PC-Compounds ::= { { id { id cid 46779887 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 8, bottom 4, below 20, 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 }, conformers { { x { { 21495, 10, -4 }, { 9575, 10, -4 }, { -6163, 10, -4 }, { 4383, 10, -4 }, { 35291, 10, -4 }, { -35694, 10, -4 }, { -16545, 10, -4 }, { -8534, 10, -4 }, { 1033, 10, -4 }, { 12278, 10, -4 }, { 19078, 10, -4 }, { -73, 10, -3 }, { 29387, 10, -4 }, { -29462, 10, -4 }, { -35393, 10, -4 }, { -15444, 10, -4 }, { 5434, 10, -4 }, { 8487, 10, -4 }, { 24251, 10, -4 }, { -7477, 10, -4 }, { 24639, 10, -4 }, { 37222, 10, -4 }, { -12225, 10, -4 }, { -13261, 10, -4 }, { 5326, 10, -4 }, { 41802, 10, -4 }, { -30777, 10, -4 }, { -46168, 10, -4 }, { -33706, 10, -4 } }, y { { 21396, 10, -4 }, { -12586, 10, -4 }, { 25766, 10, -4 }, { -11023, 10, -4 }, { -17723, 10, -4 }, { -795, 10, -3 }, { 942, 10, -4 }, { 2066, 10, -4 }, { 14023, 10, -4 }, { 11444, 10, -4 }, { -192, 10, -3 }, { -1092, 10, -3 }, { -5225, 10, -4 }, { -3989, 10, -4 }, { -4303, 10, -4 }, { 3731, 10, -4 }, { 15929, 10, -4 }, { 11901, 10, -4 }, { -1571, 10, -4 }, { -19507, 10, -4 }, { -6142, 10, -4 }, { 2402, 10, -4 }, { 3292, 10, -4 }, { 26984, 10, -4 }, { -20333, 10, -4 }, { -19624, 10, -4 }, { -1237, 10, -3 }, { -605, 10, -3 }, { 5235, 10, -4 } }, z { { 217, 10, -3 }, { 207, 10, -4 }, { -2879, 10, -4 }, { -22896, 10, -4 }, { 8188, 10, -4 }, { -5008, 10, -4 }, { 4788, 10, -4 }, { -7226, 10, -4 }, { -6501, 10, -4 }, { 3455, 10, -4 }, { 563, 10, -4 }, { -959, 10, -3 }, { 11286, 10, -4 }, { 4806, 10, -4 }, { 18638, 10, -4 }, { -15591, 10, -4 }, { -16366, 10, -4 }, { 13724, 10, -4 }, { -9112, 10, -4 }, { -8642, 10, -4 }, { 21112, 10, -4 }, { 11751, 10, -4 }, { 13676, 10, -4 }, { -9412, 10, -4 }, { -25531, 10, -4 }, { 15155, 10, -4 }, { 24396, 10, -4 }, { 17982, 10, -4 }, { 23721, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9CDEF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 257433, 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 { 50794, 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 { "10219947 1 18411420656666035509", "10465860 71 14706928445195997947", "11086676 242 18411426089588759672", "11471102 22 18335703870513616873", "12251169 10 18343301474460786339", "12423570 1 14291709260513499772", "124424 183 18114736054262399469", "13571099 52 15195290823891609099", "14817 1 10647875894330033477", "15775835 57 17845384417129271017", "16945 1 18341609304590620622", "17357990 137 17632025254836884201", "18186145 218 9943537331168762625", "20645477 70 18188197793215869955", "20653085 51 12534765219460303410", "20671657 53 15864078641311002014", "20871998 184 18127673955973063604", "21524375 3 17477500058558513733", "22112679 90 17843946264383227268", "2748010 2 17841145550669542318", "528862 383 18263357160873672528", "549884 4 11314310593952263419", "81228 2 17974864864963671789" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 518, 10, -2 }, { 192, 10, -2 }, { 146, 10, -2 }, { 23, 10, -1 }, { 115, 10, -2 }, { 32, 10, -2 }, { -233, 10, -2 }, { -287, 10, -2 }, { -108, 10, -2 }, { 5, 10, -2 }, { 39, 10, -2 }, { -56, 10, -2 }, { -4, 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 { 534609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 156, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 12, 16, 14, 2, 13, 7, 5, 4, 15, 1, 8, 11, 6, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.34", "10 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "9 0.28" } }, { 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 { 42, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }