PC-Compounds ::= { { id { id cid 16837 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 18, 3, 6, 11, 7, 29, 30, 9, 34, 35, 7, 12, 10, 14, 15, 10, 13, 20, 16, 17, 13, 21, 22, 16, 23, 17, 24, 25, 26, 19, 27, 28, 31, 32, 33 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 51416, 10, -4 }, { -9161, 10, -4 }, { -3834, 10, -4 }, { -23059, 10, -4 }, { -64949, 10, -4 }, { -23155, 10, -4 }, { -29992, 10, -4 }, { 37864, 10, -4 }, { -50899, 10, -4 }, { -43887, 10, -4 }, { 1009, 10, -3 }, { -30122, 10, -4 }, { -44015, 10, -4 }, { 31195, 10, -4 }, { 30645, 10, -4 }, { 17309, 10, -4 }, { 16757, 10, -4 }, { 57555, 10, -4 }, { 70242, 10, -4 }, { -49265, 10, -4 }, { -24852, 10, -4 }, { -49366, 10, -4 }, { 36458, 10, -4 }, { 35784, 10, -4 }, { 12205, 10, -4 }, { 1122, 10, -3 }, { 51064, 10, -4 }, { 59955, 10, -4 }, { -28141, 10, -4 }, { -12982, 10, -4 }, { 75279, 10, -4 }, { 77125, 10, -4 }, { 6802, 10, -3 }, { -70036, 10, -4 }, { -69945, 10, -4 } }, y { { -3482, 10, -4 }, { -1251, 10, -4 }, { -2932, 10, -4 }, { 23061, 10, -4 }, { -1402, 10, -4 }, { -1117, 10, -4 }, { 10801, 10, -4 }, { -3346, 10, -4 }, { -1306, 10, -4 }, { 10706, 10, -4 }, { -3069, 10, -4 }, { -13128, 10, -4 }, { -13224, 10, -4 }, { 8683, 10, -4 }, { -15239, 10, -4 }, { 8822, 10, -4 }, { -15099, 10, -4 }, { 8236, 10, -4 }, { 4286, 10, -4 }, { 19996, 10, -4 }, { -22463, 10, -4 }, { -22648, 10, -4 }, { 18115, 10, -4 }, { -24639, 10, -4 }, { 18234, 10, -4 }, { -24418, 10, -4 }, { 133, 10, -2 }, { 15099, 10, -4 }, { 31642, 10, -4 }, { 23221, 10, -4 }, { 13063, 10, -4 }, { -85, 10, -3 }, { -269, 10, -3 }, { -1011, 10, -3 }, { 7232, 10, -4 } }, z { { 1429, 10, -4 }, { -4631, 10, -4 }, { 659, 10, -3 }, { 31, 10, -4 }, { 34, 10, -3 }, { -3334, 10, -4 }, { -1059, 10, -4 }, { 2698, 10, -4 }, { -89, 10, -3 }, { 165, 10, -4 }, { 5304, 10, -4 }, { -4394, 10, -4 }, { -3169, 10, -4 }, { 5022, 10, -4 }, { 1676, 10, -4 }, { 6326, 10, -4 }, { 2979, 10, -4 }, { -3916, 10, -4 }, { -11168, 10, -4 }, { 1941, 10, -4 }, { -6184, 10, -4 }, { -4015, 10, -4 }, { 616, 10, -3 }, { -134, 10, -4 }, { 82, 10, -2 }, { 2171, 10, -4 }, { -11171, 10, -4 }, { 428, 10, -3 }, { 1701, 10, -4 }, { -817, 10, -4 }, { -15314, 10, -4 }, { -4375, 10, -4 }, { -19312, 10, -4 }, { -412, 10, -4 }, { 2003, 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 "000041C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 765616, 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 { 3552, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 12179848342788259036", "10366900 7 18408316709512991883", "10595046 47 18334856100046852986", "106641 1 15936418870029776337", "10968037 39 18334857230066207623", "11524674 6 15985104132701222527", "11796584 16 14333408965358139388", "12107183 9 17617091408751244659", "12236239 1 18040150695360197073", "12670543 26 18343028766371981526", "13288520 33 18272932739384493333", "13631057 29 16951415501740242323", "13668630 136 16200434688633588918", "13897977 58 18411136918468523613", "14123256 10 18261112985032950844", "14251718 22 18260548926418778318", "14251764 18 18202001024089911963", "14341114 176 18410295787409062047", "14528608 73 18408886265627260964", "14617045 38 18343023289592690975", "15183329 4 18272660017783331614", "15196674 1 18338795602647789193", "15788980 27 14261351358071182120", "17834072 33 18409728473916457156", "17834072 8 17632579357590029886", "18335252 98 18041287633992874235", "19784866 140 17060345098082692538", "200 152 18060415815852399115", "20281389 69 17312818295569410388", "20645477 70 18270962328506430182", "21267235 1 18340490058226383859", "221357 26 18273213097406391784", "22224240 67 12107788545210970856", "2297311 6 18202849855039421393", "23035841 295 17989489610826791270", "23402539 116 18333724728045531799", "23402655 69 18412260606166340144", "23557571 272 18202005404060066773", "23559900 14 18340479071204396185", "335352 9 18412539917555875701", "34797466 226 17846504759691486276", "3545911 37 18412261740048268729", "4073 2 17968101936160305098", "4214541 1 18341327808418687281", "4325135 7 18334014995141966556", "474 4 17676211303200687084", "5104073 3 18340762633360990659", "542803 24 18040150721166917626", "59755656 215 17846504720667411854", "59755656 520 17312818303231281306", "77779 3 18412822469593392283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36522, 10, -2 }, { 156, 10, -1 }, { 156, 10, -2 }, { 79, 10, -2 }, { 735, 10, -2 }, { 16, 10, -2 }, { -5, 10, -2 }, { 148, 10, -2 }, { -363, 10, -2 }, { -62, 10, -2 }, { 2, 10, -2 }, { 59, 10, -2 }, { 2, 10, -2 }, { -45, 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 { 776846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2038, 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, 8, 13, 9, 14, 11, 20, 15, 7, 19, 16, 4, 18, 17, 6, 3, 10, 5, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 -0.15", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.28", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "29 0.4", "3 -0.18", "30 0.4", "34 0.4", "35 0.4", "4 -0.9", "5 -0.9", "6 0.18", "7 0.1", "8 0.08", "9 0.1" } }, { 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 { "7", "1 1 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "1 5 donor", "6 6 7 9 10 12 13 rings", "6 8 11 14 15 16 17 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 12 } } }