PC-Compounds ::= { { id { id cid 761923 }, 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 { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 10, 15, 6, 7, 9, 8, 9, 9, 29, 30, 10, 21, 22, 8, 11, 12, 23, 24, 13, 25, 14, 26, 14, 27, 28, 16, 17, 18, 31, 19, 32, 20, 33, 20, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 { { 57501, 10, -4 }, { 8013, 10, -4 }, { -18023, 10, -4 }, { -27568, 10, -4 }, { -19267, 10, -4 }, { -11415, 10, -4 }, { -21669, 10, -4 }, { -27604, 10, -4 }, { -21757, 10, -4 }, { 3763, 10, -4 }, { -20326, 10, -4 }, { -32549, 10, -4 }, { -25304, 10, -4 }, { -31309, 10, -4 }, { 19562, 10, -4 }, { 29513, 10, -4 }, { 21209, 10, -4 }, { 4127, 10, -3 }, { 32964, 10, -4 }, { 42996, 10, -4 }, { -14918, 10, -4 }, { -14746, 10, -4 }, { 6718, 10, -4 }, { 82, 10, -2 }, { -15681, 10, -4 }, { -37231, 10, -4 }, { -24475, 10, -4 }, { -35081, 10, -4 }, { -22003, 10, -4 }, { -14413, 10, -4 }, { 28694, 10, -4 }, { 13416, 10, -4 }, { 49031, 10, -4 }, { 34169, 10, -4 } }, y { { 10457, 10, -4 }, { -5256, 10, -4 }, { -11776, 10, -4 }, { -6783, 10, -4 }, { -2906, 10, -3 }, { -19468, 10, -4 }, { 1406, 10, -4 }, { 4286, 10, -4 }, { -1622, 10, -3 }, { -18722, 10, -4 }, { 10772, 10, -4 }, { 17228, 10, -4 }, { 23603, 10, -4 }, { 26794, 10, -4 }, { -1589, 10, -4 }, { -11045, 10, -4 }, { 1155, 10, -3 }, { -7312, 10, -4 }, { 15284, 10, -4 }, { 5852, 10, -4 }, { -29825, 10, -4 }, { -15481, 10, -4 }, { -22762, 10, -4 }, { -24855, 10, -4 }, { 8367, 10, -4 }, { 19808, 10, -4 }, { 3123, 10, -3 }, { 36854, 10, -4 }, { -32587, 10, -4 }, { -35724, 10, -4 }, { -21313, 10, -4 }, { 1892, 10, -3 }, { -14749, 10, -4 }, { 25577, 10, -4 } }, z { { -13814, 10, -4 }, { 13604, 10, -4 }, { 2604, 10, -4 }, { -16838, 10, -4 }, { -13283, 10, -4 }, { 12925, 10, -4 }, { 3595, 10, -4 }, { -8664, 10, -4 }, { -9774, 10, -4 }, { 11942, 10, -4 }, { 13851, 10, -4 }, { -11006, 10, -4 }, { 11348, 10, -4 }, { -852, 10, -4 }, { 7204, 10, -4 }, { 5011, 10, -4 }, { 2971, 10, -4 }, { -1501, 10, -4 }, { -3544, 10, -4 }, { -578, 10, -3 }, { 12503, 10, -4 }, { 22579, 10, -4 }, { 2169, 10, -4 }, { 19866, 10, -4 }, { 23344, 10, -4 }, { -2045, 10, -3 }, { 1905, 10, -3 }, { -2502, 10, -4 }, { -22402, 10, -4 }, { -7378, 10, -4 }, { 8441, 10, -4 }, { 4687, 10, -4 }, { -312, 10, -3 }, { -6823, 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 "000BA04300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 485147, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30553, 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 17821718434020933084", "11370993 144 11531299166697298908", "11640471 11 18189321399393574129", "12173636 292 18187369843421531131", "12363563 72 14620789392903440968", "12788726 201 18337941402858206739", "13583140 156 14129335252135720380", "13994607 96 18114194041926672269", "14123250 116 18409165510851410609", "14251751 93 18411422795359373294", "14713325 29 17970366990617417250", "15183329 4 17458348559758479286", "15342168 16 17895758379141822261", "15475509 35 10587761045966239325", "15475509 8 17702086162599746447", "15534591 1 18335140860625988147", "16752209 62 18058143087058576197", "16994733 274 15503748942010555847", "18927931 339 12750977519911205516", "20645476 183 18267854000581143811", "20775530 9 13899050280638651604", "21475661 188 15941167429122964981", "21524375 3 18265892458825539923", "21864079 5 17967813808452909872", "22182937 141 18187374228588142369", "22393880 68 18201722881902224174", "22749437 52 18042682987025575724", "22907989 373 18201995568832502445", "23402655 69 18409170987594225916", "23419403 2 14492465545929784409", "23557571 272 17630018659085478331", "23559900 14 18059844117283237312", "2637199 183 18265900150874635569", "27216 239 16153708730197996461", "2838139 119 17026256818854491869", "4028521 119 18408037403278734172", "4169191 19 17532375456531944708", "469060 322 15502947457456027651", "474 4 18115582626180489379", "4921388 177 17489316307799420182", "633830 44 17676491614599878754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39265, 10, -2 }, { 9, 10, 0 }, { 28, 10, -1 }, { 152, 10, -2 }, { 1223, 10, -2 }, { 24, 10, -2 }, { 14, 10, -2 }, { -462, 10, -2 }, { 362, 10, -2 }, { -244, 10, -2 }, { 7, 10, -2 }, { -76, 10, -2 }, { 29, 10, -2 }, { -132, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 848804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2177, 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 "2012.02.08" }, value ivec { 1, 20, 44, 54, 35, 6, 37, 41, 24, 39, 34, 57, 55, 52, 42, 33, 40, 3, 53, 16, 22, 21, 29, 12, 36, 15, 23, 30, 27, 47, 28, 32, 43, 48, 26, 9, 5, 31, 14, 38, 18, 7, 4, 17, 10, 19, 8, 56, 25, 11, 2, 51, 49, 50, 46, 13, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.28", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.18", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 0.05", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.88", "6 0.26", "7 -0.15", "8 0.23", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "6", "1 2 acceptor", "1 5 donor", "4 3 4 5 9 cation", "5 3 4 7 8 9 rings", "6 15 16 17 18 19 20 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 20, 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 } } }