PC-Compounds ::= { { id { id cid 27134136 }, 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, 34, 35, 36 }, element { o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 19, 19, 19 }, aid2 { 13, 15, 18, 19, 15, 5, 6, 9, 7, 20, 21, 8, 22, 23, 8, 24, 25, 26, 27, 10, 28, 29, 11, 12, 13, 14, 15, 30, 16, 17, 31, 18, 32, 18, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 16203, 10, -4 }, { 40443, 10, -4 }, { 4719, 10, -4 }, { -26581, 10, -4 }, { -34658, 10, -4 }, { -35967, 10, -4 }, { -43645, 10, -4 }, { -44475, 10, -4 }, { -19715, 10, -4 }, { -7298, 10, -4 }, { 4865, 10, -4 }, { -7061, 10, -4 }, { 16259, 10, -4 }, { 5738, 10, -4 }, { 4877, 10, -4 }, { 2822, 10, -3 }, { 1766, 10, -3 }, { 28883, 10, -4 }, { 51532, 10, -4 }, { -40843, 10, -4 }, { -28599, 10, -4 }, { -30872, 10, -4 }, { -42301, 10, -4 }, { -39252, 10, -4 }, { -5353, 10, -3 }, { -54804, 10, -4 }, { -40441, 10, -4 }, { -16949, 10, -4 }, { -26452, 10, -4 }, { -15876, 10, -4 }, { -2702, 10, -4 }, { 36542, 10, -4 }, { 18101, 10, -4 }, { 59871, 10, -4 }, { 49432, 10, -4 }, { 54766, 10, -4 } }, y { { 20557, 10, -4 }, { -20537, 10, -4 }, { 40331, 10, -4 }, { -5956, 10, -4 }, { 2703, 10, -4 }, { -15807, 10, -4 }, { -7162, 10, -4 }, { -19342, 10, -4 }, { 1453, 10, -4 }, { 8135, 10, -4 }, { 22, 10, -3 }, { 2129, 10, -3 }, { 6707, 10, -4 }, { -13568, 10, -4 }, { 28277, 10, -4 }, { -62, 10, -4 }, { -20492, 10, -4 }, { -13749, 10, -4 }, { -12999, 10, -4 }, { 9663, 10, -4 }, { 8475, 10, -4 }, { -2461, 10, -3 }, { -11501, 10, -4 }, { -10048, 10, -4 }, { -2891, 10, -4 }, { -21571, 10, -4 }, { -28134, 10, -4 }, { -5194, 10, -4 }, { 8798, 10, -4 }, { 27434, 10, -4 }, { -19312, 10, -4 }, { 5819, 10, -4 }, { -31187, 10, -4 }, { -19978, 10, -4 }, { -8683, 10, -4 }, { -5443, 10, -4 } }, z { { 2879, 10, -4 }, { 2654, 10, -4 }, { 3047, 10, -4 }, { -1465, 10, -4 }, { 7121, 10, -4 }, { -6825, 10, -4 }, { 14432, 10, -4 }, { 5282, 10, -4 }, { -11943, 10, -4 }, { -6808, 10, -4 }, { -4512, 10, -4 }, { -4241, 10, -4 }, { 273, 10, -4 }, { -6855, 10, -4 }, { 81, 10, -3 }, { 2722, 10, -4 }, { -4448, 10, -4 }, { 333, 10, -4 }, { 7545, 10, -4 }, { 1307, 10, -4 }, { 14175, 10, -4 }, { -10869, 10, -4 }, { -14688, 10, -4 }, { 24054, 10, -4 }, { 164, 10, -2 }, { 2421, 10, -4 }, { 10442, 10, -4 }, { -20239, 10, -4 }, { -16588, 10, -4 }, { -581, 10, -3 }, { -10559, 10, -4 }, { 6434, 10, -4 }, { -6335, 10, -4 }, { 8824, 10, -4 }, { 1739, 10, -3 }, { 305, 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 "019E08B800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 611689, 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 { 30473, 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 { "10493431 412 17838328937035062776", "108231 29 18334856121305392202", "10906281 52 18055633906618655509", "11578080 2 17200758286516975297", "11582403 64 15808816268314192973", "11796584 16 17095232592967791931", "12251169 10 18273500070041331647", "12553582 1 18413113844158750583", "12633257 1 18339654399119216739", "12714826 92 17749666294939351231", "12824470 246 17387123183430617970", "13103583 49 18341630195707434611", "13140716 1 18341046307503900512", "13533116 47 18192720162425454203", "13544653 18 18260548913528809718", "13583140 156 13542167386311812718", "14022349 108 18269551805100183712", "14787075 74 18186523224348692674", "14790565 3 17905330985108967636", "15422964 175 18340208466563168814", "15475509 84 18130798815227661409", "15501101 241 18261957461239056949", "15527383 91 18411143532623019187", "16945 1 18267854171826181901", "17492 89 18122063363059844235", "1813 80 18272101478038611142", "18785283 64 18045499978749864308", "19591789 44 17616255123232810372", "20028762 73 18058727047708498935", "20645477 70 18118668041103545855", "20671657 1 18124881410738490997", "20681677 274 18192438678537010107", "20739085 24 18341619243366710448", "21029758 27 18410572873213922660", "21041028 32 18412265016903003004", "21061003 4 18409163312128679679", "21524375 3 17410218730115081397", "2255824 54 18196380444443357789", "22950370 63 18411429392666724838", "2297311 6 18340778031499618022", "23402539 116 18187923933073828274", "2748010 2 18197191733880389620", "3091708 16 9139175297686578304", "31174 14 18264203784969394101", "314173 85 18342178821412114894", "3286 77 18261959643230252943", "3421961 26 18337953501479658769", "458136 41 17902521715498123629", "5104073 3 18125707995356060690", "58807428 26 17693638717262749688", "7097593 13 18271254906110049449", "7364860 26 18267588103102734173", "81228 2 17979359651038563293" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36842, 10, -2 }, { 826, 10, -2 }, { 328, 10, -2 }, { 99, 10, -2 }, { 91, 10, -2 }, { 33, 10, -1 }, { -5, 10, -2 }, { -743, 10, -2 }, { -315, 10, -2 }, { -12, 10, -1 }, { -22, 10, -2 }, { 69, 10, -2 }, { -16, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 791998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2048, 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, 21, 3, 15, 9, 17, 19, 12, 22, 16, 14, 18, 20, 4, 2, 13, 11, 7, 8, 10, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.23", "10 -0.17", "11 0.03", "12 -0.14", "13 0.08", "14 -0.15", "15 0.71", "16 -0.15", "17 -0.15", "18 0.08", "19 0.28", "2 -0.36", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.81", "5 0.27", "6 0.27", "9 0.41" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 4 5 6 7 8 rings", "6 1 10 11 12 13 15 rings", "6 11 13 14 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }