PC-Compounds ::= { { id { id cid 20816951 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28 }, aid2 { 6, 8, 32, 8, 19, 12, 19, 27, 28, 6, 10, 11, 29, 30, 31, 8, 9, 12, 13, 16, 33, 34, 35, 36, 37, 38, 17, 14, 39, 15, 20, 18, 21, 18, 40, 23, 24, 41, 25, 22, 42, 26, 43, 26, 44, 27, 45, 28, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -21349, 10, -4 }, { -34271, 10, -4 }, { -23823, 10, -4 }, { 20751, 10, -4 }, { -29169, 10, -4 }, { -32829, 10, -4 }, { -10479, 10, -4 }, { -22091, 10, -4 }, { 2422, 10, -4 }, { -20544, 10, -4 }, { -22385, 10, -4 }, { -11965, 10, -4 }, { 10271, 10, -4 }, { 22816, 10, -4 }, { 27464, 10, -4 }, { 6995, 10, -4 }, { -805, 10, -4 }, { 19431, 10, -4 }, { -34407, 10, -4 }, { 30846, 10, -4 }, { 4001, 10, -3 }, { 43285, 10, -4 }, { 2964, 10, -4 }, { 6191, 10, -4 }, { -47695, 10, -4 }, { 47858, 10, -4 }, { 13712, 10, -4 }, { 16796, 10, -4 }, { -38567, 10, -4 }, { -39929, 10, -4 }, { -37982, 10, -4 }, { -12246, 10, -4 }, { -25335, 10, -4 }, { -19149, 10, -4 }, { -10608, 10, -4 }, { -28566, 10, -4 }, { -20887, 10, -4 }, { -12582, 10, -4 }, { 6638, 10, -4 }, { 998, 10, -4 }, { 22802, 10, -4 }, { 27474, 10, -4 }, { 43785, 10, -4 }, { 49398, 10, -4 }, { -225, 10, -3 }, { 3551, 10, -4 }, { -51773, 10, -4 }, { -54754, 10, -4 }, { -46766, 10, -4 }, { 57542, 10, -4 }, { 17051, 10, -4 }, { 22577, 10, -4 } }, y { { 17173, 10, -4 }, { -2354, 10, -4 }, { -24069, 10, -4 }, { -44898, 10, -4 }, { 40448, 10, -4 }, { 25589, 10, -4 }, { -432, 10, -3 }, { 3068, 10, -4 }, { 1835, 10, -4 }, { 45205, 10, -4 }, { 43647, 10, -4 }, { -17979, 10, -4 }, { 5736, 10, -4 }, { 11721, 10, -4 }, { 13785, 10, -4 }, { 3865, 10, -4 }, { -27167, 10, -4 }, { 98, 10, -2 }, { -15779, 10, -4 }, { 15709, 10, -4 }, { 19771, 10, -4 }, { 2164, 10, -3 }, { -32525, 10, -4 }, { -30667, 10, -4 }, { -22143, 10, -4 }, { 23666, 10, -4 }, { -41267, 10, -4 }, { -39491, 10, -4 }, { 46117, 10, -4 }, { 23055, 10, -4 }, { 23963, 10, -4 }, { 21355, 10, -4 }, { 42872, 10, -4 }, { 56061, 10, -4 }, { 40611, 10, -4 }, { 40315, 10, -4 }, { 54448, 10, -4 }, { 38845, 10, -4 }, { 4135, 10, -4 }, { 893, 10, -4 }, { 11289, 10, -4 }, { 14222, 10, -4 }, { 21453, 10, -4 }, { 24676, 10, -4 }, { -30039, 10, -4 }, { -26699, 10, -4 }, { -25695, 10, -4 }, { -15024, 10, -4 }, { -30646, 10, -4 }, { 28284, 10, -4 }, { -45717, 10, -4 }, { -42534, 10, -4 } }, z { { 725, 10, -4 }, { -2543, 10, -4 }, { -2817, 10, -4 }, { 1604, 10, -4 }, { 1014, 10, -4 }, { -18, 10, -3 }, { 534, 10, -4 }, { -468, 10, -4 }, { 2776, 10, -4 }, { -10688, 10, -4 }, { 14345, 10, -4 }, { -734, 10, -4 }, { -8078, 10, -4 }, { -607, 10, -3 }, { 7136, 10, -4 }, { 15763, 10, -4 }, { 63, 10, -4 }, { 17945, 10, -4 }, { -3605, 10, -4 }, { -1688, 10, -3 }, { 9145, 10, -4 }, { -14701, 10, -4 }, { 12329, 10, -4 }, { -11433, 10, -4 }, { -5889, 10, -4 }, { -1714, 10, -4 }, { 1256, 10, -3 }, { -10138, 10, -4 }, { 654, 10, -4 }, { 7793, 10, -4 }, { -973, 10, -3 }, { -784, 10, -4 }, { -20255, 10, -4 }, { -10237, 10, -4 }, { -10641, 10, -4 }, { 22748, 10, -4 }, { 15391, 10, -4 }, { 15208, 10, -4 }, { -18224, 10, -4 }, { 24334, 10, -4 }, { 28181, 10, -4 }, { -27117, 10, -4 }, { 19209, 10, -4 }, { -23149, 10, -4 }, { 21518, 10, -4 }, { -21183, 10, -4 }, { 3621, 10, -4 }, { -10279, 10, -4 }, { -12716, 10, -4 }, { -24, 10, -4 }, { 21875, 10, -4 }, { -18801, 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 "013DA43700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96057, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45834, 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 { "10006869 2 18199755748495287569", "10165383 225 18127717962103334625", "102385 1 18267021661689112719", "107951 10 17825107271283359802", "1100329 8 17835804088664078555", "11049842 53 18409170979189018024", "11578080 2 17532917317119899903", "11582403 64 16051473970315981016", "12173636 292 18338793519857955548", "12236239 1 17460580657285741238", "12788726 201 18265332991869406752", "133893 2 18190445087355810039", "13617811 41 18265330805794090517", "13911987 19 18118676854239138165", "14251757 5 17903927995491648276", "14955137 171 17976276943147566395", "15439362 3 17977379435129743932", "16988056 13 16822478671800889693", "18365409 1 16550819169331344765", "18785283 64 17833845867282658929", "20028762 73 17479741963063682423", "20101258 96 17111580437092605096", "20600515 1 17695326467368162569", "20642791 239 17762080760554238982", "20905425 154 18343584014732175095", "21285901 2 17916040129251515924", "22311459 1 18194399129719177999", "23366157 5 18189331273455374459", "23558518 356 18264762156830770643", "266924 87 18411411822113558295", "283562 15 18340209691003400841", "3178227 256 17475525976189664457", "350125 39 17979640031526626505", "469060 322 18265352757947194017", "5252454 2 18199760158752006841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5563, 10, -1 }, { 731, 10, -2 }, { 712, 10, -2 }, { 144, 10, -2 }, { 465, 10, -2 }, { 152, 10, -2 }, { 18, 10, -2 }, { 254, 10, -2 }, { -199, 10, -2 }, { -421, 10, -2 }, { 62, 10, -2 }, { 107, 10, -2 }, { 2, 10, -2 }, { -32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 122299, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2944, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 8, 4, 11, 7, 6, 10, 3, 9, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.87", "12 0.31", "13 -0.15", "16 -0.15", "18 -0.15", "19 0.48", "2 -0.62", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 0.16", "28 0.16", "3 -0.62", "32 0.4", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "50 0.15", "51 0.15", "52 0.15", "6 0.37", "8 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 { "9", "1 1 donor", "1 4 acceptor", "3 1 2 8 cation", "3 2 3 19 cation", "3 5 10 11 hydrophobe", "6 14 15 20 21 22 26 rings", "6 2 3 7 8 12 19 rings", "6 4 17 23 24 27 28 rings", "6 9 13 14 15 16 18 rings" } } }, count { heavy-atom 28, 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 3 } } }