PC-Compounds ::= { { id { id cid 2176608 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 11, 12, 14, 18, 19, 8, 9, 12, 18, 19, 20, 16, 19, 37, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 13, 15, 34, 15, 17, 35, 17, 18, 36, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 16, ltop 7, lbottom 18, right 17, rtop 36, rbottom 14, parity opposite, 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 }, conformers { { x { { -47382, 10, -4 }, { -18044, 10, -4 }, { 2544, 10, -4 }, { 43793, 10, -4 }, { -36519, 10, -4 }, { 25462, 10, -4 }, { 21773, 10, -4 }, { -5044, 10, -3 }, { -31085, 10, -4 }, { -51886, 10, -4 }, { -33519, 10, -4 }, { -30967, 10, -4 }, { -36108, 10, -4 }, { -14892, 10, -4 }, { -25666, 10, -4 }, { 9607, 10, -4 }, { -2087, 10, -4 }, { 11658, 10, -4 }, { 31889, 10, -4 }, { 32132, 10, -4 }, { 26852, 10, -4 }, { 43952, 10, -4 }, { 33346, 10, -4 }, { 50445, 10, -4 }, { 45141, 10, -4 }, { -56936, 10, -4 }, { -53642, 10, -4 }, { -20335, 10, -4 }, { -36146, 10, -4 }, { -46235, 10, -4 }, { -62404, 10, -4 }, { -30494, 10, -4 }, { -27685, 10, -4 }, { -46098, 10, -4 }, { -26048, 10, -4 }, { -1846, 10, -4 }, { 23277, 10, -4 }, { 17846, 10, -4 }, { 4821, 10, -3 }, { 29252, 10, -4 }, { 59595, 10, -4 }, { 50197, 10, -4 } }, y { { 29756, 10, -4 }, { -10165, 10, -4 }, { 378, 10, -4 }, { -20395, 10, -4 }, { 414, 10, -3 }, { -5608, 10, -4 }, { -27611, 10, -4 }, { 6977, 10, -4 }, { 12936, 10, -4 }, { 21779, 10, -4 }, { 27487, 10, -4 }, { -8184, 10, -4 }, { -19484, 10, -4 }, { -22886, 10, -4 }, { -29037, 10, -4 }, { -22038, 10, -4 }, { -28406, 10, -4 }, { -7483, 10, -4 }, { -17893, 10, -4 }, { 6984, 10, -4 }, { 16834, 10, -4 }, { 949, 10, -3 }, { 29103, 10, -4 }, { 2176, 10, -3 }, { 31566, 10, -4 }, { 4339, 10, -4 }, { 1184, 10, -4 }, { 1145, 10, -3 }, { 10691, 10, -4 }, { 24455, 10, -4 }, { 24204, 10, -4 }, { 34092, 10, -4 }, { 3028, 10, -3 }, { -20866, 10, -4 }, { -39139, 10, -4 }, { -39209, 10, -4 }, { -37472, 10, -4 }, { 15166, 10, -4 }, { 2217, 10, -4 }, { 36719, 10, -4 }, { 23709, 10, -4 }, { 4112, 10, -3 } }, z { { 5298, 10, -4 }, { 2396, 10, -4 }, { -2747, 10, -4 }, { 4495, 10, -4 }, { 135, 10, -3 }, { 351, 10, -4 }, { 3722, 10, -4 }, { -2357, 10, -4 }, { 11747, 10, -4 }, { -5666, 10, -4 }, { 7863, 10, -4 }, { -1285, 10, -4 }, { -7192, 10, -4 }, { -1202, 10, -4 }, { -714, 10, -3 }, { 1387, 10, -4 }, { 114, 10, -3 }, { -823, 10, -4 }, { 3129, 10, -4 }, { -1047, 10, -4 }, { -9435, 10, -4 }, { 5972, 10, -4 }, { -10795, 10, -4 }, { 4611, 10, -4 }, { -3773, 10, -4 }, { 6076, 10, -4 }, { -11083, 10, -4 }, { 13238, 10, -4 }, { 21214, 10, -4 }, { -14676, 10, -4 }, { -7483, 10, -4 }, { 16051, 10, -4 }, { -994, 10, -4 }, { -11071, 10, -4 }, { -10977, 10, -4 }, { 2548, 10, -4 }, { 5501, 10, -4 }, { -15265, 10, -4 }, { 12816, 10, -4 }, { -17369, 10, -4 }, { 10128, 10, -4 }, { -483, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0021366000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746151, 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 { 50785, 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 { "10670039 82 18193006026505287772", "10937287 8 18411140225429869683", "1100329 8 18338797793540169634", "12107183 9 18335970979468625722", "12788726 201 17687762944018356148", "12978246 48 18337114569887064585", "13140716 1 18335139756613930906", "13583140 156 17823147718091871683", "13617811 41 18339629123653891809", "13965767 371 18040711442090464908", "14117953 113 17979354162112680629", "14251764 38 18410858771547960000", "14251764 75 18342187635234074505", "14466204 15 18268142248880068920", "14739800 52 18127393752486255144", "14767858 380 18271227414472742397", "14848178 96 18411135827035387456", "14932702 115 18060137669375551889", "15475509 8 18054803788815436574", "17810953 82 18337112267531249813", "17834072 32 18411421674604913693", "20567600 9 18262530272854089028", "20715895 44 18267298721281421561", "20739085 24 18040436577532445110", "21033648 144 18260821584186385599", "21033648 29 16660919977205853839", "21033650 10 18050591795833794436", "21049683 271 17904755932723430383", "21304253 13 18267015069357652642", "21315764 268 18189330178602451109", "21864079 5 18410295817426535747", "22393880 68 18271252706865468860", "23559900 14 18059574642466185190", "245318 6 18114478845397828893", "335352 9 18338515214836485534", "338550 245 18335143094183321572", "350125 39 18335983074112134172", "38570 142 16735817816259082964", "469060 322 17904223746923976683", "474 4 18260546748939106626", "5048184 11 18410862074557632929", "5104073 3 18259701202975291547", "6299153 45 18408878530533599120", "6328613 192 18335712620205959206", "6371009 1 18124299528996938577", "7064713 232 18336539525469196556", "7288768 16 17967816093354458283", "7808743 9 18340766035127997737", "9980921 221 18054823747708199308", "9981440 41 18263643033812862818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47607, 10, -2 }, { 1192, 10, -2 }, { 459, 10, -2 }, { 89, 10, -2 }, { 66, 10, -2 }, { 41, 10, -2 }, { 2, 10, -2 }, { 1009, 10, -2 }, { -2, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { 6, 10, -2 }, { 33, 10, -2 }, { -176, 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 { 1046216, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2549, 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, 3, 11, 5, 10, 8, 9, 6, 4, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.56", "10 0.28", "11 0.28", "12 0.22", "13 -0.15", "14 0.09", "15 -0.15", "16 0.12", "17 -0.11", "18 0.62", "19 0.69", "2 -0.28", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.82", "6 -0.24", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 46, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 2 12 13 14 15 rings", "5 6 7 16 18 19 rings", "6 1 5 8 9 10 11 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 25, 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 2 } } }