PC-Compounds ::= { { id { id cid 43840729 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 16, 13, 6, 6, 11, 12, 13, 19, 8, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 14, 15, 17, 36, 17, 18, 37, 19, 20, 21, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -3081, 10, -4 }, { 22428, 10, -4 }, { -3287, 10, -3 }, { -20472, 10, -4 }, { 26493, 10, -4 }, { -28316, 10, -4 }, { 45108, 10, -4 }, { 55685, 10, -4 }, { 33491, 10, -4 }, { 51089, 10, -4 }, { 22366, 10, -4 }, { 38813, 10, -4 }, { 19314, 10, -4 }, { 7007, 10, -4 }, { 3467, 10, -4 }, { -1317, 10, -3 }, { -9636, 10, -4 }, { -24916, 10, -4 }, { -32194, 10, -4 }, { -29007, 10, -4 }, { -43564, 10, -4 }, { -40379, 10, -4 }, { -47658, 10, -4 }, { 50006, 10, -4 }, { 41474, 10, -4 }, { 64305, 10, -4 }, { 59345, 10, -4 }, { 37161, 10, -4 }, { 29048, 10, -4 }, { 49213, 10, -4 }, { 59387, 10, -4 }, { 15136, 10, -4 }, { 17044, 10, -4 }, { 38239, 10, -4 }, { 3951, 10, -3 }, { 9547, 10, -4 }, { -15705, 10, -4 }, { -2346, 10, -3 }, { -49346, 10, -4 }, { -43564, 10, -4 }, { -56511, 10, -4 } }, y { { 3235, 10, -4 }, { 24384, 10, -4 }, { 24542, 10, -4 }, { 15692, 10, -4 }, { 29, 10, -2 }, { 14595, 10, -4 }, { -2021, 10, -3 }, { -10086, 10, -4 }, { -21358, 10, -4 }, { 4474, 10, -4 }, { -11153, 10, -4 }, { 7091, 10, -4 }, { 12532, 10, -4 }, { 8348, 10, -4 }, { 8587, 10, -4 }, { 176, 10, -4 }, { 328, 10, -3 }, { -5427, 10, -4 }, { 1567, 10, -4 }, { -18165, 10, -4 }, { -4177, 10, -4 }, { -2391, 10, -3 }, { -16916, 10, -4 }, { -30009, 10, -4 }, { -17878, 10, -4 }, { -10936, 10, -4 }, { -1275, 10, -3 }, { -20706, 10, -4 }, { -31346, 10, -4 }, { 7751, 10, -4 }, { 10573, 10, -4 }, { -11707, 10, -4 }, { -14017, 10, -4 }, { 17868, 10, -4 }, { 2242, 10, -4 }, { 12133, 10, -4 }, { 1916, 10, -4 }, { -23796, 10, -4 }, { 1148, 10, -4 }, { -3383, 10, -3 }, { -21389, 10, -4 } }, z { { 1878, 10, -4 }, { 3651, 10, -4 }, { -3387, 10, -4 }, { -19194, 10, -4 }, { -4772, 10, -4 }, { -9489, 10, -4 }, { 1638, 10, -4 }, { -2737, 10, -4 }, { -8214, 10, -4 }, { -2786, 10, -4 }, { -5832, 10, -4 }, { -11465, 10, -4 }, { 2517, 10, -4 }, { 9414, 10, -4 }, { 22704, 10, -4 }, { 1045, 10, -3 }, { 23378, 10, -4 }, { 439, 10, -3 }, { -5236, 10, -4 }, { 8334, 10, -4 }, { -10918, 10, -4 }, { 2652, 10, -4 }, { -6974, 10, -4 }, { 2265, 10, -4 }, { 11715, 10, -4 }, { 3996, 10, -4 }, { -12733, 10, -4 }, { -18525, 10, -4 }, { -7242, 10, -4 }, { 7513, 10, -4 }, { -6566, 10, -4 }, { -14056, 10, -4 }, { 3299, 10, -4 }, { -13393, 10, -4 }, { -21261, 10, -4 }, { 30904, 10, -4 }, { 32218, 10, -4 }, { 15805, 10, -4 }, { -18432, 10, -4 }, { 5718, 10, -4 }, { -11397, 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 "029CF4D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 586454, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10447042 23 18272650160654279542", "10498660 4 15285356245086165893", "10730089 88 18186523206836371043", "11578080 2 17417515926822227744", "12553582 1 16343706538437693228", "12633257 1 16772961453327428255", "12670546 177 18260831509708074046", "13224815 77 17060342881694905918", "13544653 18 17561366141243102322", "13944108 23 16167191723420890580", "14251751 18 18412821417084233822", "14251757 17 18410853235499152706", "14251764 30 18192158298956470683", "14787075 74 16845291696379023736", "14790565 3 17474952021891895817", "14840074 17 16056594387234049984", "14910302 57 18338505434873620611", "15475509 8 18335132121322160735", "17349148 13 17988931063436400922", "1813 80 16056884649618812312", "19433438 38 18409167718533133574", "200 152 18060705004437366370", "20626108 58 18339069420246684522", "20775530 9 17698434769766602231", "21033650 10 17459476550686829268", "21304303 282 17125640510336089016", "21756936 100 16515973553728361985", "21857420 4 13642897662247413518", "22393880 68 18335138644676304622", "23402539 116 16877941655046889340", "23557571 272 17896037814066875275", "23559900 14 18337662122456264241", "23598288 3 16916240848797890553", "2838139 119 11603088526926853799", "339767 52 16128656349211409783", "439807 62 18338234998449138471", "46194498 28 18187928455515934508", "474 4 11891598144587230163", "4921388 177 17604158098703959291", "5283173 99 18189049807479795164", "7399639 24 18123461949849219360", "7970288 3 16702030793639890190" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 111, 10, -1 }, { 242, 10, -2 }, { 16, 10, -1 }, { 561, 10, -2 }, { 26, 10, -2 }, { -58, 10, -2 }, { 554, 10, -2 }, { 36, 10, -1 }, { -34, 10, -2 }, { 17, 10, -2 }, { -83, 10, -2 }, { -59, 10, -2 }, { 67, 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 { 943846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2405, 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, 78, 12, 58, 55, 67, 91, 84, 71, 90, 40, 86, 6, 29, 73, 31, 22, 64, 66, 26, 56, 8, 59, 38, 10, 21, 23, 69, 20, 88, 89, 65, 93, 24, 62, 18, 57, 37, 46, 68, 92, 81, 32, 7, 34, 61, 42, 35, 75, 94, 77, 87, 44, 3, 53, 85, 36, 79, 60, 95, 17, 11, 30, 48, 63, 4, 41, 72, 2, 33, 28, 39, 80, 13, 76, 51, 25, 9, 14, 5, 82, 45, 70, 83, 15, 49, 52, 19, 54, 27, 50, 16, 74, 43, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.28", "11 0.3", "12 0.3", "13 0.71", "14 0.05", "15 -0.15", "16 0.09", "17 -0.15", "18 0.05", "19 0.13", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.52", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.15", "5 -0.66", "6 0.91" } }, { 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 { 54, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "5 1 14 15 16 17 rings", "6 18 19 20 21 22 23 rings", "7 5 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }