PC-Compounds ::= { { id { id cid 23831 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 3, 4, 5, 14, 15, 32, 33, 8, 9, 12, 10, 11, 13, 10, 16, 17, 11, 18, 19, 20, 21, 22, 23, 14, 24, 25, 15, 26, 27, 28, 29, 30, 31 }, order { single, double, 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 } }, 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 }, conformers { { x { { -41444, 10, -4 }, { 60081, 10, -4 }, { -46669, 10, -4 }, { -42149, 10, -4 }, { -47603, 10, -4 }, { -2225, 10, -4 }, { 26178, 10, -4 }, { 371, 10, -3 }, { 564, 10, -3 }, { 18307, 10, -4 }, { 20235, 10, -4 }, { -16139, 10, -4 }, { 40086, 10, -4 }, { -24567, 10, -4 }, { 46557, 10, -4 }, { 3118, 10, -4 }, { -1377, 10, -4 }, { 1502, 10, -4 }, { 5227, 10, -4 }, { 18762, 10, -4 }, { 21928, 10, -4 }, { 25803, 10, -4 }, { 20771, 10, -4 }, { -16858, 10, -4 }, { -20269, 10, -4 }, { 40944, 10, -4 }, { 45814, 10, -4 }, { -24305, 10, -4 }, { -21464, 10, -4 }, { 4643, 10, -3 }, { 41932, 10, -4 }, { 64034, 10, -4 }, { -43706, 10, -4 } }, y { { -2686, 10, -4 }, { -10395, 10, -4 }, { -16675, 10, -4 }, { -3762, 10, -4 }, { 8378, 10, -4 }, { 6096, 10, -4 }, { 3666, 10, -4 }, { -6616, 10, -4 }, { 17407, 10, -4 }, { -7651, 10, -4 }, { 16378, 10, -4 }, { 7079, 10, -4 }, { 2685, 10, -4 }, { -3962, 10, -4 }, { -9941, 10, -4 }, { -7746, 10, -4 }, { -15183, 10, -4 }, { 26818, 10, -4 }, { 17867, 10, -4 }, { -8198, 10, -4 }, { -1718, 10, -3 }, { 24753, 10, -4 }, { 17445, 10, -4 }, { 6764, 10, -4 }, { 16754, 10, -4 }, { 2883, 10, -4 }, { 11319, 10, -4 }, { -361, 10, -3 }, { -13891, 10, -4 }, { -10048, 10, -4 }, { -19101, 10, -4 }, { -18446, 10, -4 }, { -24885, 10, -4 } }, z { { -639, 10, -4 }, { 1025, 10, -4 }, { 5924, 10, -4 }, { -15097, 10, -4 }, { 6459, 10, -4 }, { 2573, 10, -4 }, { -225, 10, -3 }, { -1752, 10, -4 }, { -2498, 10, -4 }, { 28, 10, -2 }, { 2066, 10, -4 }, { -179, 10, -3 }, { 2133, 10, -4 }, { 4378, 10, -4 }, { -3332, 10, -4 }, { -12661, 10, -4 }, { 2765, 10, -4 }, { 1323, 10, -4 }, { -13466, 10, -4 }, { 13762, 10, -4 }, { -1163, 10, -4 }, { -231, 10, -3 }, { 12986, 10, -4 }, { -12741, 10, -4 }, { 1338, 10, -4 }, { 13081, 10, -4 }, { -1498, 10, -4 }, { 15317, 10, -4 }, { 1009, 10, -4 }, { -14283, 10, -4 }, { 399, 10, -4 }, { -2734, 10, -4 }, { 1336, 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 "00005D1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 182564, 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 { 45725, 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 { "100836 57 9799686017921424602", "10680689 15 17022621988062949797", "11471102 20 18409164441657819916", "12032990 46 18409450284647815112", "12715332 25 18131068272521626902", "13288520 33 18410577253969736076", "13675066 3 18060416936664809337", "13690532 89 18411419510004648036", "13740256 8 18335425698366957986", "13760787 5 18335424581817924956", "13862211 1 18410851045445568174", "14123238 8 10735873967444989554", "14251731 8 17967530159974678159", "14252887 29 17775012258642426238", "15196674 1 18409732901742883273", "15242439 84 18113330921293726455", "17834072 33 17917429856425588160", "17834072 8 18261105258381536749", "17834076 25 16877664547846274587", "17862501 102 17847061086219423752", "18186145 218 18040428923827084681", "187816 3 17385447600850717344", "200 152 18272933825520634937", "20374829 77 18260265239602475602", "20645477 70 18335423499617807562", "20871999 31 17313661555735334196", "21267235 1 18410019835638994315", "221490 88 18117566347036375347", "23402539 116 18059851748991176861", "23559900 14 18261106417579835248", "26918003 58 18343023289755786209", "2916195 48 8502363408981217958", "42 15 18202848746753125824", "4463277 17 18411421700691475400", "465052 167 18412269445536518270", "5104073 3 18342462581627789473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2791, 10, -1 }, { 1165, 10, -2 }, { 149, 10, -2 }, { 8, 10, -1 }, { 107, 10, -2 }, { 3, 10, -1 }, { -15, 10, -2 }, { -476, 10, -2 }, { 3, 10, -2 }, { 3, 10, -1 }, { 7, 10, -2 }, { -66, 10, -2 }, { -5, 10, -2 }, { 11, 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 { 529939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1733, 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 "2012.02.08" }, value ivec { 1, 11, 21, 22, 10, 7, 14, 23, 25, 15, 9, 24, 16, 2, 3, 20, 8, 4, 6, 13, 12, 5, 18, 19, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 1.38", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.11", "15 0.28", "2 -0.68", "3 -0.68", "32 0.4", "33 0.5", "4 -0.65", "5 -0.65", "6 -0.81", "7 -0.81", "8 0.27", "9 0.27" } }, { 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 { 62, 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 { "9", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "4 1 3 4 5 anion", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, 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 } } }