PC-Compounds ::= { { id { id cid 86418 }, 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 }, element { cl, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 17, 7, 7, 9, 10, 12, 11, 12, 7, 12, 24, 15, 17, 11, 18, 19, 13, 20, 21, 22, 23, 14, 15, 16, 25, 26, 17, 27 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -4998, 10, -3 }, { 30436, 10, -4 }, { 37457, 10, -4 }, { 865, 10, -3 }, { 25869, 10, -4 }, { 20404, 10, -4 }, { 30055, 10, -4 }, { -34965, 10, -4 }, { 7767, 10, -4 }, { -14, 10, -2 }, { 20305, 10, -4 }, { 18669, 10, -4 }, { -13514, 10, -4 }, { -14474, 10, -4 }, { -23811, 10, -4 }, { -25797, 10, -4 }, { -3567, 10, -3 }, { 7973, 10, -4 }, { -1201, 10, -4 }, { -4319, 10, -4 }, { 2431, 10, -4 }, { 17934, 10, -4 }, { 27846, 10, -4 }, { 14371, 10, -4 }, { -6669, 10, -4 }, { -23545, 10, -4 }, { -26752, 10, -4 } }, y { { -1115, 10, -3 }, { -27423, 10, -4 }, { -11607, 10, -4 }, { 12298, 10, -4 }, { 10597, 10, -4 }, { -8148, 10, -4 }, { -16054, 10, -4 }, { 7035, 10, -4 }, { 24898, 10, -4 }, { 8354, 10, -4 }, { 24397, 10, -4 }, { 4708, 10, -4 }, { 2908, 10, -4 }, { -10578, 10, -4 }, { 11281, 10, -4 }, { -15325, 10, -4 }, { -6193, 10, -4 }, { 33444, 10, -4 }, { 25489, 10, -4 }, { 17025, 10, -4 }, { 1099, 10, -4 }, { 26816, 10, -4 }, { 31511, 10, -4 }, { -11584, 10, -4 }, { -17569, 10, -4 }, { 21935, 10, -4 }, { -25879, 10, -4 } }, z { { -12394, 10, -4 }, { 4187, 10, -4 }, { -9471, 10, -4 }, { 5901, 10, -4 }, { -8907, 10, -4 }, { 4652, 10, -4 }, { -629, 10, -4 }, { -1638, 10, -4 }, { -1022, 10, -4 }, { 15443, 10, -4 }, { -9797, 10, -4 }, { 392, 10, -4 }, { 8395, 10, -4 }, { 5519, 10, -4 }, { 4712, 10, -4 }, { -1005, 10, -4 }, { -4338, 10, -4 }, { 581, 10, -3 }, { -7267, 10, -4 }, { 21518, 10, -4 }, { 22713, 10, -4 }, { -20208, 10, -4 }, { -6257, 10, -4 }, { 12047, 10, -4 }, { 8328, 10, -4 }, { 6759, 10, -4 }, { -3328, 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 "0001519200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 466933, 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 { 356, 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 { "10062212 137 18131348575573301423", "11221954 11 12616184076977650382", "11578080 2 18058717027407015296", "116883 192 18264203625834421900", "12553582 1 18191602864831586274", "13083527 12 18263064571207142664", "14250199 8 18260550064859548349", "14576447 43 18341612646133199278", "16945 1 18194411206148752169", "18186145 218 17531242881443427017", "20281475 54 18129381669651756643", "20369508 70 17417238961755511249", "20626108 58 18341035333646006082", "20645477 70 18335416932697422435", "20671657 53 18409730621220809142", "21501502 16 18342746221457978945", "21634736 98 18410862070415347702", "22802520 49 18041007288133437817", "23114952 82 18040995188989006109", "23419403 2 17840831180596821088", "23532345 88 18410289237478259029", "23559900 14 18267014127883783689", "23598291 2 18341626896829678745", "2748010 2 16969434491184212520", "3082319 5 18337675312316557085", "5281201 14 18260257573671395629", "5374978 207 10087376551159857663", "633830 44 17821728330395716073", "6338986 31 18264490590185031482", "7364860 26 18341610485828264768", "81228 2 17902238819277212592", "93112 12 18334859450078950951", "9709674 26 18263645237352488227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31508, 10, -2 }, { 748, 10, -2 }, { 256, 10, -2 }, { 112, 10, -2 }, { 531, 10, -2 }, { 26, 10, -2 }, { 4, 10, -2 }, { 355, 10, -2 }, { -328, 10, -2 }, { -267, 10, -2 }, { -22, 10, -2 }, { 14, 10, -2 }, { -18, 10, -2 }, { -78, 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 { 656881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1816, 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 "2012.02.08" }, value ivec { 1, 58, 16, 31, 52, 40, 60, 14, 50, 29, 33, 54, 47, 46, 3, 56, 61, 59, 32, 51, 55, 15, 49, 2, 10, 53, 48, 45, 39, 30, 44, 34, 37, 13, 57, 65, 63, 25, 12, 7, 43, 38, 23, 66, 28, 4, 18, 5, 62, 9, 8, 64, 19, 24, 22, 6, 41, 21, 26, 35, 42, 36, 27, 11, 20, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.18", "10 0.51", "11 0.25", "12 0.55", "13 -0.14", "14 -0.15", "15 0.16", "16 -0.15", "17 0.49", "2 -0.52", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "3 -0.52", "4 -0.79", "5 -0.7", "6 -0.45", "7 1.04", "8 -0.62", "9 0.37" } }, { 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 { 46, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 8 acceptor", "4 4 5 6 12 cation", "5 4 5 9 11 12 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }