PC-Compound ::= { id { id cid 9037 }, 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, 36, 37, 38, 39, 40, 41 }, element { p, p, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 3, 4, 6, 7, 3, 5, 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, 36, 37, 38, 39, 40, 41 }, order { single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -13659, 10, -4 }, { 15574, 10, -4 }, { 1099, 10, -4 }, { -13067, 10, -4 }, { 15031, 10, -4 }, { -23115, 10, -4 }, { -19164, 10, -4 }, { 19721, 10, -4 }, { 26118, 10, -4 }, { -20226, 10, -4 }, { -37632, 10, -4 }, { -18632, 10, -4 }, { -31352, 10, -4 }, { 19028, 10, -4 }, { 15369, 10, -4 }, { 24523, 10, -4 }, { 40384, 10, -4 }, { -25224, 10, -4 }, { -9479, 10, -4 }, { -23258, 10, -4 }, { -43011, 10, -4 }, { -41195, 10, -4 }, { -40592, 10, -4 }, { -26339, 10, -4 }, { -19839, 10, -4 }, { -8916, 10, -4 }, { -32063, 10, -4 }, { -31054, 10, -4 }, { -4052, 10, -3 }, { 8746, 10, -4 }, { 23387, 10, -4 }, { 24748, 10, -4 }, { 17739, 10, -4 }, { 4648, 10, -4 }, { 20675, 10, -4 }, { 14048, 10, -4 }, { 27473, 10, -4 }, { 30401, 10, -4 }, { 46242, 10, -4 }, { 44227, 10, -4 }, { 42253, 10, -4 } }, y { { -2752, 10, -4 }, { 775, 10, -4 }, { 4016, 10, -4 }, { -17169, 10, -4 }, { 2465, 10, -4 }, { 6971, 10, -4 }, { -319, 10, -4 }, { -14503, 10, -4 }, { 1141, 10, -3 }, { 663, 10, -3 }, { 631, 10, -3 }, { 13138, 10, -4 }, { -7115, 10, -4 }, { -17467, 10, -4 }, { -26097, 10, -4 }, { 25658, 10, -4 }, { 805, 10, -3 }, { 14815, 10, -4 }, { 7879, 10, -4 }, { -291, 10, -3 }, { 11728, 10, -4 }, { -4039, 10, -4 }, { 11259, 10, -4 }, { 19675, 10, -4 }, { 1287, 10, -3 }, { 17778, 10, -4 }, { -17044, 10, -4 }, { -8696, 10, -4 }, { -164, 10, -3 }, { -18856, 10, -4 }, { -9352, 10, -4 }, { -26491, 10, -4 }, { -24605, 10, -4 }, { -27915, 10, -4 }, { -35166, 10, -4 }, { 28598, 10, -4 }, { 27876, 10, -4 }, { 31888, 10, -4 }, { 1491, 10, -3 }, { 8445, 10, -4 }, { -1979, 10, -4 } }, z { { 1817, 10, -4 }, { -4207, 10, -4 }, { 2424, 10, -4 }, { 6277, 10, -4 }, { -19205, 10, -4 }, { 11713, 10, -4 }, { -13761, 10, -4 }, { 1112, 10, -4 }, { 3385, 10, -4 }, { 26079, 10, -4 }, { 9783, 10, -4 }, { -19412, 10, -4 }, { -18123, 10, -4 }, { 15413, 10, -4 }, { -663, 10, -3 }, { 334, 10, -4 }, { 3001, 10, -4 }, { 31369, 10, -4 }, { 27764, 10, -4 }, { 30518, 10, -4 }, { 17659, 10, -4 }, { 9822, 10, -4 }, { 529, 10, -4 }, { -1523, 10, -3 }, { -30298, 10, -4 }, { -17466, 10, -4 }, { -13566, 10, -4 }, { -28964, 10, -4 }, { -15854, 10, -4 }, { 18832, 10, -4 }, { 21319, 10, -4 }, { 17837, 10, -4 }, { -17215, 10, -4 }, { -5862, 10, -4 }, { -353, 10, -3 }, { 1569, 10, -4 }, { -9975, 10, -4 }, { 716, 10, -3 }, { 922, 10, -3 }, { -7246, 10, -4 }, { 6931, 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 "0000234D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 191985, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12932764 1 18334576802317692926", "13380536 127 16988554710565053063", "13538477 17 17418092092252055673", "15279307 12 17846501421852927367", "15375462 175 15575579963063132489", "15775835 57 18408324401567277424", "15852999 172 18116412894888130226", "16945 1 17894906356335156100", "17357990 137 17272030673984430307", "18219364 16 18261109716120064648", "19049666 15 17314221159808738449", "19786989 88 18408039623750212266", "20645476 183 17775012245736243209", "21524375 3 18192144013641438338", "22802520 49 17242446123205750365", "23402539 116 17489868267702028192", "23493267 7 16773798112587118463", "23526113 38 17608635125094316938", "23557571 272 16660645172070682441", "23598291 2 17703230590013912286", "23598294 1 16702295767795165335", "2748010 2 17531805732058940167", "31174 14 18115318786545126939", "4340502 62 18339093669811236619", "474 4 18270969045624057344", "53748568 43 17846782909661512902", "633830 44 18129955571703282652", "7364860 26 18199481986567651426", "81228 2 12997615913688661161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32002, 10, -2 }, { 591, 10, -2 }, { 223, 10, -2 }, { 21, 10, -1 }, { 7, 10, -2 }, { 51, 10, -2 }, { -17, 10, -2 }, { -171, 10, -2 }, { -36, 10, -2 }, { 188, 10, -2 }, { -3, 10, -2 }, { -186, 10, -2 }, { -22, 10, -2 }, { -72, 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 { 565085, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2128, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1, 7, 5, 3, 4, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 1.51", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "2 1.51", "3 -0.54", "4 -0.7", "5 -0.7", "6 -0.81", "7 -0.81", "8 -0.81", "9 -0.81" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "0" } } }, count { heavy-atom 17, 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 1 } }