PC-Compounds ::= { { id { id cid 54685921 }, 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 }, element { o, o, o, o, o, c, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17 }, aid2 { 10, 18, 12, 26, 13, 27, 16, 28, 18, 7, 8, 9, 11, 19, 12, 20, 14, 21, 11, 15, 22, 13, 14, 23, 16, 24, 17, 18, 25 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 6, lbottom 19, right 11, rtop 22, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { 23372, 10, -4 }, { -48865, 10, -4 }, { -58597, 10, -4 }, { 53276, 10, -4 }, { 39265, 10, -4 }, { -17707, 10, -4 }, { -3189, 10, -4 }, { -26566, 10, -4 }, { -22592, 10, -4 }, { 20327, 10, -4 }, { 6287, 10, -4 }, { -40311, 10, -4 }, { -45197, 10, -4 }, { -36337, 10, -4 }, { 29911, 10, -4 }, { 43631, 10, -4 }, { 46924, 10, -4 }, { 36367, 10, -4 }, { -491, 10, -4 }, { -22799, 10, -4 }, { -16091, 10, -4 }, { 3686, 10, -4 }, { -40015, 10, -4 }, { 27673, 10, -4 }, { 57233, 10, -4 }, { -43714, 10, -4 }, { -6011, 10, -3 }, { 62014, 10, -4 } }, y { { -9675, 10, -4 }, { -18258, 10, -4 }, { 7263, 10, -4 }, { 18791, 10, -4 }, { -25828, 10, -4 }, { 65, 10, -4 }, { -2449, 10, -4 }, { -10365, 10, -4 }, { 12869, 10, -4 }, { 4026, 10, -4 }, { 6966, 10, -4 }, { -7991, 10, -4 }, { 4813, 10, -4 }, { 15243, 10, -4 }, { 13255, 10, -4 }, { 907, 10, -3 }, { -3793, 10, -4 }, { -14003, 10, -4 }, { -1292, 10, -3 }, { -20364, 10, -4 }, { 21241, 10, -4 }, { 1741, 10, -3 }, { 25255, 10, -4 }, { 23783, 10, -4 }, { -7144, 10, -4 }, { -2636, 10, -3 }, { 16661, 10, -4 }, { 14529, 10, -4 } }, z { { 1388, 10, -4 }, { -4639, 10, -4 }, { 539, 10, -4 }, { -3121, 10, -4 }, { 3141, 10, -4 }, { 817, 10, -4 }, { 922, 10, -4 }, { -1886, 10, -4 }, { 3417, 10, -4 }, { -359, 10, -4 }, { -425, 10, -4 }, { -1988, 10, -4 }, { 611, 10, -4 }, { 3311, 10, -4 }, { -1812, 10, -4 }, { -1593, 10, -4 }, { 31, 10, -4 }, { 1645, 10, -4 }, { 2109, 10, -4 }, { -3934, 10, -4 }, { 5777, 10, -4 }, { -1879, 10, -4 }, { 5397, 10, -4 }, { -3159, 10, -4 }, { 222, 10, -4 }, { -6192, 10, -4 }, { 2537, 10, -4 }, { -277, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034270E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 494491, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10014705 185 18260827077629242493", "10595046 47 18411701010408485485", "10616163 171 18341896354314192447", "10912923 1 18272091582360068969", "12107183 9 17763466114718206584", "12236239 1 18411700997528780485", "13073987 5 18410576184517598347", "13167823 11 18412824672568918606", "13533116 47 18412824655441738675", "13760787 19 18343302591320880454", "14341114 176 18410581677643730029", "14528608 73 18410298051315841204", "15196674 1 18411136930978970063", "15242433 33 18411700988944094599", "15250474 111 18341317959758874327", "17492 89 18341615871522555734", "17834072 33 18410573998057458540", "17844677 252 18338242569805938004", "1813 80 16950568757121127116", "18186145 218 17458343026600885650", "200 152 18343582971160038745", "20279233 1 16081087086695110472", "20645477 70 18410857616766591230", "21065198 48 18413390916783173080", "21267235 1 18411708659724179642", "220451 1 18341901796327146469", "22485316 2 18411136935104878957", "22646028 1 18413387635428054935", "23402539 116 18342171185540329533", "23402655 69 18412263956378007060", "23559900 14 18342451586226908353", "239999 70 18273221881136582974", "29717793 49 17988928838521840804", "300161 21 18408599270947791693", "3004659 81 18410013196173488014", "33824 294 18333448747123497978", "34797466 226 17632305622013096100", "3545911 37 18409169917503797380", "4073 2 18113625624305829890", "42 15 18410575063188248950", "4214541 1 18411700959095783217", "474 4 17895197774446448268", "5104073 3 18412263921712359891", "522135 26 18335985290162089562", "542803 24 17821729459180811116", "573450 72 18343298128865638787", "633830 44 17312827052321872497", "67856867 119 18339074999235375192", "7495541 125 17774998028877704592", "77779 3 18410856546760220920", "8272917 22 18411422782933576446", "90127 26 17822017449702277905", "9709674 26 18409737265477667930", "9971528 1 17822014194528219260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34108, 10, -2 }, { 1325, 10, -2 }, { 192, 10, -2 }, { 63, 10, -2 }, { 178, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { -57, 10, -2 }, { -112, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { -87, 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 { 737138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 9, 5, 3, 7, 6, 4, 8, 2, 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 { "28", "1 -0.23", "10 0.08", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.14", "18 0.71", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.45", "27 0.45", "28 0.45", "3 -0.53", "4 -0.53", "5 -0.57", "6 0.03", "7 -0.18", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "6", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 1 10 15 16 17 18 rings", "6 6 8 9 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 54 } } }