 18041287577936304937", "20626108 58 18334570252703712160", "20739085 24 14549023169784698304", "21054139 6 18114180839650976170", "21133410 62 14231758431865053518", "22393880 68 16370721556428011417", "23559900 14 18271515455722024169", "24771293 8 17894914045213619100", "2838139 119 11242269458540691762", "3004659 81 18114452462035792303", "3383291 50 18273209786809500335", "339767 52 18410848837457507295", "3459 110 15554156056352755709", "3737641 26 17202502017073592086", "4015057 19 17022915561736362268", "4098825 35 14418126280433155281", "439807 62 17968380147584394979", "44062 13 18334008389988719397", "508706 21 18343302540103520375", "5104073 3 18202563999148830657", "57307002 182 13973397037112047635", "574716 61 17603589629548478125", "57724786 102 9942713780307131879", "602551 16 18201431463543641902", "6431902 208 18409445912150107411", "7495541 125 18201148889561764568", "7970288 3 18337669832091982867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51521, 10, -2 }, { 1362, 10, -2 }, { 295, 10, -2 }, { 201, 10, -2 }, { 75, 10, -2 }, { 9, 10, -1 }, { 23, 10, -2 }, { 968, 10, -2 }, { -142, 10, -2 }, { 432, 10, -2 }, { -2, 10, -2 }, { -167, 10, -2 }, { -21, 10, -2 }, { -102, 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 { 1099794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2866, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 16, 3, 11, 12, 5, 7, 20, 6, 2, 15, 9, 19, 17, 4, 8, 18, 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 { "38", "1 -0.45", "10 0.44", "11 0.28", "12 0.58", "13 0.12", "14 0.37", "15 -0.14", "16 0.57", "17 0.71", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.29", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.08", "3 -0.57", "30 0.37", "34 0.15", "35 0.15", "36 0.36", "37 0.36", "38 0.5", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "45 0.15", "46 0.45", "5 -0.57", "6 -0.53", "7 -0.39", "8 -0.65", "9 -0.99" } }, { 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 { 66, 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 { "13", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "1 9 cation", "1 9 donor", "3 4 5 17 anion", "4 7 10 11 12 rings", "6 1 7 10 13 14 15 rings", "6 20 22 23 25 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }