PC-Compounds ::= { { id { id cid 10083174 }, 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, 30, 31 }, element { o, o, o, n, c, c, 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 }, isotope { { aid 27, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 9, 10, 14, 5, 6, 7, 8, 19, 20, 9, 21, 22, 10, 12, 23, 24, 25, 26, 11, 13, 15, 14, 27, 14, 16, 17, 28, 18, 29, 18, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 28, 29, 30, 31 }, conformers { { x { { 46995, 10, -4 }, { 4746, 10, -4 }, { -19963, 10, -4 }, { 20299, 10, -4 }, { 27093, 10, -4 }, { 29198, 10, -4 }, { 6726, 10, -4 }, { 38084, 10, -4 }, { 40102, 10, -4 }, { -959, 10, -4 }, { -157, 10, -2 }, { 21, 10, -3 }, { -22241, 10, -4 }, { -14505, 10, -4 }, { -23166, 10, -4 }, { -36215, 10, -4 }, { -37097, 10, -4 }, { -43608, 10, -4 }, { 20241, 10, -4 }, { 31543, 10, -4 }, { 33686, 10, -4 }, { 23766, 10, -4 }, { 43929, 10, -4 }, { 3394, 10, -3 }, { 35961, 10, -4 }, { 47424, 10, -4 }, { 5645, 10, -4 }, { -18336, 10, -4 }, { -41507, 10, -4 }, { -42873, 10, -4 }, { -54452, 10, -4 } }, y { { 4172, 10, -4 }, { 18594, 10, -4 }, { -28712, 10, -4 }, { -3727, 10, -4 }, { 3919, 10, -4 }, { -11443, 10, -4 }, { -4968, 10, -4 }, { 12399, 10, -4 }, { -2296, 10, -4 }, { 775, 10, -3 }, { 7004, 10, -4 }, { -16649, 10, -4 }, { -5303, 10, -4 }, { -17763, 10, -4 }, { 18789, 10, -4 }, { -5868, 10, -4 }, { 18203, 10, -4 }, { 59, 10, -2 }, { 10269, 10, -4 }, { -3193, 10, -4 }, { -19535, 10, -4 }, { -15971, 10, -4 }, { 17346, 10, -4 }, { 20193, 10, -4 }, { 5299, 10, -4 }, { -8145, 10, -4 }, { -26004, 10, -4 }, { 2851, 10, -3 }, { -15346, 10, -4 }, { 27355, 10, -4 }, { 5471, 10, -4 } }, z { { 1512, 10, -4 }, { 476, 10, -4 }, { -2048, 10, -4 }, { -1889, 10, -4 }, { -12349, 10, -4 }, { 6789, 10, -4 }, { -1392, 10, -4 }, { -6059, 10, -4 }, { 12241, 10, -4 }, { -104, 10, -4 }, { 475, 10, -4 }, { -1985, 10, -4 }, { -162, 10, -4 }, { -144, 10, -3 }, { 1677, 10, -4 }, { 408, 10, -4 }, { 224, 10, -3 }, { 1611, 10, -4 }, { -1807, 10, -3 }, { -1942, 10, -3 }, { 903, 10, -4 }, { 15167, 10, -4 }, { -1388, 10, -3 }, { 445, 10, -4 }, { 18982, 10, -4 }, { 17895, 10, -4 }, { -2969, 10, -4 }, { 2192, 10, -4 }, { -68, 10, -4 }, { 3174, 10, -4 }, { 2053, 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 "0099DB6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557254, 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 { 35544, 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 18261669367432919210", "10411042 1 17258499375772995870", "10493431 412 18270690762230001881", "10616163 171 18410858806124567430", "10967382 1 18411421678857670029", "11132069 177 18412545383798899525", "11543360 7 15195271024203267677", "12173636 292 18340486651916723165", "12236239 1 18040154028908862068", "12251169 10 18334855004850986118", "12390115 104 18058185946353185137", "12403814 3 17822007601663813957", "13140716 1 18196377146224901243", "13380535 76 18341333310187572871", "13538477 17 18334574676609645942", "13583140 156 17167864162329801297", "13675066 3 17967533449967054346", "14790565 3 18340782437835883353", "15042514 8 18338240478742661211", "15196674 1 18411139091537209647", "15209294 21 17846226492954885521", "15309172 13 18339371764485024633", "15375358 24 18060420213745844820", "15536298 74 18270684143105065382", "15669948 3 18339923813305384254", "16945 1 18412830204898155055", "1741750 31 18343025462687620915", "17804303 29 18342738563235884713", "17846911 113 18342454816057814113", "1813 80 17024028147830039102", "18186145 218 18128546963409552924", "19050596 39 18259981600373678546", "20510252 161 18201723899213673289", "20645477 56 18413393132965094812", "20715895 44 17828473675018307949", "21267235 1 18336274491484623194", "21501502 16 18193276510037915956", "21524375 3 18337390444352651323", "2334 1 17836084842370996623", "23402539 116 18342728624976733711", "23463225 33 18262236616606236826", "23557571 272 18131075977972257814", "23559900 14 18201165369319442454", "2748010 2 18123764054001803959", "34934 24 18409164437246567684", "474 4 17314237850679762332", "5104073 3 18408886213375452234", "537710 114 18411140220797415768", "633830 44 17914899734141304869", "69090 78 18410008814884606107", "7097593 13 18115855322724452402", "7364860 26 18198343949199593222", "77492 1 17967531302884391350", "9709674 26 18343026587985279758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34784, 10, -2 }, { 826, 10, -2 }, { 217, 10, -2 }, { 84, 10, -2 }, { 332, 10, -2 }, { 68, 10, -2 }, { -1, 10, -2 }, { -229, 10, -2 }, { -98, 10, -2 }, { -146, 10, -2 }, { 9, 10, -2 }, { 73, 10, -2 }, { -2, 10, -2 }, { -65, 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 { 760795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1871, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.47", "11 0.09", "12 -0.14", "13 0.09", "14 0.47", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.84", "5 0.37", "6 0.37", "7 0.11", "8 0.28", "9 0.28" } }, { 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 { 22, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 1 4 5 6 8 9 rings", "6 11 13 15 16 17 18 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }