PC-Compounds ::= { { id { id cid 71709 }, 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 { cl, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 9, 5, 9, 10, 7, 8, 24, 8, 11, 7, 9, 20, 21, 22, 23, 12, 15, 16, 13, 25, 14, 26, 14, 27, 17, 28, 18, 29, 19, 30, 19, 31, 32 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -19124, 10, -4 }, { 15293, 10, -4 }, { 358, 10, -3 }, { -23457, 10, -4 }, { -8843, 10, -4 }, { -8087, 10, -4 }, { -15171, 10, -4 }, { -20992, 10, -4 }, { 4675, 10, -4 }, { 15779, 10, -4 }, { -8785, 10, -4 }, { -32138, 10, -4 }, { -19943, 10, -4 }, { -31662, 10, -4 }, { 15673, 10, -4 }, { 27418, 10, -4 }, { 2743, 10, -3 }, { 39175, 10, -4 }, { 39179, 10, -4 }, { -14041, 10, -4 }, { -5408, 10, -4 }, { -21623, 10, -4 }, { -8137, 10, -4 }, { -32328, 10, -4 }, { 8, 10, -4 }, { -41594, 10, -4 }, { -40537, 10, -4 }, { 7013, 10, -4 }, { 27856, 10, -4 }, { 27478, 10, -4 }, { 48283, 10, -4 }, { 4833, 10, -3 } }, y { { -38171, 10, -4 }, { 27357, 10, -4 }, { 7383, 10, -4 }, { 18132, 10, -4 }, { -44, 10, -4 }, { 28626, 10, -4 }, { 2966, 10, -3 }, { 5143, 10, -4 }, { 21043, 10, -4 }, { -75, 10, -4 }, { -13565, 10, -4 }, { -3615, 10, -4 }, { -21872, 10, -4 }, { -16902, 10, -4 }, { -10872, 10, -4 }, { 368, 10, -3 }, { -1805, 10, -3 }, { -3496, 10, -4 }, { -14363, 10, -4 }, { 23914, 10, -4 }, { 38655, 10, -4 }, { 38518, 10, -4 }, { 3087, 10, -3 }, { 19893, 10, -4 }, { -17714, 10, -4 }, { 102, 10, -4 }, { -231, 10, -2 }, { -13687, 10, -4 }, { 11403, 10, -4 }, { -26412, 10, -4 }, { -761, 10, -4 }, { -19958, 10, -4 } }, z { { 9719, 10, -4 }, { 5352, 10, -4 }, { 199, 10, -3 }, { -8344, 10, -4 }, { 797, 10, -4 }, { 7306, 10, -4 }, { -6005, 10, -4 }, { -4259, 10, -4 }, { 4948, 10, -4 }, { -286, 10, -4 }, { 5223, 10, -4 }, { -516, 10, -3 }, { 4283, 10, -4 }, { -1042, 10, -4 }, { -9012, 10, -4 }, { 6282, 10, -4 }, { -11212, 10, -4 }, { 4083, 10, -4 }, { -4664, 10, -4 }, { 15196, 10, -4 }, { 10844, 10, -4 }, { -598, 10, -3 }, { -14331, 10, -4 }, { -12955, 10, -4 }, { 10152, 10, -4 }, { -9115, 10, -4 }, { -1939, 10, -4 }, { -1493, 10, -3 }, { 13878, 10, -4 }, { -18144, 10, -4 }, { 9332, 10, -4 }, { -6368, 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 "0001181D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 998414, 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 { 30455, 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 { "10906281 52 18342185478669478229", "10967382 1 18051409874775038739", "11582403 64 16470851748361170392", "11680986 33 18049721016889420651", "116883 192 18413108359538091805", "12054548 360 18194975255755927262", "12553582 1 18339657727201815230", "12730499 353 17327461320487391757", "13140716 1 18266462185921038163", "14115302 16 18186525405616845559", "14790565 3 18123478176536779169", "14863182 85 16242666148900204783", "16752209 62 18189887635012904971", "16945 1 18335420149200399297", "17357779 13 18341035376780009829", "19049666 15 18198905803698749814", "19591789 44 17835811794109467417", "20510252 161 18339642226748830899", "20645477 70 17907005537112559567", "20871999 31 18338802204181477924", "20905425 154 18120941865013750164", "22721475 48 18340490053182304301", "22802520 49 18338232799066127809", "23184049 29 18263358251647711834", "2334 1 17978508959613554443", "23402539 116 18340754945274513134", "23419403 2 17250578420390004759", "23557571 272 18342185436283970262", "23559900 14 18054222134405826998", "2748010 2 18051684735512857933", "43471831 8 17688030816859831889", "5902787 121 18263357148062740962", "7364860 26 17980482587359591985", "81228 2 18340218387916257216", "8809292 202 18340205189618808958", "9709674 26 18200030617242636894" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37705, 10, -2 }, { 574, 10, -2 }, { 399, 10, -2 }, { 97, 10, -2 }, { 366, 10, -2 }, { 4, 10, -1 }, { -5, 10, -2 }, { -312, 10, -2 }, { -65, 10, -2 }, { -25, 10, -1 }, { 81, 10, -2 }, { 1, 10, -1 }, { -15, 10, -2 }, { 134, 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 { 816597, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2042, 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 { "28", "1 -0.18", "10 0.12", "11 -0.15", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.15", "31 0.15", "32 0.15", "4 -0.87", "5 0.12", "6 0.06", "7 0.37", "8 0.1", "9 0.57" } }, { 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 { 18, 10, -1 } }, { 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 { "6", "1 2 acceptor", "1 4 cation", "1 4 donor", "6 10 15 16 17 18 19 rings", "6 5 8 11 12 13 14 rings", "7 3 4 5 6 7 8 9 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 } } }