PC-Compounds ::= { { id { id cid 44462780 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 18, 18, 18 }, aid2 { 12, 13, 10, 25, 11, 26, 14, 27, 15, 7, 13, 15, 16, 15, 17, 17, 18, 29, 11, 12, 19, 13, 20, 14, 21, 22, 23, 24, 17, 28, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 22, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -16792, 10, -4 }, { -37286, 10, -4 }, { -15492, 10, -4 }, { -26103, 10, -4 }, { 11991, 10, -4 }, { 4033, 10, -4 }, { 6484, 10, -4 }, { 27449, 10, -4 }, { 42576, 10, -4 }, { -30993, 10, -4 }, { -16684, 10, -4 }, { -29144, 10, -4 }, { -9689, 10, -4 }, { -27883, 10, -4 }, { 14461, 10, -4 }, { 18707, 10, -4 }, { 30032, 10, -4 }, { 54333, 10, -4 }, { -37088, 10, -4 }, { -12825, 10, -4 }, { -37036, 10, -4 }, { -10244, 10, -4 }, { -19224, 10, -4 }, { -36928, 10, -4 }, { -4628, 10, -3 }, { -6012, 10, -4 }, { -25393, 10, -4 }, { 21323, 10, -4 }, { 43848, 10, -4 }, { 54039, 10, -4 }, { 63218, 10, -4 }, { 55424, 10, -4 } }, y { { -5482, 10, -4 }, { 15282, 10, -4 }, { 23469, 10, -4 }, { -30841, 10, -4 }, { 23186, 10, -4 }, { 2185, 10, -4 }, { -10807, 10, -4 }, { 7475, 10, -4 }, { -972, 10, -3 }, { 5643, 10, -4 }, { 9699, 10, -4 }, { -7146, 10, -4 }, { 5841, 10, -4 }, { -19595, 10, -4 }, { 11516, 10, -4 }, { -143, 10, -2 }, { -4766, 10, -4 }, { -1638, 10, -4 }, { 4556, 10, -4 }, { 3986, 10, -4 }, { -8591, 10, -4 }, { 13924, 10, -4 }, { -19051, 10, -4 }, { -21093, 10, -4 }, { 12084, 10, -4 }, { 25467, 10, -4 }, { -38652, 10, -4 }, { -24622, 10, -4 }, { -1947, 10, -3 }, { 6739, 10, -4 }, { -7613, 10, -4 }, { 2291, 10, -4 } }, z { { 10143, 10, -4 }, { 323, 10, -3 }, { -10976, 10, -4 }, { 2594, 10, -4 }, { 7377, 10, -4 }, { 2794, 10, -4 }, { -664, 10, -4 }, { 2132, 10, -4 }, { -3458, 10, -4 }, { -5209, 10, -4 }, { -8051, 10, -4 }, { 2842, 10, -4 }, { 4868, 10, -4 }, { -5838, 10, -4 }, { 4248, 10, -4 }, { -257, 10, -3 }, { -1147, 10, -4 }, { -2314, 10, -4 }, { -14225, 10, -4 }, { -16581, 10, -4 }, { 10307, 10, -4 }, { 12256, 10, -4 }, { -12503, 10, -4 }, { -11814, 10, -4 }, { 5091, 10, -4 }, { -11811, 10, -4 }, { -3154, 10, -4 }, { -5372, 10, -4 }, { -6025, 10, -4 }, { -9353, 10, -4 }, { -4575, 10, -4 }, { 7844, 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 "02A672BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 466358, 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 { 66041, 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 { "11132069 177 18413387640071324906", "12032990 46 18272093794838016174", "12500047 106 18409443648833529295", "12670546 177 18338812181975854964", "12932764 1 17895463765612090401", "13760787 19 18186520969432794538", "14115302 16 18337119985640105061", "14965852 173 18412262856697554633", "15196674 1 18341050800360789248", "15219456 202 18411978100202572553", "16945 1 18264190461970370209", "17804303 29 18411421717275141789", "19141452 34 18342462581986764003", "200 152 17775559832164385349", "20201158 50 18339923723063312242", "20645477 56 18335984164559197021", "20871999 31 18410008836180315591", "21267235 1 18340495542309199383", "21501502 16 18337392746201862421", "221490 88 18267869569631993530", "23402539 116 17385442111819125022", "23557571 272 18341620316823457694", "23559900 14 18269825566241849449", "2748010 2 18194108836287729077", "2871803 45 18264759038415787111", "3286 77 18200591526543117428", "3312278 4 18342459209988680098", "34934 24 18340202986390568778", "5104073 3 18342174505391794434", "5493415 88 18343018930153003690", "69090 78 18338230475826346319", "8809292 202 18409450297184758923" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32116, 10, -2 }, { 782, 10, -2 }, { 237, 10, -2 }, { 84, 10, -2 }, { 807, 10, -2 }, { 5, 10, -1 }, { 5, 10, -2 }, { 161, 10, -2 }, { 81, 10, -2 }, { -192, 10, -2 }, { 7, 10, -2 }, { -3, 10, -1 }, { -17, 10, -2 }, { 53, 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 { 670119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1819, 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, 12, 22, 19, 11, 5, 10, 16, 9, 20, 23, 4, 8, 13, 18, 6, 21, 14, 7, 15, 3, 2, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.39", "17 0.5", "18 0.37", "2 -0.68", "25 0.4", "26 0.4", "27 0.4", "28 0.06", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.82" } }, { 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 { 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }