PC-Compounds ::= { { id { id cid 43518522 }, 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 { cl, cl, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 15, 19, 5, 6, 8, 11, 20, 9, 10, 13, 26, 27, 9, 12, 10, 13, 15, 16, 14, 21, 14, 22, 17, 18, 23, 19, 24, 19, 25 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, 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 { { 2598, 10, -3 }, { 59572, 10, -4 }, { -36352, 10, -4 }, { 4248, 10, -4 }, { -22724, 10, -4 }, { -42588, 10, -4 }, { -45676, 10, -4 }, { -8096, 10, -4 }, { -20282, 10, -4 }, { -32908, 10, -4 }, { 17539, 10, -4 }, { -9174, 10, -4 }, { -33761, 10, -4 }, { -21471, 10, -4 }, { 28304, 10, -4 }, { 19774, 10, -4 }, { 41304, 10, -4 }, { 32773, 10, -4 }, { 43538, 10, -4 }, { 3423, 10, -4 }, { -325, 10, -4 }, { -21252, 10, -4 }, { 11624, 10, -4 }, { 49715, 10, -4 }, { 3437, 10, -3 }, { -46293, 10, -4 }, { -5427, 10, -3 } }, y { { -24372, 10, -4 }, { 11925, 10, -4 }, { -19489, 10, -4 }, { -7801, 10, -4 }, { -19043, 10, -4 }, { -7627, 10, -4 }, { 20915, 10, -4 }, { -1177, 10, -4 }, { -6867, 10, -4 }, { 39, 10, -3 }, { -328, 10, -3 }, { 12, 10, -1 }, { 13573, 10, -4 }, { 19066, 10, -4 }, { -10085, 10, -4 }, { 8222, 10, -4 }, { -5386, 10, -4 }, { 12921, 10, -4 }, { 6116, 10, -4 }, { -17835, 10, -4 }, { 17201, 10, -4 }, { 29235, 10, -4 }, { 13605, 10, -4 }, { -10679, 10, -4 }, { 21868, 10, -4 }, { 28433, 10, -4 }, { 16512, 10, -4 } }, z { { 15186, 10, -4 }, { -6011, 10, -4 }, { -9294, 10, -4 }, { 1775, 10, -4 }, { -6898, 10, -4 }, { -5827, 10, -4 }, { 4429, 10, -4 }, { 2243, 10, -4 }, { -1896, 10, -4 }, { -1216, 10, -4 }, { 65, 10, -4 }, { 7046, 10, -4 }, { 3627, 10, -4 }, { 771, 10, -3 }, { 5757, 10, -4 }, { -7505, 10, -4 }, { 388, 10, -3 }, { -9381, 10, -4 }, { -3689, 10, -4 }, { 354, 10, -4 }, { 10697, 10, -4 }, { 1163, 10, -3 }, { -12264, 10, -4 }, { 8309, 10, -4 }, { -15345, 10, -4 }, { 1118, 10, -3 }, { 1389, 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 "02980A3A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672549, 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 { 45845, 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 18410849941454032147", "10498660 4 18130792239474039568", "10616163 171 18342458157606226255", "10759866 29 18411418376065061018", "11578080 2 18047433864810285380", "12107183 9 17833266415921831770", "12236239 1 18407759226863020754", "12403814 3 18114464470754133789", "12553582 1 17985815154794715231", "12788726 201 18342452682024129171", "13167823 11 18409448063928332978", "13583140 156 17968391073754050633", "13631057 29 18191586560703460707", "13760787 19 18411700967548333986", "14386348 63 16200435779571079948", "14790565 3 17842006494361445569", "15196674 1 18411420592257382812", "15442244 35 18119245065437949138", "15669948 3 18272926124718392479", "16752209 62 18131058347136964383", "17492 89 18410573942387446987", "17834072 33 18411983572702791308", "18186145 218 17095243600905193530", "19050596 39 18335419045668091658", "200 152 18336262435337174678", "20300324 65 18272092724737083725", "20511986 3 18336530660287250508", "20645477 56 18201444649262149697", "20645477 70 17167850947010921850", "20715895 44 17760641465569278317", "20871999 31 18273492390650070061", "21033648 29 15554439670070283602", "21054139 6 18262795297974537454", "21065198 48 18408882919225426946", "21267235 1 18340777034396999695", "2255824 54 18113620041449900394", "2297311 6 17774733046570031629", "23402539 116 18343864433310123460", "23402655 69 18409168801155049036", "23557571 272 17775011205900723804", "23559900 14 17845092861896160070", "23598291 2 18263358105756077634", "2838139 119 17244687980872500261", "300161 21 18410007719668250940", "34797466 226 17417540228174091692", "34934 24 18409450254324763176", "4214541 1 18342459231437279164", "474 4 17895198839592789964", "5104073 3 18408321073299952794", "573450 72 18340760477166152923", "603831 33 18411129273010219774", "633830 44 18187376441129497454", "67856867 119 18409720756340144674", "7495541 125 16486974050968283802", "9709674 26 18341338833373448030", "9981440 41 17254840192433029960" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36896, 10, -2 }, { 1077, 10, -2 }, { 223, 10, -2 }, { 102, 10, -2 }, { 422, 10, -2 }, { 6, 10, -1 }, { -9, 10, -2 }, { -307, 10, -2 }, { 145, 10, -2 }, { -49, 10, -2 }, { -4, 10, -1 }, { 6, 10, -2 }, { 23, 10, -2 }, { -234, 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 { 789358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2057, 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 "2012.02.08" }, value ivec { 1, 3, 23, 20, 17, 12, 16, 7, 21, 6, 18, 26, 24, 2, 13, 25, 19, 5, 14, 15, 4, 22, 11, 8, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 0.29", "11 0.1", "12 -0.15", "13 0.1", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.4", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "3 0.24", "4 -0.6", "5 -0.41", "6 -0.41", "7 -0.9", "8 0.1", "9 0.29" } }, { 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 { 2, 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 { "9", "1 4 cation", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 3 5 6 9 10 rings", "6 11 15 16 17 18 19 rings", "6 8 9 10 12 13 14 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 6 } } }