PC-Compound ::= { id { id cid 4120360 }, 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 }, element { s, n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 12, 3, 8, 10, 11, 5, 8, 10, 7, 8, 20, 21, 9, 22, 23, 14, 24, 25, 12, 13, 26, 27, 15, 16, 28, 29, 30, 17, 31, 18, 32, 19, 33, 19, 34, 35 }, order { single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 1042, 10, -4 }, { -11082, 10, -4 }, { -15, 10, -3 }, { -32185, 10, -4 }, { -24952, 10, -4 }, { -27123, 10, -4 }, { -30477, 10, -4 }, { -23804, 10, -4 }, { -34227, 10, -4 }, { -12456, 10, -4 }, { 115, 10, -2 }, { 13951, 10, -4 }, { 23501, 10, -4 }, { -37957, 10, -4 }, { 35461, 10, -4 }, { 2261, 10, -3 }, { 46673, 10, -4 }, { 33821, 10, -4 }, { 45853, 10, -4 }, { -18873, 10, -4 }, { -35745, 10, -4 }, { -21903, 10, -4 }, { -38789, 10, -4 }, { -25825, 10, -4 }, { -42689, 10, -4 }, { 14302, 10, -4 }, { 23454, 10, -4 }, { -29602, 10, -4 }, { -46556, 10, -4 }, { -40586, 10, -4 }, { 36355, 10, -4 }, { 1336, 10, -3 }, { 5603, 10, -3 }, { 33189, 10, -4 }, { 5458, 10, -3 } }, y { { 3172, 10, -3 }, { 10315, 10, -4 }, { 2383, 10, -4 }, { 16445, 10, -4 }, { 27042, 10, -4 }, { -7044, 10, -4 }, { -16665, 10, -4 }, { 6518, 10, -4 }, { -30499, 10, -4 }, { 23155, 10, -4 }, { 8053, 10, -4 }, { 23049, 10, -4 }, { -829, 10, -4 }, { -39982, 10, -4 }, { 367, 10, -3 }, { -13518, 10, -4 }, { -4628, 10, -4 }, { -21816, 10, -4 }, { -17371, 10, -4 }, { -11044, 10, -4 }, { -623, 10, -3 }, { -17538, 10, -4 }, { -12619, 10, -4 }, { -34719, 10, -4 }, { -29666, 10, -4 }, { 26874, 10, -4 }, { 25307, 10, -4 }, { -41279, 10, -4 }, { -36204, 10, -4 }, { -49814, 10, -4 }, { 13453, 10, -4 }, { -1715, 10, -3 }, { -1188, 10, -4 }, { -31733, 10, -4 }, { -23834, 10, -4 } }, z { { -932, 10, -3 }, { 1293, 10, -4 }, { 169, 10, -3 }, { 2602, 10, -4 }, { -2452, 10, -4 }, { 9715, 10, -4 }, { -1715, 10, -4 }, { 4626, 10, -4 }, { 3601, 10, -4 }, { -3137, 10, -4 }, { 368, 10, -4 }, { -198, 10, -4 }, { 232, 10, -4 }, { -7682, 10, -4 }, { 5714, 10, -4 }, { -538, 10, -3 }, { 5584, 10, -4 }, { -5511, 10, -4 }, { -29, 10, -4 }, { 15729, 10, -4 }, { 1645, 10, -3 }, { -851, 10, -3 }, { -7634, 10, -4 }, { 9237, 10, -4 }, { 1052, 10, -3 }, { 10058, 10, -4 }, { -5107, 10, -4 }, { -14636, 10, -4 }, { -13304, 10, -4 }, { -3656, 10, -4 }, { 10341, 10, -4 }, { -9775, 10, -4 }, { 9894, 10, -4 }, { -9894, 10, -4 }, { -124, 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 "003EDF2800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 373564, 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 { 38149, 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 { "10616163 171 18411140191001838902", "11552529 35 18202566172154154386", "12107183 9 18268445688805029691", "12553582 1 18192450742609540307", "12990986 174 18409164390139655794", "13083527 12 18122053466868936616", "138480 1 15888557820457464623", "14429380 30 18264208195912207642", "1454969 45 18122620832708316040", "14863182 85 17615973647881631141", "15042514 8 18408892824105612641", "15099037 8 18339083816902915105", "15352361 1 18339359785537009847", "18186145 218 10881694464202319756", "19141452 34 18340493274808833153", "20645477 70 17613427162405049827", "21065198 57 18267021661762829488", "21452121 199 18192703673280814977", "21478907 32 18338797939943668859", "221490 88 18264494047222326050", "23402539 116 17967815990786640354", "23557571 272 18270967826032394452", "23559900 14 18340196474998933432", "23622692 118 18339922735326459247", "3421961 26 17979355584131847323", "46194498 28 17174314091329127935", "5104073 3 18271237236752004434", "8809292 202 18192436277344024496", "9709674 26 18198061378858178334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37494, 10, -2 }, { 852, 10, -2 }, { 447, 10, -2 }, { 85, 10, -2 }, { 304, 10, -2 }, { 67, 10, -2 }, { 3, 10, -2 }, { 847, 10, -2 }, { -69, 10, -2 }, { -436, 10, -2 }, { 136, 10, -2 }, { -1, 10, -1 }, { 6, 10, -2 }, { -22, 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 { 784951, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2134, 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 { 2, 25, 39, 46, 7, 4, 44, 21, 28, 34, 38, 13, 47, 6, 9, 3, 26, 37, 8, 11, 35, 19, 45, 36, 33, 22, 18, 27, 30, 41, 40, 16, 15, 20, 1, 10, 31, 43, 29, 42, 17, 5, 12, 24, 23, 32, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.29", "10 0.24", "11 0.3", "12 0.29", "13 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.51", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.34", "5 -0.34", "6 0.18", "8 0.01" } }, { 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 { 44, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 14 hydrophobe", "1 3 acceptor", "3 2 4 8 cation", "3 2 5 10 cation", "5 2 4 5 8 10 rings", "6 1 2 3 10 11 12 rings", "6 13 15 16 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 2 } }