PC-Compounds ::= { { id { id cid 623060 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 20, 20, 20 }, aid2 { 6, 10, 8, 11, 17, 20, 19, 31, 6, 7, 8, 21, 9, 22, 10, 12, 23, 24, 11, 13, 14, 15, 16, 25, 18, 26, 17, 27, 19, 28, 17, 29, 19, 30, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 21, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 22, 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, 33, 34 }, conformers { { x { { -5099, 10, -4 }, { 14233, 10, -4 }, { -44677, 10, -4 }, { 4805, 10, -3 }, { -1518, 10, -4 }, { 5018, 10, -4 }, { -13205, 10, -4 }, { 8043, 10, -4 }, { 1669, 10, -3 }, { -1478, 10, -3 }, { 20537, 10, -4 }, { -22177, 10, -4 }, { 23741, 10, -4 }, { -25212, 10, -4 }, { 30942, 10, -4 }, { -32748, 10, -4 }, { -34263, 10, -4 }, { 34274, 10, -4 }, { 37833, 10, -4 }, { -45681, 10, -4 }, { -5379, 10, -4 }, { 8608, 10, -4 }, { 15918, 10, -4 }, { 2761, 10, -4 }, { -21163, 10, -4 }, { 20995, 10, -4 }, { -25763, 10, -4 }, { 33694, 10, -4 }, { -39891, 10, -4 }, { 39612, 10, -4 }, { 49146, 10, -4 }, { -54501, 10, -4 }, { -37048, 10, -4 }, { -4734, 10, -3 } }, y { { 3798, 10, -4 }, { -16701, 10, -4 }, { 12758, 10, -4 }, { 16315, 10, -4 }, { -18513, 10, -4 }, { -6475, 10, -4 }, { -11705, 10, -4 }, { -25566, 10, -4 }, { -724, 10, -4 }, { 794, 10, -4 }, { -6029, 10, -4 }, { -16229, 10, -4 }, { 10246, 10, -4 }, { 92, 10, -2 }, { -212, 10, -4 }, { -7848, 10, -4 }, { 478, 10, -3 }, { 1592, 10, -3 }, { 10727, 10, -4 }, { 25463, 10, -4 }, { -25576, 10, -4 }, { -9545, 10, -4 }, { -30756, 10, -4 }, { -33204, 10, -4 }, { -26045, 10, -4 }, { 1449, 10, -3 }, { 18786, 10, -4 }, { -4315, 10, -4 }, { -11214, 10, -4 }, { 24438, 10, -4 }, { 11463, 10, -4 }, { 30474, 10, -4 }, { 3181, 10, -3 }, { 24424, 10, -4 } }, z { { 17271, 10, -4 }, { -10427, 10, -4 }, { -8674, 10, -4 }, { -13707, 10, -4 }, { 8422, 10, -4 }, { 15447, 10, -4 }, { 2212, 10, -4 }, { -1061, 10, -4 }, { 7783, 10, -4 }, { 8022, 10, -4 }, { -4588, 10, -4 }, { -7302, 10, -4 }, { 12942, 10, -4 }, { 466, 10, -3 }, { -11872, 10, -4 }, { -10953, 10, -4 }, { -4998, 10, -4 }, { 5761, 10, -4 }, { -6664, 10, -4 }, { -2274, 10, -4 }, { 15882, 10, -4 }, { 25356, 10, -4 }, { 456, 10, -3 }, { -6873, 10, -4 }, { -11799, 10, -4 }, { 22568, 10, -4 }, { 9668, 10, -4 }, { -2156, 10, -3 }, { -18425, 10, -4 }, { 9887, 10, -4 }, { -22066, 10, -4 }, { -6395, 10, -4 }, { -4546, 10, -4 }, { 8502, 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 "000981D400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 733308, 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 { 40993, 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 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80 11743846901512288202", "18186145 218 17917152800722091250", "192875 21 18060138692062616130", "19765921 60 18335414664838737027", "19862831 5 17561084713083536536", "200 152 15554181349562861026", "20361792 2 13326856651363008995", "20645477 70 15338821102062660465", "20775530 9 13253703857929438676", "20871999 31 18130783503863727663", "21713013 43 17059771255823164223", "21731228 192 15140960685856135984", "21731516 1 12319742474631974962", "22182313 1 17630878515838496378", "22393880 68 18060418040756098452", "22907989 373 17907878536232472692", "23114952 82 18199469865837542159", "23402539 116 18341040896166536032", "23419403 2 13535785825778674075", "23493267 7 18187929546701488762", "23557571 272 18189906490030435459", "23559900 14 17987793004356272262", "238 59 17704355493746778892", "25 1 18271820011736328274", "2748010 2 16906920623784544986", "2838139 119 18261957474509632988", "3009799 131 18130229251514668350", "3323516 105 17489021690317898187", "3472631 163 18114178648959212333", "4028521 119 18342740740578588317", "474 4 17967814937981803621", "5262128 65 16773251672530310656", "57724786 102 17530690905221410620", "633830 44 17895189982874431514", "7097593 13 11314321554423764731", "76465 3 10591754381686807893", "7808743 9 18259987101778918077", "9981440 41 18337101384474499602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 803, 10, -2 }, { 234, 10, -2 }, { 142, 10, -2 }, { 151, 10, -2 }, { 16, 10, -2 }, { 18, 10, -2 }, { -67, 10, -1 }, { -36, 10, -1 }, { 75, 10, -2 }, { -25, 10, -2 }, { -62, 10, -2 }, { -6, 10, -2 }, { -12, 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 { 875073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2034, 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 { 3, 2, 1, 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 { "27", "1 -0.36", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.36", "20 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.45", "4 -0.53", "5 0.14", "6 0.42", "7 -0.14", "8 0.28", "9 -0.14" } }, { 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 { 16, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "5 1 5 6 7 10 rings", "6 2 5 6 8 9 11 rings", "6 7 10 12 14 16 17 rings", "6 9 11 13 15 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }