PC-Compounds ::= { { id { id cid 657237 }, 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 }, element { f, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 20, 12, 14, 11, 27, 13, 28, 15, 30, 12, 16, 17, 17, 18, 16, 20, 19, 20, 19, 31, 32, 12, 13, 21, 22, 14, 23, 15, 24, 25, 26, 18, 29, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double } }, stereo { tetrahedral { center 11, above 3, top 13, bottom 12, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 6, bottom 11, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 15, below 24, parity clockwise, 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 }, conformers { { x { { -1783, 10, -3 }, { 16977, 10, -4 }, { 13959, 10, -4 }, { 42549, 10, -4 }, { 22698, 10, -4 }, { -1101, 10, -4 }, { -21246, 10, -4 }, { -7664, 10, -4 }, { -31888, 10, -4 }, { -46653, 10, -4 }, { 20869, 10, -4 }, { 13398, 10, -4 }, { 33731, 10, -4 }, { 29345, 10, -4 }, { 26782, 10, -4 }, { -10194, 10, -4 }, { -8281, 10, -4 }, { -22584, 10, -4 }, { -33698, 10, -4 }, { -1917, 10, -3 }, { 22239, 10, -4 }, { 16923, 10, -4 }, { 38864, 10, -4 }, { 36506, 10, -4 }, { 18791, 10, -4 }, { 35872, 10, -4 }, { 19466, 10, -4 }, { 50571, 10, -4 }, { -3503, 10, -4 }, { 21166, 10, -4 }, { -48032, 10, -4 }, { -54569, 10, -4 } }, y { { 30489, 10, -4 }, { 1067, 10, -4 }, { -478, 10, -3 }, { -14068, 10, -4 }, { 28277, 10, -4 }, { -12726, 10, -4 }, { -22411, 10, -4 }, { 10375, 10, -4 }, { 12553, 10, -4 }, { -6211, 10, -4 }, { -12001, 10, -4 }, { -11409, 10, -4 }, { -4771, 10, -4 }, { 571, 10, -3 }, { 19411, 10, -4 }, { -2692, 10, -4 }, { -24379, 10, -4 }, { -8899, 10, -4 }, { -757, 10, -4 }, { 17223, 10, -4 }, { -22325, 10, -4 }, { -19322, 10, -4 }, { -447, 10, -4 }, { 6644, 10, -4 }, { 19089, 10, -4 }, { 23364, 10, -4 }, { -4994, 10, -4 }, { -9196, 10, -4 }, { -33938, 10, -4 }, { 36944, 10, -4 }, { -16141, 10, -4 }, { -87, 10, -4 } }, z { { -3767, 10, -4 }, { 10566, 10, -4 }, { -19029, 10, -4 }, { 789, 10, -4 }, { 8928, 10, -4 }, { 3523, 10, -4 }, { 347, 10, -3 }, { -207, 10, -4 }, { -2219, 10, -4 }, { -621, 10, -4 }, { -8918, 10, -4 }, { 4372, 10, -4 }, { -5469, 10, -4 }, { 4779, 10, -4 }, { -1342, 10, -4 }, { 1464, 10, -4 }, { 4657, 10, -4 }, { 1471, 10, -4 }, { -46, 10, -3 }, { -1987, 10, -4 }, { -12292, 10, -4 }, { 1111, 10, -3 }, { -14113, 10, -4 }, { 13025, 10, -4 }, { -8801, 10, -4 }, { -5981, 10, -4 }, { -2704, 10, -3 }, { 3335, 10, -4 }, { 6321, 10, -4 }, { 4793, 10, -4 }, { 688, 10, -4 }, { -2045, 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 "000A075500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456529, 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 { 76732, 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 { "10498660 4 18262518207710646925", "10608611 8 18411980299410217008", "10967382 1 18337389460636290097", "11132069 177 18341606083333454825", "11615756 56 18412262817837140148", "12403259 226 18337669719915547486", "12403260 363 18410284783570954903", "12633257 1 18412830166021806224", "13134695 92 17274816914344194978", "13140716 1 18337398248202824531", "13764800 53 18041010548087410131", "13897977 150 18268989967453608409", "14790565 3 18410300194826651833", "15196674 1 18409729564706469881", "15219456 202 18270684289260430522", "15375462 6 18194966472753723302", "15536298 74 18341049713164591537", "15775835 57 18042691602328564016", "16945 1 18409159996066046787", "17802600 8 18409727344128990216", "17804303 29 18336551534102453278", "18186145 218 18271248205570697043", "200 152 17132113519961427359", "20233049 118 18262237690923002298", "20510252 161 18412263909191662137", "20905425 154 18267872872382820404", "21501502 16 18341053024842735642", "21524375 3 18188210875501708795", "21618674 68 18342175596176362853", "22802520 49 18341341066697984386", "23114952 82 18058751163980221350", "2334 1 18120939674522302811", "23402539 116 18411972542673218759", "23419403 2 16529722186166001231", "23557571 272 18123201352745210838", "23559900 14 18411980278225764586", "2748010 2 18193843862522817099", "3286 77 18335416842460729558", "351380 180 18412258424091079103", "4028521 119 18334850606904799551", "44154327 71 18118406369530479532", "5262128 65 17845950510782403676", "69090 78 18343862225554722711", "7364860 26 18341894134343029776", "81228 2 18188497994181231315", "9709674 26 18341899584140057614", "9981440 41 17247255705568975380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35593, 10, -2 }, { 666, 10, -2 }, { 273, 10, -2 }, { 92, 10, -2 }, { 97, 10, -2 }, { 137, 10, -2 }, { 23, 10, -2 }, { 4, 10, -2 }, { 26, 10, -2 }, { 12, 10, -2 }, { -28, 10, -2 }, { -53, 10, -2 }, { -6, 10, -2 }, { 72, 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 { 777376, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1957, 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 { 3, 1, 14, 13, 7, 15, 2, 9, 16, 4, 8, 5, 10, 12, 11, 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 { "26", "1 -0.19", "10 -0.9", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.04", "18 0.23", "19 0.41", "2 -0.56", "20 0.81", "27 0.4", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.4", "32 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.57", "9 -0.62" } }, { 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 { 3, 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 { "15", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "3 6 7 17 cation", "3 6 8 16 cation", "3 8 9 20 cation", "5 2 11 12 13 14 rings", "5 6 7 16 17 18 rings", "6 8 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }