PC-Compounds ::= { { id { id cid 54689174 }, 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 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 11, 11, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 8, 10, 12, 27, 15, 7, 15, 18, 10, 13, 7, 9, 10, 8, 12, 11, 14, 13, 19, 16, 17, 20, 21, 22, 16, 23, 24, 25, 26 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, 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 }, conformers { { x { { 483, 10, -4 }, { -29851, 10, -4 }, { -37128, 10, -4 }, { -15369, 10, -4 }, { 25719, 10, -4 }, { 7574, 10, -4 }, { -6696, 10, -4 }, { -11891, 10, -4 }, { 16973, 10, -4 }, { 12683, 10, -4 }, { 30533, 10, -4 }, { -25817, 10, -4 }, { 34197, 10, -4 }, { 13196, 10, -4 }, { -29136, 10, -4 }, { -34227, 10, -4 }, { 48757, 10, -4 }, { -11543, 10, -4 }, { 38097, 10, -4 }, { 7363, 10, -4 }, { 7377, 10, -4 }, { 21977, 10, -4 }, { -44991, 10, -4 }, { 5359, 10, -3 }, { 50276, 10, -4 }, { 53646, 10, -4 }, { -39579, 10, -4 } }, y { { 21777, 10, -4 }, { 25837, 10, -4 }, { -21246, 10, -4 }, { -13603, 10, -4 }, { 13336, 10, -4 }, { -3107, 10, -4 }, { -2746, 10, -4 }, { 10042, 10, -4 }, { -13624, 10, -4 }, { 984, 10, -3 }, { -10506, 10, -4 }, { 12708, 10, -4 }, { 2832, 10, -4 }, { -28104, 10, -4 }, { -11898, 10, -4 }, { 2235, 10, -4 }, { 6228, 10, -4 }, { -22979, 10, -4 }, { -18299, 10, -4 }, { -30494, 10, -4 }, { -30518, 10, -4 }, { -34656, 10, -4 }, { 3578, 10, -4 }, { 2166, 10, -4 }, { 17073, 10, -4 }, { 2126, 10, -4 }, { 25985, 10, -4 } }, z { { 22, 10, -4 }, { -8, 10, -4 }, { -21, 10, -4 }, { 0, 10, 0 }, { 8, 10, -4 }, { 14, 10, -4 }, { 9, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { 14, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { -6, 10, -4 }, { 24, 10, -4 }, { -8, 10, -4 }, { -11, 10, -4 }, { -44, 10, -4 }, { -1, 10, -4 }, { -15, 10, -4 }, { 8973, 10, -4 }, { -8926, 10, -4 }, { 4, 10, -3 }, { -21, 10, -4 }, { -8987, 10, -4 }, { -24, 10, -4 }, { 8851, 10, -4 }, { -17, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03427D9600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 406277, 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 { 35666, 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 { "10062212 137 18336536153777126106", "10411042 1 17257653842909950498", "10608611 8 18411416181062498552", "10616163 171 18411420609163146863", "108231 29 18200595933427509272", "10967382 1 18266459806398204067", "11132069 177 18409444769857137608", "11806522 49 18337670939707533982", "12032990 46 18412549837880374086", "12382932 28 18340768139440361600", "12500047 106 18338509725578020093", "12839892 36 18337934720073470602", "13140716 1 18192998114737600443", "13214271 11 18341888589186874876", "13380535 21 18339367348688918892", "13380535 76 18408040702035163682", "14144814 61 18410855425826484817", "14178342 30 18337943511375230928", "15196674 1 18410573968499154598", "15219456 202 18340489963051314190", "15442244 35 18122623842831355786", "15536298 74 18342739564269154670", "16945 1 18194401087200202848", "19107657 46 18410855438711347724", "19591789 44 18411982498697515430", "200 152 18130779097158612759", "20510252 161 18272090534467416952", "20645477 70 18199464359736973975", "21267235 1 18410583906573676502", "21421861 104 17825385172435025138", "21501502 16 18336824191247522130", "2334 1 18410855455912536651", "23366157 5 17969509195638838434", "23402539 116 18339353166886489694", "23463225 33 18408040706393220036", "23557571 272 18272099283442249900", "23559900 14 18125999365673682766", "238 59 15876134528785920981", "2748010 2 18411700967405896270", "2871803 45 18410005576590411671", "3312278 4 18341333314166003056", "335352 9 18050285864896523318", "34934 24 18337666421586476841", "350125 39 18338520857890664721", "43471831 8 18335698330475764546", "474229 33 18339078306591950754", "4990 188 18130799928008409452", "5104073 3 18411417276627001290", "58051976 378 18412261744174483222", "7364860 26 18197778791617001502", "7832392 63 18339080363322168321", "8809292 202 18115591598525692667", "9709674 26 18341333275558939175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 332, 10, 0 }, { 7, 10, 0 }, { 264, 10, -2 }, { 6, 10, -1 }, { 211, 10, -2 }, { 49, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 1, 10, -2 }, { -102, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 728814, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 0.3", "11 -0.15", "12 0.12", "13 0.17", "14 0.14", "15 0.62", "16 -0.14", "17 0.14", "18 0.37", "19 0.15", "2 -0.53", "23 0.15", "27 0.45", "3 -0.57", "4 -0.49", "5 -0.57", "7 0.06", "8 -0.01", "9 -0.14" } }, { 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 { 0, 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 2 donor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 6 7 8 10 rings", "6 4 7 8 12 15 16 rings", "6 5 6 9 10 11 13 rings" } } }, count { heavy-atom 17, 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 9 } } }