PC-Compounds ::= { { id { id cid 364842 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 7, 6, 7, 8, 6, 9, 7, 9, 10, 12, 13, 14, 11, 15, 20, 16, 24, 21, 22, 23, 17, 18, 25, 16, 26, 27, 19, 28, 19, 29, 30 }, order { single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 16552, 10, -4 }, { -1203, 10, -4 }, { 3805, 10, -4 }, { -14077, 10, -4 }, { -19173, 10, -4 }, { -1421, 10, -4 }, { -4721, 10, -4 }, { 17951, 10, -4 }, { -23216, 10, -4 }, { -28596, 10, -4 }, { -36875, 10, -4 }, { 7765, 10, -4 }, { 25006, 10, -4 }, { 24455, 10, -4 }, { -4217, 10, -3 }, { -46313, 10, -4 }, { 3873, 10, -3 }, { 38181, 10, -4 }, { 45319, 10, -4 }, { -25573, 10, -4 }, { 15103, 10, -4 }, { 1304, 10, -3 }, { 2065, 10, -4 }, { -40256, 10, -4 }, { 18994, 10, -4 }, { -4951, 10, -3 }, { -56885, 10, -4 }, { 44464, 10, -4 }, { 43311, 10, -4 }, { 56005, 10, -4 } }, y { { 321, 10, -4 }, { -20677, 10, -4 }, { 2341, 10, -4 }, { 17984, 10, -4 }, { -5916, 10, -4 }, { 15293, 10, -4 }, { -8903, 10, -4 }, { -194, 10, -4 }, { 7409, 10, -4 }, { -16268, 10, -4 }, { 10294, 10, -4 }, { 27251, 10, -4 }, { -1361, 10, -4 }, { -1461, 10, -4 }, { -13257, 10, -4 }, { 15, 10, -4 }, { -3828, 10, -4 }, { -3929, 10, -4 }, { -5112, 10, -4 }, { -26686, 10, -4 }, { 27359, 10, -4 }, { 26682, 10, -4 }, { 36582, 10, -4 }, { 20612, 10, -4 }, { -556, 10, -4 }, { -21259, 10, -4 }, { 237, 10, -3 }, { -4778, 10, -4 }, { -4927, 10, -4 }, { -7033, 10, -4 } }, z { { -26851, 10, -4 }, { 2045, 10, -4 }, { 208, 10, -3 }, { 82, 10, -3 }, { 1203, 10, -4 }, { 1802, 10, -4 }, { 2017, 10, -4 }, { 1987, 10, -4 }, { 39, 10, -3 }, { 993, 10, -4 }, { -637, 10, -4 }, { 3278, 10, -4 }, { -9938, 10, -4 }, { 14216, 10, -4 }, { -28, 10, -4 }, { -854, 10, -4 }, { -9635, 10, -4 }, { 14518, 10, -4 }, { 2593, 10, -4 }, { 1585, 10, -4 }, { -4823, 10, -4 }, { 12839, 10, -4 }, { 2956, 10, -4 }, { -124, 10, -3 }, { 23569, 10, -4 }, { -195, 10, -4 }, { -1648, 10, -4 }, { -18821, 10, -4 }, { 24038, 10, -4 }, { 2831, 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 "0005912A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 790605, 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 { 254, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18187081763207079699", "11132069 177 18412261714325911803", "11543360 7 15864354700613215603", "12236239 1 17749108868498514626", "12403814 3 17458344100960005213", "13134695 92 15791734100818914598", "13140716 1 18339081613801074289", "13538477 17 17967819383278281674", "13862211 1 18410567405821223195", "14115302 16 17894635884785251603", "14252887 29 17561090193509396070", "14289901 80 15410613657863395307", "14386348 63 17989210330177338526", "15196674 1 18410571833789762281", "15375358 24 17918273130188200117", "15536298 74 18269833275708236737", "15848700 24 18272365390735753429", "16752209 62 18334575720033432907", "16945 1 18411421683405994377", "17804303 29 18410009966273529673", "19141452 34 17704070733394776887", "200 152 16732699428744960800", "20028762 73 18058167422471084591", "20233049 118 18261112980263242868", "20279233 1 17775288257061152183", "20344682 1 17704355455308526564", "204376 136 15769483331310195646", "20600515 1 18342175578870191904", "20645476 183 17458919235213710923", "20905425 154 18054792780170477158", "21033648 29 17059762356598147099", "21267235 1 18410016559190981203", "22854114 59 16343981412091874338", "232386 152 18408041835663598941", "2334 1 18122342647539228793", "23366157 5 17898286357900406116", "23402539 116 18343293760725805550", "23532345 42 18272085015545016176", "23557571 272 18058740100007634852", "23559900 14 18342743966847984246", "2748010 2 18193553587585358825", "296302 2 15554445219062469491", "3286 77 18261667194585500079", "335352 9 18411135823510417221", "4340502 62 15051732019049087519", "43471831 8 18263075526835973026", "474 4 13685140229626270586", "5104073 3 18340209721495024937", "5902787 121 18410571829114980393", "69090 78 17275096249836660303", "7364860 26 18127692853471054584", "7495541 125 17749682899583571977", "77492 1 17676492713874045056", "81228 2 17985288299234532096", "8272917 22 14692584186160720845", "9709674 26 18122341547911420163", "9981440 41 16595929236326316100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38112, 10, -2 }, { 826, 10, -2 }, { 186, 10, -2 }, { 146, 10, -2 }, { 204, 10, -2 }, { 84, 10, -2 }, { 101, 10, -2 }, { -223, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { -25, 10, -2 }, { -188, 10, -2 }, { -8, 10, -2 }, { -2, 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 { 826585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2148, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 -0.15", "11 -0.15", "12 0.06", "13 0.11", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.24", "30 0.15", "4 -0.63", "5 0.09", "6 0.45", "7 0.54", "8 0.12", "9 0.18" } }, { 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 { 1, 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "6 3 4 5 6 7 9 rings", "6 5 9 10 11 15 16 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }