PC-Compounds ::= { { id { id cid 20240 }, 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 }, element { o, o, o, 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, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 5, 9, 9, 14, 28, 5, 6, 7, 15, 16, 17, 18, 19, 20, 21, 22, 23, 9, 10, 11, 12, 24, 13, 25, 14, 26, 14, 27 }, order { single, single, double, 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 }, conformers { { x { { -14043, 10, -4 }, { -6909, 10, -4 }, { 4699, 10, -3 }, { -36874, 10, -4 }, { -27593, 10, -4 }, { -35267, 10, -4 }, { -51406, 10, -4 }, { 9005, 10, -4 }, { -4679, 10, -4 }, { 19433, 10, -4 }, { 10875, 10, -4 }, { 32291, 10, -4 }, { 23734, 10, -4 }, { 34442, 10, -4 }, { -34131, 10, -4 }, { -29053, 10, -4 }, { -29839, 10, -4 }, { -41976, 10, -4 }, { -37587, 10, -4 }, { -25039, 10, -4 }, { -58073, 10, -4 }, { -52722, 10, -4 }, { -54622, 10, -4 }, { 1788, 10, -3 }, { 2733, 10, -4 }, { 40549, 10, -4 }, { 25354, 10, -4 }, { 53156, 10, -4 } }, y { { -1127, 10, -4 }, { -21968, 10, -4 }, { 10846, 10, -4 }, { 6156, 10, -4 }, { -5369, 10, -4 }, { 18082, 10, -4 }, { 1463, 10, -4 }, { -4808, 10, -4 }, { -10458, 10, -4 }, { -13219, 10, -4 }, { 8672, 10, -4 }, { -7918, 10, -4 }, { 13971, 10, -4 }, { 5677, 10, -4 }, { 9561, 10, -4 }, { -13791, 10, -4 }, { -8733, 10, -4 }, { 26244, 10, -4 }, { 15292, 10, -4 }, { 21979, 10, -4 }, { 9576, 10, -4 }, { -682, 10, -3 }, { -1957, 10, -4 }, { -23812, 10, -4 }, { 15314, 10, -4 }, { -14486, 10, -4 }, { 24563, 10, -4 }, { 3706, 10, -4 } }, z { { 112, 10, -3 }, { -5568, 10, -4 }, { 2125, 10, -4 }, { 4354, 10, -4 }, { 42, 10, -3 }, { -5098, 10, -4 }, { 4552, 10, -4 }, { -1007, 10, -4 }, { -2147, 10, -4 }, { 2299, 10, -4 }, { -3292, 10, -4 }, { 3366, 10, -4 }, { -2227, 10, -4 }, { 1103, 10, -4 }, { 1442, 10, -3 }, { 7295, 10, -4 }, { -9779, 10, -4 }, { -2212, 10, -4 }, { -15433, 10, -4 }, { -4852, 10, -4 }, { 7662, 10, -4 }, { 11594, 10, -4 }, { -5345, 10, -4 }, { 4116, 10, -4 }, { -6029, 10, -4 }, { 597, 10, -3 }, { -4033, 10, -4 }, { 4494, 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 "00004F1000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 314632, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "10354089 29 18334582351404922201", "10465860 228 18128545855598036923", "10608611 8 18335420102467689469", "10980938 120 18335420153775084394", "11471102 20 18409727344297769382", "11543360 7 14620501363495575545", "12251169 10 18113902680072142951", "12500047 106 18129937992111820610", "13081056 2 18411703162424445181", "13705890 14 10952045654532010474", "13922767 16 18411978027151029753", "14178342 30 18121480604679843570", "14252887 29 12901544616037324192", "14325111 11 18411138034880367775", "14897335 6 18341893017182151270", "15188451 53 15864364609656539345", "15196674 1 18337108965044193005", "15775835 57 18413390951322188009", "17802600 8 18408601461856061229", "18186145 218 18202008689820454263", "18522853 276 18410013226159241849", "20233049 118 18201999936840960480", "20645477 56 18271809076665059984", "20645477 70 17632306627161920958", "21119208 17 13110964219245048001", "212847 35 18273494559281611168", "21524375 3 18413109476567270303", "21652331 79 18408886230983004125", "21713013 43 12031780345364027313", "22485316 2 8430305827827788955", "22854114 59 18407762525856879009", "23402539 116 17846775230355134693", "23402655 69 18273210872560364069", "293599 30 18339364166946678468", "351380 180 18187364324942365569", "3545911 37 18412830191617445395", "4047638 21 18272938227999269746", "42 15 17967254178493130867", "4921388 177 15123497147600328285", "5104073 3 18408885126727737795", "6430166 295 18410290311331021404", "69090 78 18412542128577867903", "7832392 63 18341327911508341380", "83771 10 8646768893859440075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 908, 10, -2 }, { 173, 10, -2 }, { 7, 10, -1 }, { 505, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -332, 10, -2 }, { 15, 10, -1 }, { -14, 10, -2 }, { -27, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 553207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1577, 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, 16, 15, 8, 5, 6, 14, 11, 13, 4, 9, 2, 17, 7, 3, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.08", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "3 -0.53", "5 0.28", "8 0.09", "9 0.63" } }, { 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 { 4, 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 { "4", "1 2 acceptor", "1 3 donor", "3 4 6 7 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 3 } } }