PC-Compounds ::= { { id { id cid 44825307 }, 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, n, n, n, 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 }, charge { { aid 1, value 1 }, { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27 }, aid2 { 2, 3, 6, 13, 23, 27, 9, 10, 11, 12, 14, 17, 23, 43, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 18, 21, 22, 16, 17, 19, 36, 20, 20, 37, 23, 38, 39, 40, 24, 41, 25, 42, 26, 44, 26, 45, 27, 46 }, order { single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, 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 { { -2034, 10, -3 }, { -22419, 10, -4 }, { -24114, 10, -4 }, { -54779, 10, -4 }, { 73757, 10, -4 }, { -3999, 10, -4 }, { 20684, 10, -4 }, { -47179, 10, -4 }, { -667, 10, -4 }, { 1732, 10, -4 }, { 14491, 10, -4 }, { 16924, 10, -4 }, { -28355, 10, -4 }, { 33304, 10, -4 }, { -38565, 10, -4 }, { -32324, 10, -4 }, { -40793, 10, -4 }, { -30664, 10, -4 }, { -43831, 10, -4 }, { -36981, 10, -4 }, { 44133, 10, -4 }, { 35048, 10, -4 }, { -49414, 10, -4 }, { 56708, 10, -4 }, { 47623, 10, -4 }, { 58453, 10, -4 }, { 71566, 10, -4 }, { -4612, 10, -4 }, { -4905, 10, -4 }, { -708, 10, -4 }, { -2306, 10, -4 }, { 1855, 10, -3 }, { 16723, 10, -4 }, { 20794, 10, -4 }, { 21139, 10, -4 }, { -30625, 10, -4 }, { -27546, 10, -4 }, { -35831, 10, -4 }, { -51913, 10, -4 }, { -38766, 10, -4 }, { 4317, 10, -3 }, { 26703, 10, -4 }, { -49816, 10, -4 }, { 65059, 10, -4 }, { 48744, 10, -4 }, { 79737, 10, -4 } }, y { { 26829, 10, -4 }, { 36619, 10, -4 }, { 29614, 10, -4 }, { -40491, 10, -4 }, { -27754, 10, -4 }, { 21699, 10, -4 }, { 8028, 10, -4 }, { -23475, 10, -4 }, { 10394, 10, -4 }, { 19471, 10, -4 }, { 9198, 10, -4 }, { 18351, 10, -4 }, { 11889, 10, -4 }, { 2034, 10, -4 }, { -8919, 10, -4 }, { 2656, 10, -4 }, { -11237, 10, -4 }, { 943, 10, -3 }, { -20425, 10, -4 }, { -2299, 10, -4 }, { 9202, 10, -4 }, { -11119, 10, -4 }, { -29705, 10, -4 }, { 3216, 10, -4 }, { -17103, 10, -4 }, { -9936, 10, -4 }, { -1617, 10, -3 }, { 985, 10, -4 }, { 12126, 10, -4 }, { 27829, 10, -4 }, { 10257, 10, -4 }, { 1806, 10, -3 }, { 549, 10, -4 }, { 15934, 10, -4 }, { 2801, 10, -3 }, { 4362, 10, -4 }, { 16597, 10, -4 }, { -25531, 10, -4 }, { -1731, 10, -3 }, { -4226, 10, -4 }, { 19505, 10, -4 }, { -16916, 10, -4 }, { -27271, 10, -4 }, { 8938, 10, -4 }, { -2737, 10, -3 }, { -10001, 10, -4 } }, z { { 401, 10, -3 }, { -644, 10, -3 }, { 17699, 10, -4 }, { 3729, 10, -4 }, { 1305, 10, -4 }, { 3687, 10, -4 }, { 819, 10, -4 }, { -10606, 10, -4 }, { 12812, 10, -4 }, { -9886, 10, -4 }, { 14098, 10, -4 }, { -8909, 10, -4 }, { -904, 10, -4 }, { 32, 10, -4 }, { 46, 10, -2 }, { 8825, 10, -4 }, { -8949, 10, -4 }, { -1457, 10, -3 }, { 12572, 10, -4 }, { -18749, 10, -4 }, { -5061, 10, -4 }, { 4337, 10, -4 }, { 1724, 10, -4 }, { -5845, 10, -4 }, { 3552, 10, -4 }, { -1537, 10, -4 }, { -2346, 10, -4 }, { 8833, 10, -4 }, { 22754, 10, -4 }, { -16516, 10, -4 }, { -14217, 10, -4 }, { 19143, 10, -4 }, { 20448, 10, -4 }, { -18885, 10, -4 }, { -5847, 10, -4 }, { 19399, 10, -4 }, { -22123, 10, -4 }, { 17993, 10, -4 }, { 19237, 10, -4 }, { -29264, 10, -4 }, { -8364, 10, -4 }, { 82, 10, -2 }, { -19621, 10, -4 }, { -9804, 10, -4 }, { 6936, 10, -4 }, { -646, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFADB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752904, 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 { 45763, 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 { "10391435 84 18338221705561247642", "105312 117 13551198757895605736", "10622 236 18187912946626957810", "10928967 22 17917425466689742814", "11135609 201 8069759515851531559", "11370993 144 11095894756499373480", "117089 54 18191876827842730011", "11756154 5 18337666533377686618", "11796584 16 18269556027543438180", "11809386 21 18339357470501593106", "12107183 9 18269572671084887025", "12592606 108 18339361994110386795", "12633257 1 15769497655010439933", "12760667 363 18342172280909866711", "13103583 49 17631748169870586123", "1361 4 18410859876241434614", "13631057 29 18411136939774425322", "13690498 29 17894625968270164167", "13782708 43 18201435840806516910", "14211702 104 18272375214191727222", "14251740 79 18186803573511118315", "14251751 18 18343300353996282074", "14251764 30 18266179620460743731", "14347332 77 18335420179281033779", "14844126 61 17988639662716383681", "14866123 147 18412549800085531313", "14931854 50 17821998844247122411", "14950920 106 16415475008199443691", "15250474 111 18043520625997025298", "15513586 35 13181582633824296435", "17492 89 18337672017823751884", "17627616 140 17822562794527355162", "17780758 139 17703793591628228105", "18927931 339 18131070402798674876", "19319366 153 17547298164643825037", "19958102 18 17458344165274147826", "20775438 99 17257074399971064891", "20775530 9 18264476451200678899", "21033650 10 16226318218859708444", "21054139 6 18187083928329708442", "21307412 95 18336251436886441855", "22393880 68 17603853516418028637", "23379529 103 18116717520023494147", "23402539 116 17968946258686311612", "23559900 14 18340193159295022696", "270888 7 9078852770135769779", "2748736 6 9006790751922999990", "2838139 119 8142085338633049618", "329604 57 18409168844041392478", "397830 11 18130492082222768872", "4015057 19 17676786322556139596", "439807 62 18335421296300149895", "46194498 28 17242731137267148983", "463206 1 18194683902539772955", "474113 269 17915736682383305111", "484985 159 18411702067729959299", "5104073 3 17989488511563369952", "531348 171 17314782993471478916", "5486654 36 18202285792705509633", "6201460 15 17051321672100020335", "6431902 208 18412542102718711830", "6669772 16 17618790596984016044", "7226269 152 10809345525263443910", "7495541 125 17846211151637892912", "7970288 3 18267022941399904575", "9980921 52 17337585005418734439" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 1631, 10, -2 }, { 396, 10, -2 }, { 136, 10, -2 }, { 229, 10, -1 }, { 85, 10, -2 }, { 4, 10, -2 }, { 1799, 10, -2 }, { 167, 10, -2 }, { -488, 10, -2 }, { -44, 10, -2 }, { -141, 10, -2 }, { -39, 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 { 1122106, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2876, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 31, 4, 5, 33, 36, 12, 37, 17, 27, 22, 45, 50, 29, 46, 11, 21, 49, 43, 28, 51, 15, 9, 48, 38, 40, 25, 18, 42, 24, 13, 19, 6, 52, 23, 20, 35, 2, 14, 16, 32, 44, 7, 47, 8, 53, 10, 39, 34, 30, 3, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.36", "11 0.37", "12 0.37", "13 -0.01", "14 0.1", "15 -0.14", "16 -0.15", "17 0.12", "18 -0.15", "19 0.2", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.15", "26 0.09", "27 0.42", "3 -0.65", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.06", "5 -0.57", "6 -0.85", "7 -0.84", "8 -0.55", "9 0.36" } }, { 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 { 56, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 donor", "5 8 15 17 19 23 rings", "6 13 15 16 17 18 20 rings", "6 14 21 22 24 25 26 rings", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }