PC-Compounds ::= { { id { id cid 68053575 }, 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 }, element { o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 16, 6, 8, 13, 7, 8, 16, 20, 30, 17, 19, 7, 9, 10, 12, 14, 21, 11, 22, 14, 16, 15, 17, 23, 24, 25, 26, 18, 27, 28, 19, 29, 31, 32, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -52721, 10, -4 }, { 9729, 10, -4 }, { 5491, 10, -4 }, { -46384, 10, -4 }, { 48047, 10, -4 }, { -394, 10, -3 }, { -6335, 10, -4 }, { 14908, 10, -4 }, { -14105, 10, -4 }, { -19597, 10, -4 }, { -29965, 10, -4 }, { 29113, 10, -4 }, { 17206, 10, -4 }, { -27245, 10, -4 }, { 37431, 10, -4 }, { -43773, 10, -4 }, { 34862, 10, -4 }, { 51051, 10, -4 }, { 55818, 10, -4 }, { -59592, 10, -4 }, { -12061, 10, -4 }, { -21332, 10, -4 }, { 11015, 10, -4 }, { 26042, 10, -4 }, { 2002, 10, -3 }, { -35345, 10, -4 }, { 33485, 10, -4 }, { 28921, 10, -4 }, { 57721, 10, -4 }, { -38971, 10, -4 }, { 66362, 10, -4 }, { -58618, 10, -4 }, { -64123, 10, -4 }, { -65796, 10, -4 } }, y { { 5999, 10, -4 }, { 12084, 10, -4 }, { -9242, 10, -4 }, { -15448, 10, -4 }, { -15143, 10, -4 }, { 11081, 10, -4 }, { -2324, 10, -4 }, { -308, 10, -4 }, { 20462, 10, -4 }, { -6814, 10, -4 }, { 2428, 10, -4 }, { -2993, 10, -4 }, { 2417, 10, -3 }, { 1582, 10, -3 }, { 3543, 10, -4 }, { -2009, 10, -4 }, { -12165, 10, -4 }, { 748, 10, -4 }, { -8593, 10, -4 }, { -21296, 10, -4 }, { 3087, 10, -3 }, { -17209, 10, -4 }, { 31122, 10, -4 }, { 21773, 10, -4 }, { 2867, 10, -3 }, { 22942, 10, -4 }, { 10754, 10, -4 }, { -17598, 10, -4 }, { 5701, 10, -4 }, { -21433, 10, -4 }, { -11134, 10, -4 }, { -31863, 10, -4 }, { -20327, 10, -4 }, { -16171, 10, -4 } }, z { { 4827, 10, -4 }, { -2262, 10, -4 }, { 2343, 10, -4 }, { -1305, 10, -4 }, { -8218, 10, -4 }, { -1826, 10, -4 }, { 1066, 10, -4 }, { 289, 10, -4 }, { -3656, 10, -4 }, { 2239, 10, -4 }, { 442, 10, -4 }, { 632, 10, -4 }, { -4959, 10, -4 }, { -2453, 10, -4 }, { 9655, 10, -4 }, { 1597, 10, -4 }, { -8017, 10, -4 }, { 9751, 10, -4 }, { 695, 10, -4 }, { -842, 10, -4 }, { -5886, 10, -4 }, { 479, 10, -3 }, { -10677, 10, -4 }, { -10924, 10, -4 }, { 459, 10, -3 }, { -3884, 10, -4 }, { 16768, 10, -4 }, { -1531, 10, -3 }, { 16714, 10, -4 }, { -4783, 10, -4 }, { 371, 10, -4 }, { 1751, 10, -4 }, { -10739, 10, -4 }, { 6551, 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 "040E6A4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 504658, 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 { 35629, 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 { "11806522 49 18335420174970339548", "12032990 46 18411702050054347748", "12236239 1 17023185977535561426", "12403259 226 18409442574928934876", "12596602 18 17131836477623283123", "12623949 98 17560251240811179502", "12916754 54 18411140264300918145", "13140716 1 18262803006854842851", "13288520 33 18409731733670066805", "13583140 156 16200148751544475619", "13675066 3 18131064931005103497", "13685833 64 18334861658119714547", "13740256 8 18409169939163087799", "13862211 1 18260824899553309370", "15196674 1 18409167748930421813", "15880784 105 18059859484433245939", "17349148 13 17821731615338666202", "1813 80 17967533475889936828", "18222031 100 18186237338007772980", "18785283 64 17914599786637238512", "19141452 34 18202843266369809031", "193927 3 18334304196870571427", "200 152 18131067130218042321", "20028762 73 18341893043211210679", "20374829 77 18333448742506413317", "20645477 70 18262236732602008925", "21033648 29 17631432515138101872", "21267235 1 18409736192205101943", "2297311 6 18341339898857205084", "23402539 116 18408036308541874887", "23522609 53 18119280352552506972", "23557571 272 18341619153251473212", "23559900 14 18408599292470282977", "25147074 1 18262817232045717477", "26918003 58 17775284945783609923", "29717793 49 18412541050920703263", "335352 9 18408604743564419221", "4340502 62 15123798404842664599", "465052 167 18339648926771699399", "5104073 3 18129940066559874426", "542803 24 13614520770568304578", "59755656 215 18334572404851820095", "7364860 26 18339081613717288476", "7495541 125 17846774139628412690", "9709674 26 18262804098034959707" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3858, 10, -1 }, { 1281, 10, -2 }, { 203, 10, -2 }, { 8, 10, -1 }, { 288, 10, -2 }, { 54, 10, -2 }, { -3, 10, -2 }, { -744, 10, -2 }, { -105, 10, -2 }, { 117, 10, -2 }, { 43, 10, -2 }, { -64, 10, -2 }, { -2, 10, -2 }, { 37, 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 { 85045, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2099, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 5, 4, 7, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.15", "11 0.09", "12 0.05", "13 0.26", "14 -0.15", "15 -0.15", "16 0.54", "17 0.16", "18 -0.15", "19 0.16", "2 0.05", "20 0.3", "21 0.15", "22 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "4 -0.73", "5 -0.62", "6 -0.15", "7 0.23", "8 0.13", "9 -0.15" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 4 donor", "1 5 acceptor", "3 2 3 8 cation", "5 2 3 6 7 8 rings", "6 5 12 15 17 18 19 rings", "6 6 7 9 10 11 14 rings" } } }, count { heavy-atom 20, 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 } } }