PC-Compounds ::= { { id { id cid 10782450 }, 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, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 6, 8, 9, 8, 16, 10, 16, 7, 8, 10, 7, 11, 12, 14, 15, 13, 26, 27, 28, 29, 30, 31, 17, 18, 32, 19, 33, 34, 21, 22, 20, 35, 20, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { double, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -30014, 10, -4 }, { 19728, 10, -4 }, { 12816, 10, -4 }, { -10795, 10, -4 }, { -1728, 10, -4 }, { 13791, 10, -4 }, { 49, 10, -3 }, { 10428, 10, -4 }, { 33185, 10, -4 }, { -12555, 10, -4 }, { 2128, 10, -3 }, { -9542, 10, -4 }, { -25861, 10, -4 }, { 37059, 10, -4 }, { 42442, 10, -4 }, { 1611, 10, -4 }, { -35727, 10, -4 }, { 50481, 10, -4 }, { 55863, 10, -4 }, { 59882, 10, -4 }, { -31887, 10, -4 }, { -48322, 10, -4 }, { -41119, 10, -4 }, { -57554, 10, -4 }, { -53952, 10, -4 }, { 27887, 10, -4 }, { 14624, 10, -4 }, { 27365, 10, -4 }, { -4961, 10, -4 }, { -15838, 10, -4 }, { -15987, 10, -4 }, { 29827, 10, -4 }, { 39433, 10, -4 }, { 2687, 10, -4 }, { 5361, 10, -3 }, { 63185, 10, -4 }, { 70332, 10, -4 }, { -22025, 10, -4 }, { -51401, 10, -4 }, { -3832, 10, -3 }, { -67549, 10, -4 }, { -61141, 10, -4 } }, y { { -6382, 10, -4 }, { 3269, 10, -4 }, { -19591, 10, -4 }, { -23163, 10, -4 }, { -1379, 10, -4 }, { 14993, 10, -4 }, { 12412, 10, -4 }, { -6785, 10, -4 }, { 176, 10, -3 }, { -10139, 10, -4 }, { 27725, 10, -4 }, { 22299, 10, -4 }, { -6077, 10, -4 }, { 3511, 10, -4 }, { -1496, 10, -4 }, { -27029, 10, -4 }, { -1304, 10, -4 }, { 1975, 10, -4 }, { -3033, 10, -4 }, { -1298, 10, -4 }, { -666, 10, -4 }, { 23, 10, -2 }, { 3804, 10, -4 }, { 677, 10, -3 }, { 7522, 10, -4 }, { 27602, 10, -4 }, { 36347, 10, -4 }, { 29515, 10, -4 }, { 31358, 10, -4 }, { 18187, 10, -4 }, { 25237, 10, -4 }, { 6056, 10, -4 }, { -2878, 10, -4 }, { -37523, 10, -4 }, { 3325, 10, -4 }, { -5581, 10, -4 }, { -2495, 10, -4 }, { -3474, 10, -4 }, { 1822, 10, -4 }, { 439, 10, -3 }, { 9668, 10, -4 }, { 11004, 10, -4 } }, z { { -22159, 10, -4 }, { -1842, 10, -4 }, { 1478, 10, -4 }, { -3271, 10, -4 }, { -5855, 10, -4 }, { -5763, 10, -4 }, { -8314, 10, -4 }, { -1845, 10, -4 }, { 163, 10, -3 }, { -6494, 10, -4 }, { -6767, 10, -4 }, { -12796, 10, -4 }, { -10479, 10, -4 }, { 14837, 10, -4 }, { -8178, 10, -4 }, { 465, 10, -4 }, { -381, 10, -4 }, { 18311, 10, -4 }, { -4703, 10, -4 }, { 8542, 10, -4 }, { 1283, 10, -3 }, { -4629, 10, -4 }, { 22281, 10, -4 }, { 4823, 10, -4 }, { 18278, 10, -4 }, { -15498, 10, -4 }, { -7757, 10, -4 }, { 2157, 10, -4 }, { -16864, 10, -4 }, { -20745, 10, -4 }, { -4449, 10, -4 }, { 22541, 10, -4 }, { -1853, 10, -3 }, { 2985, 10, -4 }, { 28624, 10, -4 }, { -12309, 10, -4 }, { 11246, 10, -4 }, { 1636, 10, -3 }, { -15027, 10, -4 }, { 3276, 10, -3 }, { 1711, 10, -4 }, { 25638, 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 "00A486F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 955259, 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 { 358, 10, -1 } }, { 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 14129637621990871529", "10162869 55 18410294719259820449", "10369192 42 15577548308300473420", "11089746 13 17346875637267515969", "11370993 70 16272209703988574654", "11640471 11 17917441912836332657", "11646440 116 18059584602489622393", "11796584 16 15647048244485402193", "11961588 58 15051442791745986961", "12236239 1 17989768882648712079", "12422481 6 18264203608669922200", "12553582 1 18260821614467375516", "12633257 1 18410007775650285292", "13103583 49 17822308872224095425", "13140716 1 18190176978432894834", "13288520 33 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1 18191863423095720934", "23402539 116 16200428065989346073", "23536379 177 16271927099498774390", "23559900 14 14979412672703432092", "23569914 2 15621953995978591912", "23569943 247 18055637218260616758", "23845131 108 17333652674689865640", "25147074 1 18119811562812726734", "2748010 2 18048024186705575678", "2838139 119 15841549652415935617", "33382 64 15357695267130782976", "3472631 163 16414926240955936945", "3493558 16 16128664062930671192", "351380 180 16343703235512949384", "4098825 35 13326312337894995275", "465052 167 17603875502587387720", "474 4 18342183271520336343", "5104073 3 18264207087530206824", "5265222 85 15936708020561737138", "5385378 56 18270408174456062259", "59755656 520 18131348605110857399", "6328613 192 18200882889331492536", "7226269 152 17988926669263007368", "7495541 125 16660368103630366108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 1265, 10, -2 }, { 204, 10, -2 }, { 169, 10, -2 }, { 162, 10, -2 }, { 6, 10, -2 }, { 62, 10, -2 }, { 124, 10, -2 }, { 604, 10, -2 }, { 4, 10, -1 }, { -68, 10, -2 }, { -111, 10, -2 }, { 17, 10, -2 }, { -56, 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 { 1108052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2604, 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 "2010.05.05" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.4", "11 0.18", "12 0.18", "13 0.4", "14 -0.15", "15 -0.15", "16 0.47", "17 0.09", "18 -0.15", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "6 -0.33", "7 -0.18", "8 0.11", "9 -0.02" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "3 2 3 8 cation", "3 3 4 16 cation", "5 2 5 6 7 8 rings", "6 17 21 22 23 24 25 rings", "6 3 4 5 8 10 16 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 25, 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 1 } } }