PC-Compounds ::= { { id { id cid 6953 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { cl, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, h, h }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 6, value -1 }, { aid 8, value 1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 11, 12, 12, 13, 13, 15, 16 }, aid2 { 14, 8, 9, 8, 9, 10, 10, 11, 12, 13, 14, 15, 14, 16, 15, 16, 17, 18 }, order { single, single, single, double, double, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 29566, 10, -4 }, { 5073, 10, -4 }, { 5098, 10, -4 }, { 24439, 10, -4 }, { 24457, 10, -4 }, { -35996, 10, -4 }, { -35988, 10, -4 }, { 11912, 10, -4 }, { 11931, 10, -4 }, { -29913, 10, -4 }, { 5206, 10, -4 }, { 5216, 10, -4 }, { -15712, 10, -4 }, { 12186, 10, -4 }, { -8742, 10, -4 }, { -8734, 10, -4 }, { -14252, 10, -4 }, { -14237, 10, -4 } }, y { { 11, 10, -4 }, { 35141, 10, -4 }, { -35138, 10, -4 }, { 24804, 10, -4 }, { -24788, 10, -4 }, { 10965, 10, -4 }, { -10988, 10, -4 }, { 24645, 10, -4 }, { -24638, 10, -4 }, { -9, 10, -4 }, { 12081, 10, -4 }, { -12079, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { 12077, 10, -4 }, { -12083, 10, -4 }, { 21453, 10, -4 }, { -21462, 10, -4 } }, z { { 2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 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 "00001B2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 719472, 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 { 50995, 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 { "1 1 18338234989283184053", "10967382 1 18338799030058032582", "11471102 20 18337948996317311151", "12553582 1 18050570634192764571", "13140716 1 18266740370852391425", "13380535 76 17980760755285383180", "13380536 305 18339086015572840044", "14251717 144 18411131472180967103", "14648413 74 18408042905601007705", "14790565 3 18338250326949969476", "15442244 35 18124880058362187689", "15490181 7 17904774614786110378", "15490181 8 18051965119699711806", "16945 1 18410573985330792709", "17990270 104 18409164390144579763", "19591789 44 18265622163464337486", "20510252 161 16756635032198566136", "20645476 183 17753625833916683996", "20645477 70 18335128835287381695", "20711985 365 17616532856933965575", "20871998 184 17336173875883080263", "21501502 16 17761780563756815674", "21524375 3 17972310978303228705", "2334 1 17978229692239497377", "23419403 2 17534868967596579382", "23526114 1 18410573976609008959", "23552423 10 18412825802646152551", "23557571 272 17408805415550383174", "241688 4 17906172854142168250", "2748010 2 18337670931222880204", "3071541 12 18411423903445306285", "352729 6 17762055845084580981", "54173680 148 17113257741648234603", "7364860 26 18411418410350595461", "81228 2 17545319679183474761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28098, 10, -2 }, { 436, 10, -2 }, { 373, 10, -2 }, { 56, 10, -2 }, { 338, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -235, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 594001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1594, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 0.91", "11 0.13", "12 0.13", "13 0.13", "14 0.18", "15 -0.15", "16 -0.15", "17 0.15", "18 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.52", "8 0.91", "9 0.91" } }, { 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 { 3, 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 { "10", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 } } }