PC-Compounds ::= { { id { id cid 43190745 }, 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 }, element { cl, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 15, 11, 8, 9, 24, 11, 12, 26, 6, 7, 8, 17, 7, 18, 19, 20, 21, 22, 23, 10, 11, 25, 12, 13, 14, 15, 27, 16, 28, 16, 29 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 11, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { -40864, 10, -4 }, { 15031, 10, -4 }, { 13157, 10, -4 }, { -7411, 10, -4 }, { 3616, 10, -3 }, { 43063, 10, -4 }, { 50613, 10, -4 }, { 25935, 10, -4 }, { 3343, 10, -4 }, { -10832, 10, -4 }, { 4891, 10, -4 }, { -16663, 10, -4 }, { -18131, 10, -4 }, { -29736, 10, -4 }, { -31407, 10, -4 }, { -37152, 10, -4 }, { 33833, 10, -4 }, { 45358, 10, -4 }, { 40673, 10, -4 }, { 53304, 10, -4 }, { 57984, 10, -4 }, { 24728, 10, -4 }, { 2964, 10, -3 }, { 9861, 10, -4 }, { 4239, 10, -4 }, { -9422, 10, -4 }, { -13631, 10, -4 }, { -34139, 10, -4 }, { -47486, 10, -4 } }, y { { -26129, 10, -4 }, { 2428, 10, -3 }, { -5029, 10, -4 }, { 21679, 10, -4 }, { -13065, 10, -4 }, { -6619, 10, -4 }, { -9169, 10, -4 }, { -5298, 10, -4 }, { 2805, 10, -4 }, { -169, 10, -4 }, { 17562, 10, -4 }, { 11296, 10, -4 }, { -11851, 10, -4 }, { 11632, 10, -4 }, { -1178, 10, -3 }, { -142, 10, -4 }, { -23626, 10, -4 }, { -12842, 10, -4 }, { 3657, 10, -4 }, { -609, 10, -4 }, { -17108, 10, -4 }, { -10042, 10, -4 }, { 485, 10, -3 }, { -14651, 10, -4 }, { 1938, 10, -4 }, { 30968, 10, -4 }, { -20769, 10, -4 }, { 20615, 10, -4 }, { -191, 10, -4 } }, z { { -1235, 10, -4 }, { -4205, 10, -4 }, { 234, 10, -4 }, { 2246, 10, -4 }, { 871, 10, -4 }, { 12531, 10, -4 }, { -184, 10, -4 }, { -6773, 10, -4 }, { -7096, 10, -4 }, { -3199, 10, -4 }, { -3038, 10, -4 }, { 2162, 10, -4 }, { -4379, 10, -4 }, { 6579, 10, -4 }, { 24, 10, -4 }, { 5462, 10, -4 }, { 1547, 10, -4 }, { 21095, 10, -4 }, { 14983, 10, -4 }, { -6248, 10, -4 }, { -159, 10, -4 }, { -16593, 10, -4 }, { -8571, 10, -4 }, { 1084, 10, -4 }, { -17994, 10, -4 }, { 5756, 10, -4 }, { -8622, 10, -4 }, { 10749, 10, -4 }, { 8857, 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 "029309D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 407856, 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 { 30535, 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 18260271828214169979", "10989021 7 18409447020372579940", "11046707 91 18408321077310316414", "11132069 177 18340773628408611270", "11578080 2 17822274804380291868", "11769659 78 18336830887359850093", "11806522 49 18335701697465945110", "12251169 10 18271810094424655000", "12553582 1 18337685156033576559", "13140716 1 18342182189125365441", "13214271 11 18201152161530064102", "14178342 30 18129959879180823439", "14787075 74 18187366567078532082", "15375462 189 18113620058165266666", "16945 1 18269855128976403941", "17804303 29 18272936011558839680", "1813 80 17749684990921597398", "18186145 218 12396306958352933926", "200 152 16515686602863131522", "20281475 54 18335702724137377646", "21267235 1 18410586084085282767", "21452121 71 18262244416266800884", "21501502 16 18340217404790947237", "21501925 9 18341328984807066751", "21637258 2 16371022827346969697", "21650355 55 18413106130560828513", "2297311 6 18200043850252913358", "232386 152 18409457980886260102", "23366157 5 18042972171178607868", "23402539 116 18409161087336035926", "23557571 272 18129669569704116716", "23559900 14 18340198678290386136", "23622692 118 18270676597295886871", "25147074 1 18268164196020188509", "3009799 131 18340749491415068775", "34934 24 18190738631290329617", "43471831 8 17691967480551487793", "4990 188 11963390730690171434", "5104073 3 18198918079242621347", "5902787 121 18408605881013152070", "7364860 26 18198344150720054176", "76465 3 18339359790116651463", "90316 7 18191307078860457692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31531, 10, -2 }, { 88, 10, -1 }, { 238, 10, -2 }, { 86, 10, -2 }, { 682, 10, -2 }, { 39, 10, -2 }, { 1, 10, -1 }, { -598, 10, -2 }, { 188, 10, -2 }, { -15, 10, -1 }, { -12, 10, -2 }, { 35, 10, -2 }, { -3, 10, -2 }, { -61, 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 { 666838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1796, 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, 18, 13, 4, 17, 23, 14, 21, 12, 15, 19, 16, 20, 10, 7, 11, 5, 2, 9, 8, 6, 3, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 -0.14", "11 0.57", "12 0.12", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "17 0.1", "18 0.1", "19 0.1", "2 -0.57", "20 0.1", "21 0.1", "24 0.36", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "4 -0.55", "5 -0.19", "6 -0.2", "7 -0.2", "8 0.37", "9 0.47" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 4 9 10 11 12 rings", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }