PC-Compounds ::= { { id { id cid 43692220 }, 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 }, element { o, n, n, n, 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, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 14, 6, 8, 22, 14, 19, 30, 11, 17, 6, 7, 9, 10, 14, 20, 21, 11, 23, 24, 12, 25, 13, 26, 15, 13, 27, 28, 16, 29, 18, 31, 18, 32, 33, 34, 35, 36 }, order { double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -19371, 10, -4 }, { -64, 10, -4 }, { -6133, 10, -4 }, { 29726, 10, -4 }, { -23374, 10, -4 }, { -1385, 10, -3 }, { -19319, 10, -4 }, { 10064, 10, -4 }, { -36949, 10, -4 }, { -17901, 10, -4 }, { 23703, 10, -4 }, { -40998, 10, -4 }, { -31476, 10, -4 }, { -15133, 10, -4 }, { 29334, 10, -4 }, { 41962, 10, -4 }, { 41991, 10, -4 }, { 48479, 10, -4 }, { -69, 10, -3 }, { -11401, 10, -4 }, { -27671, 10, -4 }, { 2674, 10, -4 }, { 9725, 10, -4 }, { 8702, 10, -4 }, { -44502, 10, -4 }, { -10862, 10, -4 }, { -51568, 10, -4 }, { -34636, 10, -4 }, { 24164, 10, -4 }, { -3492, 10, -4 }, { 46715, 10, -4 }, { 46645, 10, -4 }, { 58326, 10, -4 }, { -7042, 10, -4 }, { 9397, 10, -4 }, { -389, 10, -4 } }, y { { -21931, 10, -4 }, { 7119, 10, -4 }, { -31801, 10, -4 }, { 5833, 10, -4 }, { 844, 10, -4 }, { 10115, 10, -4 }, { -12518, 10, -4 }, { 16289, 10, -4 }, { 3978, 10, -4 }, { 22521, 10, -4 }, { 10152, 10, -4 }, { 16385, 10, -4 }, { 25657, 10, -4 }, { -22391, 10, -4 }, { 9233, 10, -4 }, { 3518, 10, -4 }, { 335, 10, -4 }, { -1041, 10, -4 }, { -42298, 10, -4 }, { -11321, 10, -4 }, { -17174, 10, -4 }, { -2084, 10, -4 }, { 25565, 10, -4 }, { 18985, 10, -4 }, { -3139, 10, -4 }, { 30059, 10, -4 }, { 18825, 10, -4 }, { 35316, 10, -4 }, { 12822, 10, -4 }, { -31674, 10, -4 }, { 2617, 10, -4 }, { -3065, 10, -4 }, { -553, 10, -3 }, { -51129, 10, -4 }, { -44598, 10, -4 }, { -3919, 10, -3 } }, z { { -11861, 10, -4 }, { 1553, 10, -4 }, { 4455, 10, -4 }, { -12394, 10, -4 }, { 5132, 10, -4 }, { 904, 10, -4 }, { 10448, 10, -4 }, { -2639, 10, -4 }, { 4436, 10, -4 }, { -402, 10, -3 }, { -1088, 10, -4 }, { -487, 10, -4 }, { -4715, 10, -4 }, { -343, 10, -4 }, { 11538, 10, -4 }, { 12631, 10, -4 }, { -1094, 10, -3 }, { 1225, 10, -4 }, { -3836, 10, -4 }, { 17946, 10, -4 }, { 15849, 10, -4 }, { 4774, 10, -4 }, { 3215, 10, -4 }, { -13189, 10, -4 }, { 7664, 10, -4 }, { -741, 10, -3 }, { -1034, 10, -4 }, { -8546, 10, -4 }, { 20375, 10, -4 }, { 14261, 10, -4 }, { 22352, 10, -4 }, { -20132, 10, -4 }, { 184, 10, -3 }, { -2805, 10, -4 }, { -326, 10, -4 }, { -1431, 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 "029AB0BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 532495, 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 { 35521, 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 { "10006869 2 17123965942081237793", "10366900 7 17346322592131437936", "10616163 171 18333736827269176090", "107951 10 17676785174992542842", "11370993 70 18340764862628253906", "12346177 29 18343296002524602204", "12500047 106 18411978061969749512", "12553582 1 17545047459787875387", "12592029 89 18336273332064688051", "13004483 165 17765983279229147695", "138480 1 17473825017888099746", "13931106 250 18266724956336221535", "14251757 5 18265914599556011100", "15006816 218 18194402186633008194", "15042514 8 18263369247460322035", "15375358 24 18131348596784562592", "16752209 62 18335974358985239107", "167882 2 17976253543785663127", "20028762 73 18200598128863017055", "21665056 4 18409730694356767279", "23184049 29 18050002491454707136", "23402539 116 18412535505928572141", "23559900 14 18343868810335621348", "23598291 2 17603875558395803364", "23728640 28 18408884074598120595", "257057 1 17619624026717748083", "3027735 51 18271517684815312711", "3298306 158 18266457590237342615", "465052 167 17606425352257888233", "5265222 85 18337408088642637454", "532947 4 18052537673047357583", "5385378 56 18123758548006990841", "559249 180 18042399145626970896", "58051976 100 18113340816534762772", "59755656 215 18410291368594466573", "602551 16 18411695522131176440", "7364860 26 17907011777704659273", "81228 2 18052812843496932747", "90525 40 18259985955064516625", "9709674 26 18199464553226636688", "9862522 239 18042390349286418613" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 842, 10, -2 }, { 373, 10, -2 }, { 108, 10, -2 }, { 716, 10, -2 }, { 518, 10, -2 }, { -3, 10, -2 }, { -405, 10, -2 }, { -32, 10, -2 }, { -284, 10, -2 }, { 7, 10, -1 }, { 71, 10, -2 }, { 5, 10, -2 }, { 37, 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 { 778312, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2075, 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, 30, 77, 86, 126, 112, 89, 79, 91, 18, 38, 116, 105, 115, 21, 73, 127, 117, 13, 90, 123, 76, 26, 120, 63, 122, 72, 97, 58, 92, 106, 3, 12, 88, 62, 98, 41, 101, 51, 100, 56, 50, 61, 40, 46, 74, 111, 87, 53, 5, 16, 80, 48, 15, 42, 121, 29, 85, 8, 119, 44, 4, 20, 104, 110, 52, 103, 9, 75, 57, 45, 125, 65, 47, 99, 33, 32, 11, 124, 14, 118, 68, 59, 55, 35, 49, 22, 83, 36, 107, 54, 66, 81, 95, 64, 2, 69, 113, 7, 78, 108, 27, 23, 28, 31, 70, 84, 114, 37, 82, 39, 6, 93, 60, 34, 17, 19, 96, 102, 10, 24, 43, 71, 25, 94, 67, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.17", "12 -0.15", "13 -0.15", "14 0.57", "15 -0.15", "16 -0.15", "17 0.16", "18 -0.15", "19 0.3", "2 -0.87", "22 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.73", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 -0.14", "6 0.1", "7 0.2", "8 0.51", "9 -0.15" } }, { 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 { 6, 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", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 4 11 15 16 17 18 rings", "6 5 6 9 10 12 13 rings" } } }, count { heavy-atom 19, 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 } } }