PC-Compound ::= { id { id cid 5713233 }, 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, 29, 30, 31, 32, 33 }, element { cl, o, n, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18 }, aid2 { 19, 11, 10, 16, 27, 6, 7, 11, 8, 9, 12, 8, 20, 9, 21, 22, 23, 14, 15, 13, 24, 25, 26, 16, 28, 17, 29, 18, 30, 31, 19, 32, 19, 33 }, order { single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 13, ltop 11, lbottom 28, right 16, rtop 31, rbottom 3, parity opposite, type planar } }, 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, 29, 30, 31, 32, 33 }, conformers { { x { { -75453, 10, -4 }, { 13369, 10, -4 }, { -17676, 10, -4 }, { 30465, 10, -4 }, { 57245, 10, -4 }, { 34253, 10, -4 }, { 40066, 10, -4 }, { 47643, 10, -4 }, { 53456, 10, -4 }, { -31373, 10, -4 }, { 16504, 10, -4 }, { 71563, 10, -4 }, { 5891, 10, -4 }, { -40886, 10, -4 }, { -35603, 10, -4 }, { -7091, 10, -4 }, { -54496, 10, -4 }, { -49214, 10, -4 }, { -58662, 10, -4 }, { 27168, 10, -4 }, { 37303, 10, -4 }, { 50485, 10, -4 }, { 60839, 10, -4 }, { 78219, 10, -4 }, { 73992, 10, -4 }, { 73683, 10, -4 }, { -15386, 10, -4 }, { 8771, 10, -4 }, { -37789, 10, -4 }, { -28767, 10, -4 }, { -969, 10, -3 }, { -61745, 10, -4 }, { -52322, 10, -4 } }, y { { 4802, 10, -4 }, { 19529, 10, -4 }, { -8049, 10, -4 }, { 3617, 10, -4 }, { -4089, 10, -4 }, { -9164, 10, -4 }, { 12547, 10, -4 }, { -13017, 10, -4 }, { 8695, 10, -4 }, { -5007, 10, -4 }, { 7635, 10, -4 }, { -8207, 10, -4 }, { -2861, 10, -4 }, { -15125, 10, -4 }, { 8169, 10, -4 }, { 357, 10, -4 }, { -12096, 10, -4 }, { 11199, 10, -4 }, { 1065, 10, -4 }, { -16305, 10, -4 }, { 22533, 10, -4 }, { -22982, 10, -4 }, { 15731, 10, -4 }, { 387, 10, -4 }, { -15404, 10, -4 }, { -12796, 10, -4 }, { -1782, 10, -3 }, { -13133, 10, -4 }, { -25427, 10, -4 }, { 16481, 10, -4 }, { 10718, 10, -4 }, { -20093, 10, -4 }, { 21497, 10, -4 } }, z { { 428, 10, -4 }, { 2987, 10, -4 }, { -118, 10, -3 }, { 695, 10, -4 }, { -625, 10, -4 }, { 4796, 10, -4 }, { -4066, 10, -4 }, { 4137, 10, -4 }, { -4726, 10, -4 }, { -791, 10, -4 }, { 1378, 10, -4 }, { -1321, 10, -4 }, { -218, 10, -4 }, { -2415, 10, -4 }, { 1216, 10, -4 }, { 178, 10, -4 }, { -2038, 10, -4 }, { 1595, 10, -4 }, { -31, 10, -4 }, { 8885, 10, -4 }, { -7351, 10, -4 }, { 7417, 10, -4 }, { -8479, 10, -4 }, { 26, 10, -4 }, { 6572, 10, -4 }, { -11028, 10, -4 }, { -2692, 10, -4 }, { -2135, 10, -4 }, { -3988, 10, -4 }, { 2537, 10, -4 }, { 1882, 10, -4 }, { -3322, 10, -4 }, { 3163, 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 "00572D5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 599452, 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 { 25372, 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 { "10299344 5 18333733511343478718", "10595046 47 18335984245904813901", "11315181 36 17988927790729110185", "11524674 6 16773797022108862359", "11719270 70 17846499205929793742", "12091667 2 17894631448695743691", "12107183 9 17689152314245848603", "12166972 35 18341051904025771849", "12236239 1 18412263956019297868", "12516196 113 18201998828855312584", "12916748 109 15213014942920615932", "13167823 11 18410571820593851287", "13533116 47 18409164373080982746", "13668630 136 18131074831279397454", "14123256 10 8862939476817982603", "1420 363 15068621586824075047", "14251752 14 18335699416558924396", "14251764 18 18410856568235005429", "14251764 46 17561082501381172382", "14341114 176 18335424594940112473", "14933364 13 18260831505487050677", "15183329 4 18409730642669155043", "17834072 33 18410292536150279098", "17834072 8 18343300362143169825", "17844677 252 18410862078762929433", "18006028 8 17775002380296877144", "19489759 90 16630529522995533051", "20281389 69 18408039611261416777", "20645477 70 18335701616257582090", "21150785 3 15140684691342220419", "21267235 1 18410579478414629240", "220451 1 15864066589637642043", "221357 26 18260824899532333708", "22224240 67 10807930457919091076", "23035841 295 18408040715120233307", "23402539 116 18131627907324206965", "23522609 53 18191896515571732349", "23536379 177 18409167705500389282", "23559900 14 18270111452561501377", "28498 318 18411981325833716798", "29717793 49 18272376369415863342", "3004659 81 18334575742178039410", "3545911 37 18413670206291300091", "4073 2 17895481435271401682", "4214541 1 18411136948432931473", "42788 4 18409730672628424351", "4463277 17 18410855469219405704", "465052 167 18273218612492312854", "5104073 3 18341331183978003195", "5385378 56 17203061681582857455", "542803 24 18040150734378841167", "559249 180 18131066061104073551", "59682541 35 7853560314919058645", "59755656 215 18202286874831468359", "59755656 520 17530963605712031715", "8209 1 18410575080368111631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38203, 10, -2 }, { 205, 10, -1 }, { 147, 10, -2 }, { 67, 10, -2 }, { 585, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -184, 10, -2 }, { 81, 10, -2 }, { -15, 10, -2 }, { -1, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 803874, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2151, 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, 15, 47, 35, 19, 40, 28, 10, 7, 46, 8, 6, 29, 32, 12, 16, 17, 18, 2, 30, 21, 27, 33, 45, 5, 41, 44, 34, 23, 31, 11, 3, 24, 36, 4, 48, 50, 25, 9, 39, 22, 38, 37, 43, 13, 49, 26, 42, 20, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.18", "10 0.1", "11 0.47", "12 0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.05", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.09", "5 -0.14", "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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 2 acceptor", "1 3 cation", "1 3 donor", "6 10 14 15 17 18 19 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }