PC-Compounds ::= { { id { id cid 15051744 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, o, o, o, o, o, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 10, 13, 13, 23, 16, 22, 28, 23, 26, 30, 26, 31, 28, 11, 12, 16, 14, 17, 12, 13, 32, 14, 33, 15, 34, 35, 18, 20, 19, 18, 21, 22, 36, 37, 38, 39, 40, 24, 41, 25, 27, 25, 26, 42, 43, 44, 45, 46, 29, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 13, below 32, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 14, below 33, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 11, below 15, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 17021, 10, -4 }, { 32471, 10, -4 }, { 39959, 10, -4 }, { -17181, 10, -4 }, { 2246, 10, -3 }, { -52066, 10, -4 }, { -48242, 10, -4 }, { -13905, 10, -4 }, { 32108, 10, -4 }, { 603, 10, -3 }, { 23299, 10, -4 }, { 18132, 10, -4 }, { 20318, 10, -4 }, { 10242, 10, -4 }, { 8658, 10, -4 }, { 41651, 10, -4 }, { -5781, 10, -4 }, { -4944, 10, -4 }, { 55, 10, -1 }, { 10538, 10, -4 }, { -18211, 10, -4 }, { -16787, 10, -4 }, { 3206, 10, -3 }, { -29828, 10, -4 }, { -29116, 10, -4 }, { -42998, 10, -4 }, { 4538, 10, -3 }, { -15549, 10, -4 }, { -16132, 10, -4 }, { -64805, 10, -4 }, { -3978, 10, -3 }, { 24534, 10, -4 }, { 15528, 10, -4 }, { 1708, 10, -4 }, { 16463, 10, -4 }, { 54628, 10, -4 }, { 57993, 10, -4 }, { 62388, 10, -4 }, { 2913, 10, -4 }, { 20556, 10, -4 }, { -1875, 10, -3 }, { -38159, 10, -4 }, { -41937, 10, -4 }, { 53107, 10, -4 }, { 47685, 10, -4 }, { 45041, 10, -4 }, { -7751, 10, -4 }, { -25643, 10, -4 }, { -15468, 10, -4 }, { -69949, 10, -4 }, { -70821, 10, -4 }, { -63788, 10, -4 }, { -45519, 10, -4 }, { -36653, 10, -4 }, { -31084, 10, -4 } }, y { { -4114, 10, -4 }, { 10403, 10, -4 }, { -23231, 10, -4 }, { 25076, 10, -4 }, { 21313, 10, -4 }, { -5123, 10, -4 }, { -15073, 10, -4 }, { 14188, 10, -4 }, { -17523, 10, -4 }, { -12294, 10, -4 }, { -6497, 10, -4 }, { -20427, 10, -4 }, { 3255, 10, -4 }, { -24385, 10, -4 }, { 12808, 10, -4 }, { -21638, 10, -4 }, { -606, 10, -3 }, { 6831, 10, -4 }, { -24051, 10, -4 }, { 2555, 10, -3 }, { -12475, 10, -4 }, { 12954, 10, -4 }, { 19115, 10, -4 }, { -6189, 10, -4 }, { 6504, 10, -4 }, { -13053, 10, -4 }, { 25831, 10, -4 }, { 24403, 10, -4 }, { 38184, 10, -4 }, { -11239, 10, -4 }, { -23043, 10, -4 }, { -1841, 10, -4 }, { -2588, 10, -3 }, { -30627, 10, -4 }, { -30488, 10, -4 }, { -22263, 10, -4 }, { -34423, 10, -4 }, { -1731, 10, -3 }, { 33024, 10, -4 }, { 29421, 10, -4 }, { -22367, 10, -4 }, { 11421, 10, -4 }, { -22818, 10, -4 }, { 18356, 10, -4 }, { 31466, 10, -4 }, { 3279, 10, -3 }, { 44164, 10, -4 }, { 42904, 10, -4 }, { 37491, 10, -4 }, { -12019, 10, -4 }, { -4953, 10, -4 }, { -21132, 10, -4 }, { -25997, 10, -4 }, { -32148, 10, -4 }, { -1741, 10, -3 } }, z { { -16377, 10, -4 }, { -6878, 10, -4 }, { 25586, 10, -4 }, { 7699, 10, -4 }, { -2461, 10, -3 }, { -14699, 10, -4 }, { 6448, 10, -4 }, { 28162, 10, -4 }, { 436, 10, -3 }, { -13278, 10, -4 }, { 6929, 10, -4 }, { 6016, 10, -4 }, { -4356, 10, -4 }, { -6149, 10, -4 }, { -1198, 10, -4 }, { 13522, 10, -4 }, { -8718, 10, -4 }, { -2932, 10, -4 }, { 7014, 10, -4 }, { 2668, 10, -4 }, { -9881, 10, -4 }, { 147, 10, -3 }, { -1735, 10, -3 }, { -549, 10, -3 }, { 149, 10, -4 }, { -682, 10, -3 }, { -18786, 10, -4 }, { 21623, 10, -4 }, { 27514, 10, -4 }, { -16273, 10, -4 }, { 14635, 10, -4 }, { 16621, 10, -4 }, { 14973, 10, -4 }, { -3264, 10, -4 }, { -12807, 10, -4 }, { -3772, 10, -4 }, { 8747, 10, -4 }, { 11431, 10, -4 }, { 4079, 10, -4 }, { 4305, 10, -4 }, { -14378, 10, -4 }, { 3679, 10, -4 }, { -11723, 10, -4 }, { -20751, 10, -4 }, { -9711, 10, -4 }, { -27218, 10, -4 }, { 23867, 10, -4 }, { 24925, 10, -4 }, { 38409, 10, -4 }, { -6652, 10, -4 }, { -22894, 10, -4 }, { -20834, 10, -4 }, { 23468, 10, -4 }, { 9427, 10, -4 }, { 18135, 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 "00E5ABE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123264, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41236, 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 { "10169797 241 17410198934969939631", "10759866 29 18187930650265289262", "11007060 377 18118429430243919092", "11135609 187 17751368494280989500", "11578080 2 18194093310092750308", "11763715 3 17558798837479490318", "12160290 23 17416135979821255201", "12166972 35 18335405851386263535", "12293681 160 17838073845821067540", "12293681 25 16226629488050418545", "12553582 1 17917438678588893295", "12592029 89 17750235975233281932", "12788726 201 18201449085810164905", "12892183 10 17772730707622443370", "12930653 34 17415549926758408042", "13009979 54 18340771434070609344", "13140716 1 17481708554987851495", "133893 2 17896057506507914228", "13540713 5 18338809913621848404", "14068700 675 18266157496630651363", "14178342 30 17984143660358671707", "14787075 74 17833568051443608455", "14955137 171 18411696552923886182", "15842332 3 18267040383135317808", "1813 80 18115866292366422886", "19319366 153 18120376724864306982", "20642791 105 18197484139823064421", "2132832 1 18337666429992042132", "21421861 104 18265073391308613395", "23558518 356 17983869873953754039", "23559900 14 17894622677945627735", "25147074 1 18339369573572077860", "3004659 81 18335128778904304303", "312423 11 18338531767333852350", "394222 165 17968937634032914824", "469060 322 17898278408738380986", "57527293 21 17831579778587332378", "70251023 43 17531799147979355806" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58105, 10, -2 }, { 1021, 10, -2 }, { 386, 10, -2 }, { 238, 10, -2 }, { 577, 10, -2 }, { 208, 10, -2 }, { -89, 10, -2 }, { -681, 10, -2 }, { 194, 10, -2 }, { -175, 10, -2 }, { -208, 10, -2 }, { -46, 10, -2 }, { 138, 10, -2 }, { -427, 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 { 1252028, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 48, 8, 35, 65, 38, 30, 79, 33, 53, 88, 21, 51, 61, 27, 29, 60, 22, 11, 52, 37, 64, 87, 36, 17, 78, 58, 23, 55, 39, 20, 54, 69, 13, 25, 80, 90, 83, 50, 34, 28, 67, 31, 63, 15, 82, 4, 32, 72, 57, 85, 41, 19, 14, 16, 68, 77, 12, 24, 81, 56, 74, 86, 5, 46, 59, 26, 73, 3, 10, 9, 42, 47, 75, 62, 40, 6, 44, 71, 7, 18, 66, 84, 2, 70, 43, 45, 49, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.26", "10 -0.49", "11 -0.05", "12 -0.05", "13 0.79", "14 0.46", "15 -0.17", "16 0.57", "17 0.1", "18 0.03", "19 0.06", "2 -0.43", "20 -0.3", "21 -0.15", "22 0.08", "23 0.66", "24 -0.14", "25 -0.15", "26 0.7", "27 0.06", "28 0.66", "29 0.06", "3 -0.57", "30 0.28", "31 0.28", "32 0.1", "33 0.1", "39 0.15", "4 -0.23", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.56", "7 -0.56", "8 -0.57", "9 -0.36" } }, { 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 { 86, 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 { "8", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 10 13 15 17 18 rings", "6 17 18 21 22 24 25 rings", "7 1 9 10 11 12 13 14 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }