PC-Compounds ::= { { id { id cid 18956898 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14 }, aid2 { 7, 13, 8, 24, 13, 5, 6, 9, 7, 8, 10, 15, 16, 11, 12, 13, 17, 18, 19, 20, 14, 21, 14, 22, 23 }, order { single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -12445, 10, -4 }, { 21643, 10, -4 }, { -3475, 10, -3 }, { -7186, 10, -4 }, { 3898, 10, -4 }, { -4882, 10, -4 }, { 901, 10, -4 }, { 17418, 10, -4 }, { -19779, 10, -4 }, { -4204, 10, -4 }, { 10824, 10, -4 }, { 27479, 10, -4 }, { -23103, 10, -4 }, { 24186, 10, -4 }, { -1342, 10, -3 }, { 355, 10, -3 }, { -28239, 10, -4 }, { 4186, 10, -4 }, { -2894, 10, -4 }, { -13398, 10, -4 }, { 8211, 10, -4 }, { 37978, 10, -4 }, { 32028, 10, -4 }, { 31359, 10, -4 } }, y { { -17184, 10, -4 }, { 17409, 10, -4 }, { -12225, 10, -4 }, { 10409, 10, -4 }, { 858, 10, -4 }, { 25145, 10, -4 }, { -12674, 10, -4 }, { 4533, 10, -4 }, { 5836, 10, -4 }, { 32357, 10, -4 }, { -22402, 10, -4 }, { -5106, 10, -4 }, { -8405, 10, -4 }, { -18552, 10, -4 }, { 29397, 10, -4 }, { 27527, 10, -4 }, { 12585, 10, -4 }, { 28853, 10, -4 }, { 43108, 10, -4 }, { 30976, 10, -4 }, { -32865, 10, -4 }, { -2286, 10, -4 }, { -25993, 10, -4 }, { 17744, 10, -4 } }, z { { -96, 10, -3 }, { 2893, 10, -4 }, { -55, 10, -4 }, { 24, 10, -2 }, { 1068, 10, -4 }, { 4208, 10, -4 }, { -575, 10, -4 }, { 135, 10, -3 }, { 1991, 10, -4 }, { -9099, 10, -4 }, { -191, 10, -3 }, { 27, 10, -4 }, { 262, 10, -4 }, { -1601, 10, -4 }, { 9694, 10, -4 }, { 10719, 10, -4 }, { 2912, 10, -4 }, { -15196, 10, -4 }, { -7485, 10, -4 }, { -14894, 10, -4 }, { -3175, 10, -4 }, { 243, 10, -4 }, { -2624, 10, -4 }, { 2794, 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 "0121426200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 444002, 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 { 25398, 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 18267584800072286994", "11206711 2 18195249923093422742", "12138202 97 17614001789756863988", "12524768 44 18411698828506999042", "13140716 1 16753815261756595787", "13380535 76 17474944329367221287", "161256 15 18413671301075495850", "16945 1 18194683665930832570", "193761 8 18267585706505643240", "19591789 44 16968032605242625730", "21501502 16 18267028262758246218", "2334 1 18339359768119114291", "23552423 10 18336270063172822450", "23559900 14 17335342628863113862", "241688 4 18410015394626804385", "2748010 2 18411697716115633581", "2897 32 17907296911487123389", "5255222 1 18196374719214989920", "54173680 148 17834960767614641466", "7364860 26 18052541263856028353", "81228 2 18264209110692138881" } }, { 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 }, { 38, 10, -1 }, { 316, 10, -2 }, { 69, 10, -2 }, { 108, 10, -2 }, { 104, 10, -2 }, { -5, 10, -2 }, { -101, 10, -2 }, { -12, 10, -2 }, { -176, 10, -2 }, { -36, 10, -2 }, { -1, 10, -1 }, { 22, 10, -2 }, { 34, 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 { 585185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1481, 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, 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 { "18", "1 -0.23", "11 -0.15", "12 -0.15", "13 0.71", "14 -0.15", "17 0.15", "2 -0.53", "21 0.15", "22 0.15", "23 0.15", "24 0.45", "3 -0.57", "4 -0.17", "5 0.03", "6 0.14", "7 0.08", "8 0.08", "9 -0.14" } }, { 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 { 1, 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 { "5", "1 10 hydrophobe", "1 2 donor", "1 3 acceptor", "6 1 4 5 7 9 13 rings", "6 5 7 8 11 12 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 6 } } }