PC-Compounds ::= { { id { id cid 21969401 }, 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 { si, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 4, 5, 6, 11, 7, 8, 9, 12, 13, 14, 15, 8, 9, 16, 17, 18, 19, 20, 11, 12, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 8, below 16, parity counterclockwise, 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 }, conformers { { x { { -27209, 10, -4 }, { 61094, 10, -4 }, { 25514, 10, -4 }, { -27657, 10, -4 }, { -29009, 10, -4 }, { -39914, 10, -4 }, { 49151, 10, -4 }, { 54523, 10, -4 }, { 37653, 10, -4 }, { 1623, 10, -4 }, { -10956, 10, -4 }, { 14237, 10, -4 }, { -2662, 10, -3 }, { -29173, 10, -4 }, { -53255, 10, -4 }, { 50054, 10, -4 }, { 49402, 10, -4 }, { 59272, 10, -4 }, { 3757, 10, -3 }, { 38549, 10, -4 }, { 1172, 10, -4 }, { 2341, 10, -4 }, { -11252, 10, -4 }, { -10351, 10, -4 }, { 13828, 10, -4 }, { 15125, 10, -4 }, { -27646, 10, -4 }, { -16825, 10, -4 }, { -34607, 10, -4 }, { -30907, 10, -4 }, { -37275, 10, -4 }, { -19549, 10, -4 }, { -54895, 10, -4 }, { -55777, 10, -4 }, { -5998, 10, -3 } }, y { { 387, 10, -4 }, { 185, 10, -3 }, { -2841, 10, -4 }, { 1478, 10, -3 }, { -12407, 10, -4 }, { 289, 10, -4 }, { -4245, 10, -4 }, { 852, 10, -3 }, { -4179, 10, -4 }, { -1069, 10, -4 }, { -1025, 10, -4 }, { -2728, 10, -4 }, { 27123, 10, -4 }, { -25716, 10, -4 }, { 126, 10, -3 }, { -13359, 10, -4 }, { 17801, 10, -4 }, { 8112, 10, -4 }, { -13592, 10, -4 }, { 4097, 10, -4 }, { -9151, 10, -4 }, { 8218, 10, -4 }, { -10235, 10, -4 }, { 725, 10, -3 }, { -12148, 10, -4 }, { 5574, 10, -4 }, { 35215, 10, -4 }, { 28141, 10, -4 }, { 28236, 10, -4 }, { -32458, 10, -4 }, { -27198, 10, -4 }, { -28367, 10, -4 }, { 107, 10, -2 }, { -721, 10, -3 }, { 1029, 10, -4 } }, z { { -729, 10, -4 }, { 2462, 10, -4 }, { -395, 10, -4 }, { -9338, 10, -4 }, { -1142, 10, -3 }, { 10233, 10, -4 }, { -2602, 10, -4 }, { -8392, 10, -4 }, { 6876, 10, -4 }, { -126, 10, -4 }, { 8587, 10, -4 }, { 8251, 10, -4 }, { -2387, 10, -4 }, { -6464, 10, -4 }, { 5446, 10, -4 }, { -8345, 10, -4 }, { -6209, 10, -4 }, { -18109, 10, -4 }, { 12489, 10, -4 }, { 14018, 10, -4 }, { -7544, 10, -4 }, { -5938, 10, -4 }, { 14529, 10, -4 }, { 15754, 10, -4 }, { 13845, 10, -4 }, { 15356, 10, -4 }, { -9683, 10, -4 }, { 241, 10, -3 }, { 5027, 10, -4 }, { -14908, 10, -4 }, { 76, 10, -3 }, { -1957, 10, -4 }, { 136, 10, -4 }, { -1029, 10, -4 }, { 14076, 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 "014F39F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 223519, 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 { 10149, 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 { "10680689 15 18411136939589821962", "11315181 36 10375866390132520926", "12091667 2 18260830402228977954", "12390115 104 18058178219844228153", "12916748 109 18186807958994188160", "13167823 11 18261106327781342938", "13897977 58 18334296448717959721", "14123238 8 15864074273624219530", "15242439 84 16773798099654841114", "17834072 33 18335702767308434196", "17834076 25 17632297865227819210", "18186145 218 17774991397769881530", "20300324 65 18334010609748417436", "20325693 3 18272929427680001567", "20645477 56 18342454812100515313", "20645477 70 17702674242153679974", "20871999 31 18342450460945281623", "21426921 1 18411415116189833317", "23402539 116 17968095347769701491", "23557571 272 18131074809588354260", "23559900 14 17489297633445239074", "300161 21 18343014489346996434", "542803 24 18408608054472215456", "58051976 100 18202280337833097679", "633830 44 16128646458044203922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29756, 10, -2 }, { 1329, 10, -2 }, { 187, 10, -2 }, { 103, 10, -2 }, { 1909, 10, -2 }, { 31, 10, -2 }, { -2, 10, -2 }, { 102, 10, -2 }, { -46, 10, -2 }, { -273, 10, -2 }, { -66, 10, -2 }, { -33, 10, -2 }, { -8, 10, -2 }, { -57, 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 { 546376, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1901, 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 "2012.02.08" }, value ivec { 1, 16, 23, 13, 3, 5, 22, 7, 11, 9, 24, 18, 6, 12, 19, 21, 17, 4, 15, 2, 20, 14, 25, 10, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 0.97", "11 -0.08", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.1", "17 0.1", "18 0.1", "2 -0.3", "3 -0.56", "4 -0.58", "5 -0.58", "6 -0.58", "7 -0.05", "8 -0.05", "9 0.38" } }, { 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 { 96, 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 { "2", "1 2 acceptor", "1 3 acceptor" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }