PC-Compounds ::= { { id { id cid 16759115 }, 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 }, element { f, f, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 22, 28, 10, 13, 11, 17, 12, 18, 17, 21, 18, 24, 17, 18, 11, 12, 30, 14, 31, 32, 33, 15, 16, 34, 15, 35, 36, 19, 20, 22, 23, 25, 37, 38, 26, 27, 39, 29, 40, 41, 42, 43, 44, 28, 45, 28, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, triple, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 16, below 34, 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 }, conformers { { x { { 56722, 10, -4 }, { 83666, 10, -4 }, { -169, 10, -4 }, { -17923, 10, -4 }, { -36175, 10, -4 }, { -2623, 10, -3 }, { -57885, 10, -4 }, { -33195, 10, -4 }, { -43142, 10, -4 }, { -13779, 10, -4 }, { -16923, 10, -4 }, { -22666, 10, -4 }, { 9228, 10, -4 }, { -6209, 10, -4 }, { 5726, 10, -4 }, { 22515, 10, -4 }, { -26478, 10, -4 }, { -45536, 10, -4 }, { 33389, 10, -4 }, { 46341, 10, -4 }, { -34706, 10, -4 }, { 57731, 10, -4 }, { 47559, 10, -4 }, { -68869, 10, -4 }, { -33281, 10, -4 }, { 70339, 10, -4 }, { 60169, 10, -4 }, { 71559, 10, -4 }, { -8178, 10, -3 }, { -15068, 10, -4 }, { -26428, 10, -4 }, { -20011, 10, -4 }, { -21167, 10, -4 }, { 9341, 10, -4 }, { -8306, 10, -4 }, { 13084, 10, -4 }, { -45113, 10, -4 }, { -31765, 10, -4 }, { 38777, 10, -4 }, { -68971, 10, -4 }, { -67771, 10, -4 }, { -36014, 10, -4 }, { -22885, 10, -4 }, { -3964, 10, -3 }, { 79207, 10, -4 }, { 61123, 10, -4 }, { -90403, 10, -4 }, { -81751, 10, -4 }, { -82932, 10, -4 } }, y { { 8578, 10, -4 }, { -3349, 10, -4 }, { 11971, 10, -4 }, { -11859, 10, -4 }, { 15111, 10, -4 }, { -30625, 10, -4 }, { 1751, 10, -3 }, { -23655, 10, -4 }, { 20634, 10, -4 }, { 11774, 10, -4 }, { -2024, 10, -4 }, { 15204, 10, -4 }, { 10906, 10, -4 }, { -6249, 10, -4 }, { -162, 10, -4 }, { 8392, 10, -4 }, { -2221, 10, -3 }, { 18017, 10, -4 }, { 6326, 10, -4 }, { 3845, 10, -4 }, { -42118, 10, -4 }, { 507, 10, -3 }, { 189, 10, -4 }, { 20343, 10, -4 }, { -50377, 10, -4 }, { 264, 10, -3 }, { -2241, 10, -4 }, { -1015, 10, -4 }, { 19372, 10, -4 }, { 19508, 10, -4 }, { -1101, 10, -4 }, { 2516, 10, -3 }, { 8102, 10, -4 }, { 20442, 10, -4 }, { -14308, 10, -4 }, { -3264, 10, -4 }, { -3889, 10, -3 }, { -48099, 10, -4 }, { -811, 10, -4 }, { 13088, 10, -4 }, { 30449, 10, -4 }, { -4447, 10, -3 }, { -53527, 10, -4 }, { -59263, 10, -4 }, { 3593, 10, -4 }, { -5087, 10, -4 }, { 21485, 10, -4 }, { 26444, 10, -4 }, { 9369, 10, -4 } }, z { { 18976, 10, -4 }, { -18013, 10, -4 }, { 3239, 10, -4 }, { 3499, 10, -4 }, { 113, 10, -4 }, { -4731, 10, -4 }, { -3714, 10, -4 }, { 16107, 10, -4 }, { -21154, 10, -4 }, { 7739, 10, -4 }, { 13762, 10, -4 }, { -4152, 10, -4 }, { 14028, 10, -4 }, { 2335, 10, -3 }, { 23605, 10, -4 }, { 8322, 10, -4 }, { 5981, 10, -4 }, { -9443, 10, -4 }, { 3657, 10, -4 }, { -1887, 10, -4 }, { -3759, 10, -4 }, { 6072, 10, -4 }, { -15292, 10, -4 }, { -12444, 10, -4 }, { -16365, 10, -4 }, { 625, 10, -4 }, { -2074, 10, -3 }, { -12781, 10, -4 }, { -4601, 10, -4 }, { 15447, 10, -4 }, { 19178, 10, -4 }, { -7923, 10, -4 }, { -12378, 10, -4 }, { 19443, 10, -4 }, { 30312, 10, -4 }, { 30978, 10, -4 }, { -2604, 10, -4 }, { 4939, 10, -4 }, { -21627, 10, -4 }, { -20656, 10, -4 }, { -16532, 10, -4 }, { -25171, 10, -4 }, { -17754, 10, -4 }, { -15959, 10, -4 }, { 682, 10, -3 }, { -31176, 10, -4 }, { -10986, 10, -4 }, { 3759, 10, -4 }, { -298, 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 "00FFB94B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 432342, 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 { 15223, 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 { "10674148 151 17561076965585553433", "11200772 48 18413668011563317471", "11796584 16 18343578560545234738", "11991303 11 18260826004072047935", "12977781 61 16054030403485873847", "13257819 37 18408601436370853783", "13540713 4 17986097733076432657", "13690498 29 18337678640594633518", "13757389 114 18333730196256831629", "14856354 85 17386864961792249739", "15131766 46 14635741711680254134", "15183329 4 18342455898405747968", "1577012 14 16515407374355010920", "19841028 212 16271648867533492732", "21307412 95 18131639975649513342", "21365058 27 18341892949549098279", "21756936 100 17022626381260944009", "22224240 67 12612761198422561705", "22393880 68 18411979196057458802", "22620623 9 18338227288813173323", "23559900 14 18271802458574794248", "23576562 1 18042128802989954637", "24180151 40 10807673155577934005", "244849 19 17201618164485633547", "249057 3 18334859419909334757", "25147074 1 17532348959617309155", "3610482 184 17458354039303169182", "4015057 19 17132108074264669928", "44062 13 18411140276774213994", "484985 159 17845670221327962971", "6669772 16 18189052002261097483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54117, 10, -2 }, { 2093, 10, -2 }, { 387, 10, -2 }, { 214, 10, -2 }, { 1725, 10, -2 }, { 771, 10, -2 }, { -29, 10, -2 }, { -868, 10, -2 }, { 1317, 10, -2 }, { -1128, 10, -2 }, { 189, 10, -2 }, { 108, 10, -2 }, { 16, 10, -2 }, { 213, 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 { 1121945, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 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, 62, 71, 60, 101, 69, 11, 35, 130, 22, 58, 133, 121, 39, 4, 57, 94, 47, 114, 98, 90, 80, 29, 37, 67, 110, 129, 12, 126, 95, 59, 97, 100, 28, 24, 117, 131, 54, 9, 136, 61, 68, 72, 132, 82, 102, 33, 63, 70, 31, 96, 134, 41, 17, 32, 116, 105, 5, 123, 103, 55, 8, 2, 38, 87, 51, 21, 52, 107, 115, 56, 36, 81, 74, 119, 6, 124, 120, 135, 53, 89, 77, 91, 127, 20, 79, 66, 42, 25, 44, 45, 19, 30, 7, 106, 64, 111, 73, 85, 84, 13, 46, 49, 78, 27, 50, 99, 76, 122, 10, 128, 16, 43, 109, 34, 137, 88, 118, 14, 75, 3, 65, 83, 86, 92, 15, 93, 125, 26, 104, 48, 108, 23, 113, 18, 40, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 0.28", "11 0.42", "12 0.28", "13 0.62", "14 -0.29", "15 -0.29", "16 -0.2", "17 0.87", "18 0.87", "19 -0.07", "2 -0.19", "20 0.07", "21 0.28", "22 0.19", "23 -0.15", "24 0.28", "26 -0.15", "27 -0.15", "28 0.19", "3 -0.56", "35 0.15", "36 0.15", "39 0.15", "4 -0.43", "45 0.15", "46 0.15", "5 -0.43", "6 -0.43", "7 -0.43", "8 -0.57", "9 -0.57" } }, { 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 { 98, 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 { "3", "1 3 acceptor", "6 20 22 23 26 27 28 rings", "6 3 10 11 13 14 15 rings" } } }, count { heavy-atom 29, 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 } } }