PC-Compound ::= { id { id cid 4788586 }, 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 }, element { cl, s, o, o, o, n, n, 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, 2, 2, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 4, 5, 7, 16, 13, 8, 13, 31, 14, 15, 9, 10, 22, 11, 23, 24, 12, 25, 26, 12, 27, 28, 29, 30, 14, 32, 33, 34, 35, 36, 17, 18, 19, 37, 20, 38, 21, 21, 39, 40 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 35137, 10, -4 }, { 19587, 10, -4 }, { -22857, 10, -4 }, { 25694, 10, -4 }, { 19213, 10, -4 }, { -28489, 10, -4 }, { 3675, 10, -4 }, { -42745, 10, -4 }, { -46907, 10, -4 }, { -50418, 10, -4 }, { -47627, 10, -4 }, { -50301, 10, -4 }, { -19661, 10, -4 }, { -5416, 10, -4 }, { 2419, 10, -4 }, { 28146, 10, -4 }, { 28194, 10, -4 }, { 34594, 10, -4 }, { 34932, 10, -4 }, { 41332, 10, -4 }, { 415, 10, -2 }, { -45709, 10, -4 }, { -56878, 10, -4 }, { -40062, 10, -4 }, { -4616, 10, -3 }, { -6079, 10, -3 }, { -55403, 10, -4 }, { -38095, 10, -4 }, { -42364, 10, -4 }, { -59785, 10, -4 }, { -24768, 10, -4 }, { -3958, 10, -4 }, { -3563, 10, -4 }, { -7604, 10, -4 }, { 9419, 10, -4 }, { 4316, 10, -4 }, { 23026, 10, -4 }, { 34546, 10, -4 }, { 46436, 10, -4 }, { 46787, 10, -4 } }, y { { -33464, 10, -4 }, { 17579, 10, -4 }, { 22275, 10, -4 }, { 28773, 10, -4 }, { 17515, 10, -4 }, { -103, 10, -4 }, { 14994, 10, -4 }, { 125, 10, -3 }, { -955, 10, -4 }, { -9635, 10, -4 }, { -16125, 10, -4 }, { -21662, 10, -4 }, { 10604, 10, -4 }, { 6161, 10, -4 }, { 13331, 10, -4 }, { 2937, 10, -4 }, { -8081, 10, -4 }, { 2836, 10, -4 }, { -19612, 10, -4 }, { -8697, 10, -4 }, { -1992, 10, -3 }, { 11215, 10, -4 }, { 3305, 10, -4 }, { 3554, 10, -4 }, { -12063, 10, -4 }, { -6416, 10, -4 }, { -19074, 10, -4 }, { -20021, 10, -4 }, { -28678, 10, -4 }, { -27114, 10, -4 }, { -9455, 10, -4 }, { -4223, 10, -4 }, { 6759, 10, -4 }, { 16168, 10, -4 }, { 19915, 10, -4 }, { 2967, 10, -4 }, { -7912, 10, -4 }, { 11447, 10, -4 }, { -8942, 10, -4 }, { -28838, 10, -4 } }, z { { -14361, 10, -4 }, { -4915, 10, -4 }, { -1812, 10, -4 }, { 2017, 10, -4 }, { -19423, 10, -4 }, { -4599, 10, -4 }, { 1402, 10, -4 }, { -2892, 10, -4 }, { 11595, 10, -4 }, { -10304, 10, -4 }, { 13114, 10, -4 }, { -884, 10, -4 }, { -3913, 10, -4 }, { -6047, 10, -4 }, { 16163, 10, -4 }, { 182, 10, -4 }, { -817, 10, -3 }, { 12412, 10, -4 }, { -415, 10, -3 }, { 16432, 10, -4 }, { 8152, 10, -4 }, { -634, 10, -3 }, { 13264, 10, -4 }, { 1885, 10, -3 }, { -20093, 10, -4 }, { -11861, 10, -4 }, { 20231, 10, -4 }, { 16875, 10, -4 }, { -3698, 10, -4 }, { -1338, 10, -4 }, { -5983, 10, -4 }, { -2884, 10, -4 }, { -16817, 10, -4 }, { 19496, 10, -4 }, { 21384, 10, -4 }, { 19095, 10, -4 }, { -17724, 10, -4 }, { 19019, 10, -4 }, { 26016, 10, -4 }, { 11418, 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 "0049116A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 316072, 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 { 30466, 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 8358244960708569358", "11089746 13 8790885155545114968", "11405975 8 18335984190740769209", "11595378 159 15841560660490968147", "11796584 16 18187919556733950555", "12107183 9 17985002405416689897", "12596602 18 16200145534435252971", "12633257 1 14907600265226380710", "12769317 202 8574425413866227830", "12892183 10 17632003157636399792", "13255334 9 18261116304816233123", "13533116 47 18200594821642993507", "13544653 18 18201714011924358557", "13583140 156 17560217168323910049", "13675066 3 18059287678172798809", "13911882 115 18343300345348857914", "13965767 371 11095593426205072166", "1420 369 18410011031209264515", "14251740 57 18060142024530548358", "14251751 18 18335134280540989843", "14251764 30 17558004852946593446", "14252887 29 18271801294516720098", "14341114 328 15697701680252213834", "14848178 5 18410568492352867115", "14848178 96 9943806685869362307", "14863182 85 18341614841510314646", "15210252 30 11023818518219969298", "15239154 128 10231758890185099555", "15342816 4 17895189940494288786", "15422964 175 18198053691003667212", "17134986 127 10881693398997754336", "17857418 61 18200304537530070879", "17859628 70 18342462560205803726", "193927 3 18336270054572292899", "20281475 54 18341617044559628717", "20403669 9 18335137579440071147", "20626108 58 18113890521135935080", "20645477 70 18261390091442397885", "20775530 9 18124038923034580966", "21315759 227 18260823778720066079", "21315764 119 15864896635413392555", "23559900 14 18040426724698522429", "239999 70 17968656132985726736", "2838139 119 8069736382614485506", "3117164 225 17986685766087333369", "312423 11 18334307456566483453", "316301 35 18195242214123842730", "341906 21 12535623869279941131", "34797466 226 16226609727644400183", "44062 13 18116431436609808173", "4463277 69 18333728018090707589", "5104073 3 18412265051869416521", "5352402 22 18272369763186787427", "574716 61 13118292511547377011", "6433294 58 18339364187699172671", "7808743 9 11455015092880309378", "90127 26 12031525319011975725", "960060 61 15791734087517469198", "9709674 26 18260551155823335739", "9841814 1 17703793673011606280" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41032, 10, -2 }, { 1202, 10, -2 }, { 311, 10, -2 }, { 153, 10, -2 }, { 1253, 10, -2 }, { 81, 10, -2 }, { 2, 10, -1 }, { 867, 10, -2 }, { 189, 10, -2 }, { -251, 10, -2 }, { -81, 10, -2 }, { -69, 10, -2 }, { 17, 10, -2 }, { 61, 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 { 824636, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 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, 182, 84, 164, 167, 189, 116, 108, 40, 109, 5, 137, 92, 157, 107, 78, 77, 173, 59, 176, 124, 140, 122, 134, 186, 54, 172, 114, 180, 106, 159, 96, 121, 133, 98, 19, 93, 76, 35, 163, 149, 129, 100, 126, 69, 174, 161, 64, 43, 158, 128, 42, 190, 178, 153, 148, 105, 27, 81, 175, 188, 117, 52, 51, 160, 31, 20, 142, 170, 74, 104, 95, 183, 150, 83, 115, 101, 184, 138, 7, 177, 44, 118, 60, 57, 171, 146, 80, 136, 58, 145, 102, 18, 120, 6, 8, 139, 85, 39, 141, 113, 26, 151, 154, 169, 36, 70, 181, 166, 75, 135, 87, 187, 72, 185, 125, 28, 99, 144, 24, 21, 130, 123, 86, 132, 15, 11, 9, 143, 25, 30, 67, 111, 162, 147, 46, 90, 53, 34, 168, 17, 12, 119, 179, 48, 65, 22, 112, 49, 37, 2, 94, 71, 55, 155, 127, 41, 63, 45, 91, 50, 56, 23, 73, 66, 13, 88, 16, 29, 165, 103, 68, 79, 62, 47, 156, 10, 14, 97, 131, 152, 4, 61, 33, 32, 3, 110, 82, 89, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.18", "13 0.57", "14 0.42", "15 0.36", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.18", "2 1.45", "20 -0.15", "21 -0.15", "3 -0.57", "31 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "5 -0.65", "6 -0.73", "7 -0.85", "8 0.3" } }, { 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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 8 9 10 11 12 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 2 } }