PC-Compounds ::= { { id { id cid 12386161 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { br, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 10, 10, 12, 12, 13 }, aid2 { 11, 7, 8, 6, 13, 6, 7, 9, 8, 10, 11, 12, 14, 11, 15, 13, 16, 17 }, order { single, double, double, single, double, double, single, single, single, single, single, double, single, 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 }, conformers { { x { { -38447, 10, -4 }, { 213, 10, -4 }, { -13137, 10, -4 }, { 12831, 10, -4 }, { 7503, 10, -4 }, { 3928, 10, -4 }, { -2756, 10, -4 }, { -10216, 10, -4 }, { 21071, 10, -4 }, { -16907, 10, -4 }, { -20475, 10, -4 }, { 30487, 10, -4 }, { 25903, 10, -4 }, { 24464, 10, -4 }, { -24316, 10, -4 }, { 41104, 10, -4 }, { 32865, 10, -4 } }, y { { -5105, 10, -4 }, { 29103, 10, -4 }, { -22647, 10, -4 }, { -16875, 10, -4 }, { 6697, 10, -4 }, { -6687, 10, -4 }, { 17224, 10, -4 }, { -10747, 10, -4 }, { 9882, 10, -4 }, { 12922, 10, -4 }, { 27, 10, -4 }, { -358, 10, -4 }, { -13436, 10, -4 }, { 202, 10, -2 }, { 2086, 10, -3 }, { 1836, 10, -4 }, { -21758, 10, -4 } }, z { { 4, 10, -4 }, { 2, 10, -4 }, { -17, 10, -4 }, { 1, 10, -3 }, { -4, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -3 }, { 4, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { 9, 10, -4 }, { -16, 10, -4 }, { 6, 10, -4 }, { -3, 10, -4 }, { 15, 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 "00BCFF7100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 321293, 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 { 30481, 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 { "10967382 1 18338799021441724230", "11206711 2 18192998118958428972", "11471102 20 18410288151336823175", "12032990 46 18410299094618373419", "12382932 28 18411696629699976026", "12423570 1 12389029363955875970", "12524768 44 18342744004811775118", "13140716 1 17978508959835347793", "14648413 74 18047471415840502265", "14993402 34 18413109476530178279", "16945 1 18338799025821249957", "17844478 74 17968101914990779981", "193761 8 17762055840831935111", "20201158 50 18408603677652828683", "20510252 161 18271804554117531040", "20511035 2 17912362327423240029", "20588541 1 18410013268707741239", "20871998 184 18129377111878773783", "21501502 16 18266744571641662368", "2334 1 17545884188410653153", "23402539 116 18271513230733259799", "23463225 33 18409168800711794315", "23552423 10 18261395597896387526", "23559900 14 18198906921313393518", "241688 4 18338516326821123281", "2748010 2 18338514119287015245", "5084963 1 17986385586132084378", "528886 8 18339639039899116370", "53812653 166 18198901607394291568", "53812654 25 18271516567796144055", "63268167 104 18338519741515146361", "7364860 26 18125722541513434121" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25676, 10, -2 }, { 468, 10, -2 }, { 235, 10, -2 }, { 61, 10, -2 }, { 172, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { -134, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 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 { 550996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.11", "10 -0.14", "11 0.12", "12 -0.15", "13 0.16", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "3 -0.57", "4 -0.62", "5 0.09", "6 0.4", "7 0.47", "8 0.47", "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 { 0, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 4 5 6 9 12 13 rings", "6 5 6 7 8 10 11 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 } } }