PC-Compounds ::= { { id { id cid 67567465 }, 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 { o, o, o, o, o, n, n, n, n, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 13, 11, 28, 12, 29, 14, 34, 18, 36, 10, 15, 17, 16, 17, 15, 20, 31, 19, 20, 11, 21, 12, 22, 13, 23, 14, 24, 25, 26, 16, 18, 27, 19, 30, 32, 33, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 13, below 23, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 16, bottom 19, below 30, 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 { { 22516, 10, -4 }, { 19681, 10, -4 }, { 27536, 10, -4 }, { 46997, 10, -4 }, { -40034, 10, -4 }, { -269, 10, -4 }, { -11649, 10, -4 }, { -17773, 10, -4 }, { -42173, 10, -4 }, { 11681, 10, -4 }, { 17099, 10, -4 }, { 30111, 10, -4 }, { 34578, 10, -4 }, { 43823, 10, -4 }, { -13475, 10, -4 }, { -20355, 10, -4 }, { 328, 10, -4 }, { -35081, 10, -4 }, { -42497, 10, -4 }, { -31044, 10, -4 }, { 8373, 10, -4 }, { 10083, 10, -4 }, { 3769, 10, -3 }, { 39194, 10, -4 }, { 3897, 10, -3 }, { 53085, 10, -4 }, { 9662, 10, -4 }, { 11171, 10, -4 }, { 24253, 10, -4 }, { -37402, 10, -4 }, { -10976, 10, -4 }, { -3885, 10, -3 }, { -5308, 10, -3 }, { 52938, 10, -4 }, { -31754, 10, -4 }, { -49651, 10, -4 } }, y { { 544, 10, -4 }, { -27225, 10, -4 }, { 5541, 10, -4 }, { 12178, 10, -4 }, { 8702, 10, -4 }, { 2022, 10, -4 }, { 20496, 10, -4 }, { -13774, 10, -4 }, { -11202, 10, -4 }, { -6902, 10, -4 }, { -13406, 10, -4 }, { -6076, 10, -4 }, { -2228, 10, -4 }, { 9782, 10, -4 }, { -1344, 10, -4 }, { 10132, 10, -4 }, { 1529, 10, -3 }, { 11691, 10, -4 }, { 3322, 10, -4 }, { -17545, 10, -4 }, { -14208, 10, -4 }, { -1277, 10, -3 }, { -12104, 10, -4 }, { -10837, 10, -4 }, { 18824, 10, -4 }, { 8004, 10, -4 }, { 20638, 10, -4 }, { -31444, 10, -4 }, { 2576, 10, -4 }, { 2225, 10, -3 }, { -21293, 10, -4 }, { 5549, 10, -4 }, { 62, 10, -2 }, { 19872, 10, -4 }, { -2853, 10, -3 }, { 10139, 10, -4 } }, z { { 10122, 10, -4 }, { -6193, 10, -4 }, { -19005, 10, -4 }, { 17286, 10, -4 }, { -14827, 10, -4 }, { 1648, 10, -4 }, { -3344, 10, -4 }, { 4996, 10, -4 }, { 6484, 10, -4 }, { 4203, 10, -4 }, { -8589, 10, -4 }, { -11216, 10, -4 }, { 2824, 10, -4 }, { 367, 10, -3 }, { 2179, 10, -4 }, { -96, 10, -3 }, { -1689, 10, -4 }, { -1796, 10, -4 }, { 8685, 10, -4 }, { 5523, 10, -4 }, { 1166, 10, -3 }, { -16975, 10, -4 }, { -16315, 10, -4 }, { 7828, 10, -4 }, { -14, 10, -3 }, { -1878, 10, -4 }, { -2775, 10, -4 }, { -4108, 10, -4 }, { -27664, 10, -4 }, { 87, 10, -4 }, { 5859, 10, -4 }, { 18793, 10, -4 }, { 8496, 10, -4 }, { 17531, 10, -4 }, { 479, 10, -3 }, { -14719, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0406FF6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 435427, 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 { 76169, 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 { "10366900 7 17917417744406843361", "11132069 177 18334577940536793073", "12173636 292 18191589649338522853", "12236239 1 17095242523474985528", "12553582 1 18263097629143119189", "128620 24 18113625585687780607", "13214271 11 18411411838929371845", "13224815 77 18410860953391352887", "13296908 3 18337680728254564575", "14004511 7 11602537619865953957", "15219456 202 18343585122632848394", "15375358 24 18411976957767424617", "15788980 27 16587740927945631065", "16945 1 18337397054122736093", "17349148 13 16370446648366697248", "17980427 23 17895753019143943660", "18186145 218 17896890850279848127", "19784866 170 18412265051489172578", "20279233 1 18413670192784068443", "20510252 161 18269276768559291401", "20645477 70 17489023751933751878", "20715895 44 17387957695697959837", "21079973 296 18408606984803799659", "23402539 116 18114175346028822406", "23557571 272 18408893936027394808", "23559900 14 18263932046768167054", "2748010 2 18264484169156455561", "296302 2 17989203754672098369", "3286 77 14634877465296676271", "34934 24 18408878521495310043", "474 4 15050577557815630650", "5104073 3 18339365166998748155", "633830 44 16988294075038687895", "7364860 26 18194693789522612293", "81228 2 18116451266247207313", "9709674 26 18198343944387512006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36232, 10, -2 }, { 889, 10, -2 }, { 195, 10, -2 }, { 122, 10, -2 }, { 14, 10, -2 }, { 6, 10, -1 }, { 19, 10, -2 }, { -117, 10, -2 }, { -152, 10, -2 }, { -18, 10, -2 }, { 14, 10, -2 }, { 79, 10, -2 }, { -17, 10, -2 }, { 133, 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 { 773504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1989, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 80, 61, 65, 53, 69, 92, 15, 42, 86, 50, 75, 5, 66, 95, 71, 8, 27, 96, 37, 83, 44, 68, 13, 73, 77, 54, 82, 88, 19, 89, 33, 29, 31, 74, 62, 87, 47, 52, 67, 85, 16, 10, 25, 34, 94, 49, 23, 81, 46, 93, 12, 26, 84, 24, 79, 64, 30, 2, 4, 22, 57, 91, 17, 28, 20, 72, 6, 43, 51, 14, 21, 11, 63, 40, 41, 59, 3, 48, 56, 18, 9, 78, 35, 32, 7, 70, 58, 76, 39, 38, 90, 36, 55, 45, 60 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 0.54", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 -0.07", "16 0.05", "17 0.04", "18 0.46", "19 0.25", "2 -0.68", "20 0.44", "27 0.15", "28 0.4", "29 0.4", "3 -0.68", "31 0.4", "34 0.4", "35 0.06", "36 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.57", "8 -0.53", "9 -0.7" } }, { 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 { 36, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 8 donor", "3 6 7 17 cation", "3 8 9 20 cation", "5 1 10 11 12 13 rings", "5 6 7 15 16 17 rings", "7 8 9 15 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }