PC-Compounds ::= { { id { id cid 7580 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 2, 3, 14, 15, 4, 6, 5, 7, 8, 16, 9, 17, 10, 18, 11, 19, 12, 20, 13, 21, 12, 22, 13, 23, 24, 25 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -16, 10, -4 }, { -12519, 10, -4 }, { 12689, 10, -4 }, { -18366, 10, -4 }, { 18336, 10, -4 }, { -1837, 10, -3 }, { 18338, 10, -4 }, { -30062, 10, -4 }, { 30031, 10, -4 }, { -30066, 10, -4 }, { 30035, 10, -4 }, { -35911, 10, -4 }, { 35881, 10, -4 }, { 4, 10, -3 }, { 39, 10, -4 }, { -13923, 10, -4 }, { 13861, 10, -4 }, { -13929, 10, -4 }, { 13867, 10, -4 }, { -34615, 10, -4 }, { 34584, 10, -4 }, { -34622, 10, -4 }, { 34593, 10, -4 }, { -45017, 10, -4 }, { 44988, 10, -4 } }, y { { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1208, 10, -3 }, { -1208, 10, -3 }, { -12081, 10, -4 }, { 12081, 10, -4 }, { 1208, 10, -3 }, { -12081, 10, -4 }, { -12079, 10, -4 }, { 12079, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -8649, 10, -4 }, { 8649, 10, -4 }, { 21566, 10, -4 }, { -21536, 10, -4 }, { -21567, 10, -4 }, { 21539, 10, -4 }, { 21486, 10, -4 }, { -21486, 10, -4 }, { -21483, 10, -4 }, { 21484, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 } }, z { { -14531, 10, -4 }, { -64, 10, -2 }, { -6271, 10, -4 }, { -2598, 10, -4 }, { -26, 10, -2 }, { -2602, 10, -4 }, { -2603, 10, -4 }, { 5004, 10, -4 }, { 5002, 10, -4 }, { 5, 10, -1 }, { 4997, 10, -4 }, { 8803, 10, -4 }, { 8799, 10, -4 }, { -21313, 10, -4 }, { -21314, 10, -4 }, { -5494, 10, -4 }, { -5514, 10, -4 }, { -5501, 10, -4 }, { -552, 10, -3 }, { 7965, 10, -4 }, { 7962, 10, -4 }, { 7958, 10, -4 }, { 7955, 10, -4 }, { 14722, 10, -4 }, { 14717, 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 "00001D9C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 337957, 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 { 10149, 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 13110688198977238499", "10799339 124 18410855430063390995", "11031198 65 14836133147323289909", "11127187 94 11818994097765647097", "11471102 22 18335419080170287162", "12251169 10 18410856572524691487", "12382932 28 18412825776412203097", "12696612 119 18410013264507895140", "12932764 1 18410296908247625718", "13296908 3 15647048291540099039", "13581323 91 18260269646233646487", "13693222 15 18334294300991426345", "13705890 14 11602540914443285194", "13764800 53 15698005184016010799", "14144814 61 18410855460128161795", "15375462 189 17822567201669384034", "15653759 3 18334576810944615488", "15775835 57 17418370320149068600", "17804303 29 18264217902210651326", "18186145 218 13182746947965541092", "19049666 15 17978509732691837245", "200 152 18199450199667571087", "20279233 1 17603574227574253919", "20281407 28 16950559952538370414", "20361792 2 15719112469889654735", "20528008 55 18411414021073360613", "20653085 51 11240008866612024951", "20671657 53 12757145762630616406", "20871999 31 9655280511584203185", "21065199 12 18410856551049855361", "21501925 9 18187365471403072063", "22169311 14 18337954493442920281", "22445834 79 18260546697373242227", "22802520 49 9295285058172652679", "230 275 16487262045119917276", "23402539 116 18342166757835255349", "25 1 12319470908255436780", "5374978 207 18411423929700088705", "81228 2 15720214098804400596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26753, 10, -2 }, { 666, 10, -2 }, { 151, 10, -2 }, { 106, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { 14, 10, -2 }, { 0, 10, 0 }, { -271, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 573958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1394, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 0.29", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.14", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.14", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "2", "6 2 4 6 8 10 12 rings", "6 3 5 7 9 11 13 rings" } } }, count { heavy-atom 13, 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 } } }