PC-Compounds ::= { { id { id cid 70545359 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 13, 10, 16, 14, 17, 14, 6, 7, 8, 9, 18, 11, 19, 12, 20, 14, 11, 12, 21, 22, 15, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 18, right 9, rtop 1, rbottom 14, 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 }, conformers { { x { { 14751, 10, -4 }, { -47517, 10, -4 }, { 39604, 10, -4 }, { 34522, 10, -4 }, { -7037, 10, -4 }, { 7316, 10, -4 }, { -13053, 10, -4 }, { -14625, 10, -4 }, { 1719, 10, -3 }, { -34244, 10, -4 }, { -26656, 10, -4 }, { -28228, 10, -4 }, { 14456, 10, -4 }, { 31226, 10, -4 }, { 11761, 10, -4 }, { -53023, 10, -4 }, { 53559, 10, -4 }, { 9548, 10, -4 }, { -732, 10, -3 }, { -10072, 10, -4 }, { -3069, 10, -3 }, { -34088, 10, -4 }, { 24055, 10, -4 }, { 655, 10, -3 }, { 221, 10, -3 }, { 1951, 10, -3 }, { 11476, 10, -4 }, { -52382, 10, -4 }, { -48531, 10, -4 }, { -63664, 10, -4 }, { 59111, 10, -4 }, { 56701, 10, -4 }, { 55666, 10, -4 } }, y { { -10823, 10, -4 }, { -883, 10, -4 }, { -2973, 10, -4 }, { 19198, 10, -4 }, { 8258, 10, -4 }, { 11479, 10, -4 }, { 2269, 10, -4 }, { 11179, 10, -4 }, { 2583, 10, -4 }, { 2119, 10, -4 }, { -801, 10, -4 }, { 8109, 10, -4 }, { -17921, 10, -4 }, { 7541, 10, -4 }, { -32543, 10, -4 }, { -6997, 10, -4 }, { 206, 10, -4 }, { 21956, 10, -4 }, { -24, 10, -4 }, { 15834, 10, -4 }, { -5432, 10, -4 }, { 10402, 10, -4 }, { -17018, 10, -4 }, { -14085, 10, -4 }, { -33754, 10, -4 }, { -36692, 10, -4 }, { -3835, 10, -3 }, { -375, 10, -4 }, { -16803, 10, -4 }, { -8682, 10, -4 }, { -9045, 10, -4 }, { 4419, 10, -4 }, { 7178, 10, -4 } }, z { { -355, 10, -3 }, { 1667, 10, -4 }, { -3551, 10, -4 }, { 186, 10, -4 }, { 869, 10, -4 }, { 596, 10, -4 }, { -102, 10, -2 }, { 12204, 10, -4 }, { -1371, 10, -4 }, { 1401, 10, -4 }, { -9933, 10, -4 }, { 1247, 10, -3 }, { 8678, 10, -4 }, { -1431, 10, -4 }, { 5828, 10, -4 }, { -9991, 10, -4 }, { -3871, 10, -4 }, { 2482, 10, -4 }, { -19152, 10, -4 }, { 20911, 10, -4 }, { -18873, 10, -4 }, { 21328, 10, -4 }, { 1391, 10, -3 }, { 1524, 10, -3 }, { 608, 10, -4 }, { -703, 10, -4 }, { 15091, 10, -4 }, { -18692, 10, -4 }, { -11895, 10, -4 }, { -8036, 10, -4 }, { -5631, 10, -4 }, { 5725, 10, -4 }, { -12036, 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 "04346FCF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 551535, 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 { 20298, 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 { "10366900 7 18113622274305250152", "12236239 1 18060139838286289884", "13083527 12 17752184125112208258", "13760787 19 18343301432117586217", "13836976 161 18186804699066765358", "13862211 1 18336827490674098370", "14251717 144 18408323276359822386", "15207287 21 17458346350858087272", "15238133 3 11239730733030440331", "15375358 24 17095241423747060341", "15375462 189 18201712955795017891", "15852999 172 17530973487645484434", "17834072 33 18060137673786238293", "18186145 218 18410854386988010492", "19422 9 17917720066975330276", "19433438 38 17967808319463483381", "200 152 18411698781631734201", "20279233 1 17240770566501363145", "20344682 1 17458343048086187470", "204376 136 18260835946651948756", "20645477 70 18115297878787098815", "21054139 6 18339634637563315615", "21267235 1 17989497332798038677", "21618674 57 13830137182587026743", "2297311 6 16200165291485215832", "23402539 116 16630522934647914053", "23557571 272 16588019070233371061", "2871803 45 18410854352111060589", "3060560 45 18259983795091397876", "33824 294 18333730212766507994", "474 4 18198339752963986040", "474229 33 18333453162017510290", "57003041 33 17967535666391829236", "7495541 125 14979949311254661162", "81228 2 17611186353301554730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32637, 10, -2 }, { 955, 10, -2 }, { 201, 10, -2 }, { 107, 10, -2 }, { 82, 10, -2 }, { 196, 10, -2 }, { 1, 10, -1 }, { -21, 10, -2 }, { -224, 10, -2 }, { -161, 10, -2 }, { 61, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { -81, 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 { 666933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 11, 5, 2, 6, 9, 3, 13, 4, 7, 12, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.28", "14 0.71", "16 0.28", "17 0.28", "18 0.15", "19 0.15", "2 -0.36", "20 0.15", "21 0.15", "22 0.15", "3 -0.43", "4 -0.57", "5 0.03", "6 -0.18", "7 -0.15", "8 -0.15", "9 0.09" } }, { 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 { 6, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 17, 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 } } }