PC-Compounds ::= { { id { id cid 213536 }, 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 }, element { n, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 2, 4, 18, 3, 5, 14, 6, 15, 16, 7, 8, 17, 19, 20, 21, 9, 10, 22, 23, 24, 25, 26, 27, 11, 28, 12, 29, 13, 30, 13, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 5, below 14, parity any, type tetrahedral } }, 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 }, conformers { { x { { -23716, 10, -4 }, { -10867, 10, -4 }, { 348, 10, -4 }, { -34362, 10, -4 }, { -11951, 10, -4 }, { 14078, 10, -4 }, { -31498, 10, -4 }, { -47683, 10, -4 }, { 21732, 10, -4 }, { 18772, 10, -4 }, { 34416, 10, -4 }, { 31455, 10, -4 }, { 39277, 10, -4 }, { -8344, 10, -4 }, { 312, 10, -4 }, { -1566, 10, -4 }, { -35723, 10, -4 }, { -25805, 10, -4 }, { -18055, 10, -4 }, { -15965, 10, -4 }, { -214, 10, -3 }, { -40483, 10, -4 }, { -28578, 10, -4 }, { -2375, 10, -3 }, { -49869, 10, -4 }, { -5591, 10, -3 }, { -47685, 10, -4 }, { 18112, 10, -4 }, { 12748, 10, -4 }, { 40518, 10, -4 }, { 35239, 10, -4 }, { 49154, 10, -4 } }, y { { -859, 10, -4 }, { -3256, 10, -4 }, { -3776, 10, -4 }, { 501, 10, -4 }, { -16212, 10, -4 }, { -1016, 10, -4 }, { 12232, 10, -4 }, { 2351, 10, -4 }, { -11569, 10, -4 }, { 12017, 10, -4 }, { -9021, 10, -4 }, { 14564, 10, -4 }, { 4044, 10, -4 }, { 499, 10, -3 }, { -13441, 10, -4 }, { 3694, 10, -4 }, { -8579, 10, -4 }, { -8528, 10, -4 }, { -15136, 10, -4 }, { -24453, 10, -4 }, { -19409, 10, -4 }, { 14788, 10, -4 }, { 21231, 10, -4 }, { 9974, 10, -4 }, { -6178, 10, -4 }, { 3196, 10, -4 }, { 11414, 10, -4 }, { -218, 10, -2 }, { 20281, 10, -4 }, { -17214, 10, -4 }, { 24738, 10, -4 }, { 6027, 10, -4 } }, z { { 6951, 10, -4 }, { 314, 10, -4 }, { 1085, 10, -3 }, { -2848, 10, -4 }, { -7728, 10, -4 }, { 5208, 10, -4 }, { -12179, 10, -4 }, { 4351, 10, -4 }, { 507, 10, -4 }, { 4829, 10, -4 }, { -4709, 10, -4 }, { -389, 10, -4 }, { -5157, 10, -4 }, { -6429, 10, -4 }, { 16072, 10, -4 }, { 1869, 10, -3 }, { -8808, 10, -4 }, { 13341, 10, -4 }, { -16746, 10, -4 }, { -1718, 10, -4 }, { -11355, 10, -4 }, { -17923, 10, -4 }, { -6642, 10, -4 }, { -19569, 10, -4 }, { 10877, 10, -4 }, { -2835, 10, -4 }, { 10514, 10, -4 }, { 904, 10, -4 }, { 8491, 10, -4 }, { -8398, 10, -4 }, { -744, 10, -4 }, { -9214, 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 "0003422000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 218357, 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 { 20297, 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 { "10498660 4 17458897137860239693", "11031198 65 18186524302058286890", "11132069 177 14273456981013907123", "11471102 20 18412266134053000632", "11471102 22 8142090870666809060", "11715629 250 18187916300668789748", "12815109 37 13830130581227281288", "12932764 1 18260819406400706027", "13081056 2 18187083953376630597", "13693222 15 11097850787494834719", "14115302 16 17561366201235448838", "14252887 29 7853582318226432688", "14350558 41 11455888095942235593", "14993402 34 17917999373309918214", "15775835 57 18411419535368387015", "177051 138 9223236251553448584", "17834072 14 10735876170921448511", "18186145 218 18343016688032453379", "18619055 16 18202845469835503778", "20281407 28 12895079530457366544", "20528008 55 8862939468175423933", "20645476 183 18131348656518537903", "20645477 56 18338513157077275344", "20645477 70 18271813384781508854", "20871999 31 18129657646511230983", "21119208 17 18202568384299382966", "22485316 2 13614520748924610948", "231179 274 18260263045053580860", "23402539 116 17275104998579436616", "23402655 69 18343022185622416172", "25 1 18408324380367007506", "276578 36 15864066568447655152", "3060560 45 18343022177333240302", "4028521 119 18113891637748499309", "4047638 21 18335704953130166394", "522135 26 18342459222704835290", "5281201 14 18335143050853548396", "5374978 207 10809340048852755927", "58051976 100 18271809080939285903", "69090 78 18412823612023200431", "74978 22 17560795597333730051", "93112 12 18272651285370935734", "9882013 296 13912322374038647493" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 835, 10, -2 }, { 142, 10, -2 }, { 99, 10, -2 }, { 425, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 183, 10, -2 }, { 104, 10, -2 }, { -57, 10, -2 }, { 27, 10, -2 }, { 37, 10, -2 }, { 4, 10, -2 }, { 32, 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 { 522161, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1574, 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 { 3, 15, 13, 2, 11, 9, 10, 4, 16, 6, 8, 1, 12, 14, 7, 5, 17, 18, 19, 20 } } } } }, 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 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "18 0.36", "2 0.27", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "31 0.15", "32 0.15", "4 0.27", "6 -0.14", "9 -0.15" } }, { 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 1 cation", "1 1 donor", "3 4 7 8 hydrophobe", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }