PC-Compounds ::= { { id { id cid 53384794 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 15, 17, 6, 9, 7, 10, 16, 17, 23, 7, 11, 12, 11, 13, 14, 10, 24, 25, 26, 27, 28, 13, 29, 30, 18, 31, 16, 19, 20, 18, 23, 21, 32, 22, 33, 22, 34, 35 }, order { single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 8, lbottom 31, right 18, rtop 17, rbottom 23, parity same, type planar } }, 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 }, conformers { { x { { -25607, 10, -4 }, { 27161, 10, -4 }, { 43352, 10, -4 }, { -15682, 10, -4 }, { -28832, 10, -4 }, { 25176, 10, -4 }, { 33094, 10, -4 }, { 1226, 10, -3 }, { 39973, 10, -4 }, { 42633, 10, -4 }, { 14658, 10, -4 }, { 30776, 10, -4 }, { 20341, 10, -4 }, { 1351, 10, -4 }, { -27846, 10, -4 }, { -2182, 10, -3 }, { -17053, 10, -4 }, { -11861, 10, -4 }, { -34459, 10, -4 }, { -22449, 10, -4 }, { -34936, 10, -4 }, { -29016, 10, -4 }, { -21215, 10, -4 }, { 39932, 10, -4 }, { 47599, 10, -4 }, { 34778, 10, -4 }, { 52205, 10, -4 }, { 8576, 10, -4 }, { 36964, 10, -4 }, { 18595, 10, -4 }, { 4533, 10, -4 }, { -39103, 10, -4 }, { -17856, 10, -4 }, { -40005, 10, -4 }, { -29487, 10, -4 } }, y { { -3993, 10, -4 }, { 10571, 10, -4 }, { 9944, 10, -4 }, { -1657, 10, -4 }, { -43017, 10, -4 }, { 1514, 10, -4 }, { 1139, 10, -4 }, { -1712, 10, -3 }, { 16859, 10, -4 }, { 21297, 10, -4 }, { -7521, 10, -4 }, { -8552, 10, -4 }, { -17667, 10, -4 }, { -26603, 10, -4 }, { 11064, 10, -4 }, { 10418, 10, -4 }, { -9911, 10, -4 }, { -23716, 10, -4 }, { 22614, 10, -4 }, { 21748, 10, -4 }, { 33686, 10, -4 }, { 3328, 10, -3 }, { -34379, 10, -4 }, { 25495, 10, -4 }, { 9806, 10, -4 }, { 28017, 10, -4 }, { 26567, 10, -4 }, { -7116, 10, -4 }, { -8992, 10, -4 }, { -25123, 10, -4 }, { -37024, 10, -4 }, { 23004, 10, -4 }, { 2154, 10, -3 }, { 42728, 10, -4 }, { 41989, 10, -4 } }, z { { -13805, 10, -4 }, { -16403, 10, -4 }, { 7439, 10, -4 }, { 9886, 10, -4 }, { -4012, 10, -4 }, { -6312, 10, -4 }, { 5192, 10, -4 }, { 1983, 10, -4 }, { -15484, 10, -4 }, { -123, 10, -3 }, { -7852, 10, -4 }, { 14957, 10, -4 }, { 13344, 10, -4 }, { 361, 10, -4 }, { -5706, 10, -4 }, { 6894, 10, -4 }, { -227, 10, -4 }, { -796, 10, -4 }, { -1018, 10, -3 }, { 15293, 10, -4 }, { -1672, 10, -4 }, { 10903, 10, -4 }, { -2571, 10, -4 }, { -22208, 10, -4 }, { -19012, 10, -4 }, { 2443, 10, -4 }, { -613, 10, -4 }, { -16862, 10, -4 }, { 23878, 10, -4 }, { 21066, 10, -4 }, { 185, 10, -4 }, { -19986, 10, -4 }, { 25135, 10, -4 }, { -4942, 10, -4 }, { 17383, 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 "032E965A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 674208, 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 { 40712, 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 { "10498660 4 18268710691579189994", "10670039 82 18049174559959290692", "10871710 139 18044952400019795357", "10937287 8 18267870492939406617", "11477941 20 17624704844496948460", "11582403 64 15795631723753163807", "11640471 11 18337667520981995128", "11725454 13 16373803299048632661", "12107183 9 18191289504466037546", "12156800 1 11367675407854184513", "12173636 292 18340768152763087423", "12788726 201 18337382863814943531", "13134695 92 17321828551970772258", "13583140 156 17241325746874978547", "13965767 371 18043526123396843092", "14739800 52 18126538319840020792", "15961568 22 17333085829327336752", "19311894 1 18267607791686798988", "19319366 153 18051663609682150879", "20510252 161 18266176330125586698", "20567600 299 17257361951782965997", "20600515 1 17410239590729098623", "20715895 44 17758379787304386837", "20739085 24 17544473059641716162", "21475661 188 17174336785535698157", "21860390 5 17260749543218709277", "21864079 5 18338521841538096928", "22749437 52 18338511924347957664", "22907989 373 18340200916195005999", "235170 7 15050862249142836849", "23557571 272 18197780105629145718", "23558518 356 18336821979756999171", "350125 39 18267600026048551019", "469060 322 18048332320423246411", "474 4 17978506438942641905", "5048184 11 18409453552954838916", "7164475 11 18338233894367762550", "7808743 9 18411706516899742840", "9981440 41 18340192038334491026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45548, 10, -2 }, { 795, 10, -2 }, { 468, 10, -2 }, { 145, 10, -2 }, { 452, 10, -2 }, { 263, 10, -2 }, { 0, 10, 0 }, { -698, 10, -2 }, { 52, 10, -2 }, { -461, 10, -2 }, { 4, 10, -2 }, { 38, 10, -2 }, { -56, 10, -2 }, { -173, 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 { 1000614, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2464, 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, 18, 15, 8, 14, 12, 6, 21, 20, 10, 16, 3, 19, 13, 11, 17, 7, 4, 2, 5, 9 } } } } }, 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 -0.08", "10 0.28", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.18", "15 0.04", "16 0.23", "17 0.33", "18 0.11", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.49", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.57", "5 -0.56", "6 0.08", "7 0.08", "8 0.03", "9 0.28" } }, { 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 { 28, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 4 15 16 17 rings", "6 15 16 19 20 21 22 rings", "6 2 3 6 7 9 10 rings", "6 6 7 8 11 12 13 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }