PC-Compounds ::= { { id { id cid 68297585 }, 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, 32, 33, 34, 35, 36, 37 }, element { br, s, o, n, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 10, 12, 7, 9, 10, 13, 6, 7, 22, 23, 11, 24, 25, 26, 27, 10, 14, 15, 16, 17, 28, 29, 13, 18, 19, 16, 30, 17, 31, 32, 33, 20, 34, 21, 35, 21, 36, 37 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, 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, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 90628, 10, -4 }, { -31724, 10, -4 }, { 33721, 10, -4 }, { -26913, 10, -4 }, { 55816, 10, -4 }, { 65392, 10, -4 }, { 42257, 10, -4 }, { -7115, 10, -4 }, { 20267, 10, -4 }, { -21273, 10, -4 }, { 78926, 10, -4 }, { -45195, 10, -4 }, { -40634, 10, -4 }, { -166, 10, -3 }, { 1123, 10, -4 }, { 1203, 10, -3 }, { 14813, 10, -4 }, { -58818, 10, -4 }, { -50063, 10, -4 }, { -67939, 10, -4 }, { -6364, 10, -3 }, { 54394, 10, -4 }, { 60201, 10, -4 }, { 61015, 10, -4 }, { 66591, 10, -4 }, { 38133, 10, -4 }, { 43515, 10, -4 }, { 78151, 10, -4 }, { 8394, 10, -3 }, { -7451, 10, -4 }, { -2913, 10, -4 }, { 16244, 10, -4 }, { 20823, 10, -4 }, { -62247, 10, -4 }, { -46813, 10, -4 }, { -78531, 10, -4 }, { -70879, 10, -4 } }, y { { 19641, 10, -4 }, { -15248, 10, -4 }, { -11948, 10, -4 }, { 9684, 10, -4 }, { -4034, 10, -4 }, { 7915, 10, -4 }, { -607, 10, -4 }, { -4627, 10, -4 }, { -9526, 10, -4 }, { -2096, 10, -4 }, { 4083, 10, -4 }, { -449, 10, -3 }, { 8474, 10, -4 }, { -16226, 10, -4 }, { 4521, 10, -4 }, { -18676, 10, -4 }, { 2071, 10, -4 }, { -732, 10, -3 }, { 18958, 10, -4 }, { 3237, 10, -4 }, { 16214, 10, -4 }, { -7643, 10, -4 }, { -1243, 10, -3 }, { 16132, 10, -4 }, { 11586, 10, -4 }, { 7794, 10, -4 }, { 2453, 10, -4 }, { 615, 10, -4 }, { -3525, 10, -4 }, { -23611, 10, -4 }, { 13583, 10, -4 }, { -27698, 10, -4 }, { 9298, 10, -4 }, { -17427, 10, -4 }, { 29133, 10, -4 }, { 1263, 10, -4 }, { 24299, 10, -4 } }, z { { 673, 10, -3 }, { 2746, 10, -4 }, { -4734, 10, -4 }, { -1779, 10, -4 }, { 822, 10, -4 }, { 733, 10, -4 }, { -5227, 10, -4 }, { -1559, 10, -4 }, { -367, 10, -3 }, { -473, 10, -4 }, { 6481, 10, -4 }, { 243, 10, -3 }, { -14, 10, -3 }, { 3945, 10, -4 }, { -812, 10, -3 }, { 289, 10, -3 }, { -9175, 10, -4 }, { 4322, 10, -4 }, { -838, 10, -4 }, { 3581, 10, -4 }, { 1035, 10, -4 }, { 11087, 10, -4 }, { -4717, 10, -4 }, { 654, 10, -3 }, { -9536, 10, -4 }, { 514, 10, -4 }, { -15679, 10, -4 }, { 16822, 10, -4 }, { 437, 10, -4 }, { 9403, 10, -4 }, { -12573, 10, -4 }, { 7241, 10, -4 }, { -14614, 10, -4 }, { 6313, 10, -4 }, { -282, 10, -3 }, { 5015, 10, -4 }, { 495, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412237100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 533426, 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 { 30518, 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 { "10 15 18333731330011626560", "106641 1 18040716995704588184", "10835480 77 18338795603239107277", "11315181 36 17989208140709310217", "12236239 1 18336830797461273711", "12741549 16 15647053772820352391", "12838862 33 18114451306684250261", "13073987 5 18188495658040827523", "13288520 33 9439400225296073635", "13403585 85 18410012117978525709", "13533116 47 14548465670303018726", "13540713 5 16952551331838293654", "13668630 136 7925916989437185840", "13685833 64 11169912784565253086", "14123256 10 12751239203520042116", "14251764 18 17968096439060412964", "14556957 393 15266793212218831176", "14598715 104 18341599396212592344", "14729087 3 18411698777014994024", "14849402 71 18338801220898477456", "15048467 5 18343582932547531066", "15461852 350 17704067438531979165", "15690457 1 13045942426152341392", "15706992 2 18059869384311692784", "15716309 27 13118004409367023802", "16989713 51 17201911759417760711", "17093844 174 18186239524810732497", "18006028 8 12468637231659821342", "20281389 69 18335138670466863028", "20554085 129 17774708815415042186", "20735858 18 17748827414917681546", "21033648 29 18058433474714977280", "21130935 74 18261675870008774266", "21150785 3 14333407857230072528", "21267235 1 18188788175658154271", "21304253 13 18334857251504757844", "22224240 67 18187081763312587826", "23035841 295 10087640390357136311", "23402539 116 18410575068374838151", "23559900 14 18411416220518966737", "23576562 1 14907315585872005216", "246663 6 12251899283790138728", "24771293 8 18408323311226255764", "28498 318 7853579006526780392", "2916195 48 18412262835185814440", "300161 21 18187646856644463927", "33532 11 10881394340752222024", "34797466 226 17704079481926225478", "3545911 37 18336551534360916127", "4073 2 18259991500384884354", "465052 167 11458426830485332474", "5104073 3 18042694910033741859", "559249 180 9223227438929507609", "5758199 1 18333169471011696386", "59682541 35 18334297603742143176", "636775 72 18341895143803750361", "6438161 24 10375878455661201756", "67856867 119 18187373181064891965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43111, 10, -2 }, { 2361, 10, -2 }, { 184, 10, -2 }, { 8, 10, -1 }, { 3822, 10, -2 }, { 2, 10, -1 }, { -2, 10, -2 }, { 1473, 10, -2 }, { 606, 10, -2 }, { -22, 10, -2 }, { 21, 10, -2 }, { 41, 10, -2 }, { 3, 10, -2 }, { 89, 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 { 89723, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 252, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 3, 13, 20, 19, 23, 10, 6, 17, 5, 8, 4, 21, 25, 9, 12, 7, 2, 11, 31, 14, 15, 33, 28, 30, 22, 18, 26, 29, 24, 27, 32 } } } } }, 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 -0.23", "10 0.33", "11 0.23", "12 0.04", "13 0.23", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "7 0.28", "8 0.05", "9 0.08" } }, { 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 { 6, 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 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 2 4 10 12 13 rings", "6 12 13 18 19 20 21 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 } } }