PC-Compounds ::= { { id { id cid 3835861 }, 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 { n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 19, 19, 20 }, aid2 { 10, 15, 15, 33, 34, 17, 20, 18, 6, 7, 11, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 10, 12, 28, 29, 30, 13, 14, 15, 18, 16, 17, 19, 31, 32, 20, 35, 36 }, order { single, double, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 21, parity any, type tetrahedral } }, 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 { { 17887, 10, -4 }, { 2193, 10, -4 }, { -29284, 10, -4 }, { -30155, 10, -4 }, { 28117, 10, -4 }, { 37676, 10, -4 }, { 13593, 10, -4 }, { 35082, 10, -4 }, { 10507, 10, -4 }, { 20529, 10, -4 }, { 31362, 10, -4 }, { -2781, 10, -4 }, { -5697, 10, -4 }, { -13682, 10, -4 }, { 4907, 10, -4 }, { -18709, 10, -4 }, { -19171, 10, -4 }, { -1925, 10, -3 }, { -29116, 10, -4 }, { -34007, 10, -4 }, { 29364, 10, -4 }, { 36337, 10, -4 }, { 48104, 10, -4 }, { 7125, 10, -4 }, { 11561, 10, -4 }, { 4084, 10, -3 }, { 3864, 10, -3 }, { 24567, 10, -4 }, { 30458, 10, -4 }, { 41589, 10, -4 }, { -14688, 10, -4 }, { -1561, 10, -3 }, { 10254, 10, -4 }, { -6105, 10, -4 }, { -33266, 10, -4 }, { -42117, 10, -4 } }, y { { 22199, 10, -4 }, { 39861, 10, -4 }, { -19856, 10, -4 }, { 25623, 10, -4 }, { -18879, 10, -4 }, { -9362, 10, -4 }, { -15578, 10, -4 }, { 507, 10, -3 }, { -855, 10, -4 }, { 8887, 10, -4 }, { -33439, 10, -4 }, { 3496, 10, -4 }, { 17079, 10, -4 }, { -6171, 10, -4 }, { 25944, 10, -4 }, { -10766, 10, -4 }, { -10896, 10, -4 }, { 21813, 10, -4 }, { -19988, 10, -4 }, { -24181, 10, -4 }, { -17465, 10, -4 }, { -10306, 10, -4 }, { -11955, 10, -4 }, { -2115, 10, -3 }, { -19154, 10, -4 }, { 11831, 10, -4 }, { 6509, 10, -4 }, { -40208, 10, -4 }, { -35424, 10, -4 }, { -35905, 10, -4 }, { -7321, 10, -4 }, { -7636, 10, -4 }, { 45995, 10, -4 }, { 43214, 10, -4 }, { -23777, 10, -4 }, { -31364, 10, -4 } }, z { { 186, 10, -4 }, { 205, 10, -4 }, { 11966, 10, -4 }, { -33, 10, -4 }, { 3495, 10, -4 }, { -3774, 10, -4 }, { -286, 10, -4 }, { 507, 10, -4 }, { 18, 10, -3 }, { 91, 10, -4 }, { 231, 10, -4 }, { 64, 10, -4 }, { 91, 10, -4 }, { -216, 10, -4 }, { 162, 10, -4 }, { -1226, 10, -3 }, { 11518, 10, -4 }, { 21, 10, -4 }, { -12208, 10, -4 }, { 59, 10, -4 }, { 14319, 10, -4 }, { -14631, 10, -4 }, { -16, 10, -2 }, { 6588, 10, -4 }, { -10466, 10, -4 }, { -592, 10, -3 }, { 10784, 10, -4 }, { 5518, 10, -4 }, { -10503, 10, -4 }, { 3271, 10, -4 }, { -21751, 10, -4 }, { 21245, 10, -4 }, { 352, 10, -4 }, { -4527, 10, -4 }, { -21477, 10, -4 }, { 644, 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 "003A87D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 635174, 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 { 35545, 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 { "10616163 171 18340208484165070046", "10967382 1 18122624946769741572", "1100329 8 18121213173649701905", "11578080 2 17345451847546569761", "11680986 33 18411976927718828672", "116883 192 18411695496039521861", "12553582 1 18411141376375980226", "12715332 25 18053659170807510737", "13140716 1 18338511924774907578", "13911987 19 17758108585635766820", "14178342 30 18338500968476989312", "14790565 3 17688326993595168437", "15042514 8 18194122906553293515", "16945 1 18194682802779543084", "19591789 44 17546165203556681937", "20028762 73 18057599868601709399", "20645477 70 17975681007544793751", "20739085 24 17757285034484277553", "21501502 16 18409165472470836078", "21524375 3 17545602249303187440", "2255824 54 17980203302984987830", "23184049 29 18337388232476311330", "2334 1 18410855469029306770", "23419403 2 17179057246587928740", "23558518 356 18114186371120473608", "23559900 14 18196646299404643610", "23598291 2 17627234799161267735", "23728640 28 17617088114665004266", "238 59 17184145949552024823", "2748010 2 18341040887370996556", "3084891 72 17763175848006834813", "3091708 16 9137211565671583704", "34934 24 18337389327639996992", "352729 6 18053102826376653742", "54173680 148 18266460906120821970", "58807428 26 16971109563068991792", "6138700 20 16106422763620124734", "77492 1 17270618093969921911", "7832392 63 18339360764683603632", "81228 2 18265318517718635104", "8272917 22 18051419766660117711", "8809292 202 18120939399913544538", "9709674 26 18126000456347410926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39167, 10, -2 }, { 589, 10, -2 }, { 427, 10, -2 }, { 9, 10, -1 }, { 157, 10, -2 }, { 205, 10, -2 }, { -2, 10, -2 }, { -417, 10, -2 }, { -14, 10, -2 }, { -61, 10, -2 }, { 4, 10, -2 }, { -61, 10, -2 }, { -46, 10, -2 }, { -9, 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 { 857708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2069, 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 "2010.05.05" }, value ivec { 1, 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 { "21", "1 -0.62", "10 0.17", "13 0.07", "15 0.41", "16 -0.15", "17 0.16", "18 0.48", "19 -0.15", "2 -0.9", "20 0.16", "3 -0.62", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "35 0.15", "36 0.15", "4 -0.56", "7 0.14", "8 0.14", "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 { 18, 10, -1 } }, { 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 2 donor", "1 3 acceptor", "1 4 acceptor", "3 1 2 15 cation", "6 1 9 10 12 13 15 rings", "6 3 14 16 17 19 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }