PC-Compounds ::= { { id { id cid 44229066 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 2, 3, 5, 9, 20, 21, 8, 11, 10, 11, 11, 30, 31, 10, 12, 14, 15, 13, 16, 22, 17, 23, 18, 24, 19, 25, 17, 26, 27, 20, 28, 20, 29, 32, 33, 34 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, 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 }, conformers { { x { { -1495, 10, -4 }, { 874, 10, -4 }, { -3475, 10, -4 }, { 5025, 10, -3 }, { -1401, 10, -3 }, { -28626, 10, -4 }, { -1283, 10, -3 }, { -21559, 10, -4 }, { 1417, 10, -3 }, { -30611, 10, -4 }, { -1861, 10, -3 }, { -21257, 10, -4 }, { -3999, 10, -3 }, { 18539, 10, -4 }, { 21924, 10, -4 }, { -30663, 10, -4 }, { -39872, 10, -4 }, { 30663, 10, -4 }, { 34048, 10, -4 }, { 38419, 10, -4 }, { 54112, 10, -4 }, { -14123, 10, -4 }, { -47184, 10, -4 }, { 12614, 10, -4 }, { 18689, 10, -4 }, { -30775, 10, -4 }, { -47054, 10, -4 }, { 3345, 10, -3 }, { 40038, 10, -4 }, { -16109, 10, -4 }, { -5067, 10, -4 }, { 63754, 10, -4 }, { 55665, 10, -4 }, { 47047, 10, -4 } }, y { { -11273, 10, -4 }, { -25863, 10, -4 }, { -364, 10, -3 }, { 8042, 10, -4 }, { -8003, 10, -4 }, { -10628, 10, -4 }, { -28159, 10, -4 }, { 3445, 10, -4 }, { -5443, 10, -4 }, { 1563, 10, -4 }, { -16092, 10, -4 }, { 14932, 10, -4 }, { 11637, 10, -4 }, { 7511, 10, -4 }, { -13865, 10, -4 }, { 24856, 10, -4 }, { 23259, 10, -4 }, { 12042, 10, -4 }, { -9333, 10, -4 }, { 362, 10, -3 }, { 21393, 10, -4 }, { 16519, 10, -4 }, { 10492, 10, -4 }, { 1424, 10, -3 }, { -23958, 10, -4 }, { 34005, 10, -4 }, { 31154, 10, -4 }, { 22213, 10, -4 }, { -1593, 10, -3 }, { -34301, 10, -4 }, { -31717, 10, -4 }, { 23232, 10, -4 }, { 22639, 10, -4 }, { 28718, 10, -4 } }, z { { 12308, 10, -4 }, { 13785, 10, -4 }, { 24844, 10, -4 }, { -9837, 10, -4 }, { 1817, 10, -4 }, { -1472, 10, -3 }, { -10324, 10, -4 }, { 1754, 10, -4 }, { 563, 10, -3 }, { -8655, 10, -4 }, { -8198, 10, -4 }, { 9668, 10, -4 }, { -11479, 10, -4 }, { 8402, 10, -4 }, { -2341, 10, -4 }, { 6717, 10, -4 }, { -3664, 10, -4 }, { 3203, 10, -4 }, { -7538, 10, -4 }, { -4766, 10, -4 }, { -6606, 10, -4 }, { 17644, 10, -4 }, { -19524, 10, -4 }, { 14532, 10, -4 }, { -4703, 10, -4 }, { 1259, 10, -3 }, { -5724, 10, -4 }, { 5736, 10, -4 }, { -13756, 10, -4 }, { -1771, 10, -3 }, { -4853, 10, -4 }, { -11458, 10, -4 }, { 4165, 10, -4 }, { -10656, 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 "02A2E1CA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664249, 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 { 35647, 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 { "10291535 26 18191026909748724264", "10498660 4 18260822657770414949", "11046707 91 11312063136355789096", "11370993 144 12396836906073213788", "11640471 11 18187348914098430771", "12173636 292 18272075077138334629", "12363563 72 14117511030558909768", "12788726 201 18117269478997784931", "12892183 10 11241974797887178022", "13103583 49 8213876902502106980", "13464514 151 18408326575480235666", "13544653 18 11527936851053435042", "13675066 3 13623800666519553844", "13911987 19 15048043303529786832", "13994607 96 17968674794587226069", "14142880 1 17458344186574527223", "14251764 38 18121497127519835800", "14251764 75 18124321510487358193", "14341114 328 12540992758482612684", "14713325 29 18339934817175393131", "15463212 79 18336255825530491498", "15475509 35 10300378376152388733", "15534591 1 18261111867977658491", "18186145 218 17968383342659735178", "20281475 54 10159704603472521208", "20291156 8 9799399036216333333", "20361792 2 13542459895043539379", "20871999 31 17988921180436980597", "21713013 43 16845002536888240319", "21756936 100 18040721385108716064", "21864079 5 17895470319621810596", "22079108 93 17604161350136471241", "22393880 68 18131634517400149478", "22907989 373 17829625190046098598", "23402655 69 18342459218826800796", "23557571 272 18267026243891904982", "23559900 14 17631443489396961290", "24859131 72 7997970171752442569", "25 1 18188495661924377274", "25265897 201 17984737555667857204", "2637199 183 18267306434952572507", "3027735 51 13254251410514351629", "4028521 119 18409727356929834004", "474 4 18040998431778920052", "59755656 520 17530687606306660626", "633830 44 18261110708220437366", "90316 7 10737571562349629671", "9981440 41 18263075677787076010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 905, 10, -2 }, { 272, 10, -2 }, { 148, 10, -2 }, { 776, 10, -2 }, { 25, 10, -2 }, { -51, 10, -2 }, { -72, 10, -1 }, { 413, 10, -2 }, { -96, 10, -2 }, { 12, 10, -2 }, { -44, 10, -2 }, { 37, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 872833, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2228, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 9, 8, 10, 1, 7, 4, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.29", "10 0.23", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.08", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.4", "31 0.4", "4 -0.36", "5 0.32", "6 -0.57", "7 -0.88", "8 -0.15", "9 -0.01" } }, { 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 { 3, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 5 6 8 10 11 rings", "6 8 10 12 13 16 17 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 21, 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 2 } } }