PC-Compounds ::= { { id { id cid 162464 }, 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, 38, 39, 40, 41 }, element { o, o, o, o, o, o, o, c, 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, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 10, 15, 23, 17, 24, 11, 31, 12, 20, 25, 22, 38, 9, 11, 12, 14, 13, 16, 15, 16, 18, 19, 17, 26, 17, 27, 20, 28, 21, 29, 22, 22, 30, 32, 33, 34, 35, 36, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 2356, 10, -4 }, { -52839, 10, -4 }, { -39358, 10, -4 }, { -39002, 10, -4 }, { -15548, 10, -4 }, { 49019, 10, -4 }, { 65495, 10, -4 }, { -18092, 10, -4 }, { -11327, 10, -4 }, { 9753, 10, -4 }, { -3205, 10, -3 }, { -10275, 10, -4 }, { 24361, 10, -4 }, { -18505, 10, -4 }, { -39203, 10, -4 }, { 4409, 10, -4 }, { -32447, 10, -4 }, { 29933, 10, -4 }, { 32675, 10, -4 }, { 43735, 10, -4 }, { 46474, 10, -4 }, { 52005, 10, -4 }, { -59669, 10, -4 }, { -4227, 10, -3 }, { 50371, 10, -4 }, { -13255, 10, -4 }, { 10212, 10, -4 }, { 23677, 10, -4 }, { 28744, 10, -4 }, { 52801, 10, -4 }, { -32967, 10, -4 }, { -57015, 10, -4 }, { -70422, 10, -4 }, { -57336, 10, -4 }, { -484, 10, -2 }, { -33015, 10, -4 }, { -47875, 10, -4 }, { 69586, 10, -4 }, { 56974, 10, -4 }, { 40574, 10, -4 }, { 5479, 10, -3 } }, y { { -3475, 10, -4 }, { -2105, 10, -4 }, { -25902, 10, -4 }, { 21203, 10, -4 }, { 32606, 10, -4 }, { -19905, 10, -4 }, { 469, 10, -4 }, { 9382, 10, -4 }, { -2631, 10, -4 }, { 8155, 10, -4 }, { 9645, 10, -4 }, { 21725, 10, -4 }, { 6104, 10, -4 }, { -14484, 10, -4 }, { -2225, 10, -4 }, { 20293, 10, -4 }, { -14263, 10, -4 }, { -6058, 10, -4 }, { 16323, 10, -4 }, { -7988, 10, -4 }, { 14393, 10, -4 }, { 2238, 10, -4 }, { -117, 10, -4 }, { -33363, 10, -4 }, { -30021, 10, -4 }, { -23867, 10, -4 }, { 29328, 10, -4 }, { -14131, 10, -4 }, { 25852, 10, -4 }, { 22423, 10, -4 }, { 28726, 10, -4 }, { 9562, 10, -4 }, { -221, 10, -4 }, { -8172, 10, -4 }, { -27461, 10, -4 }, { -36486, 10, -4 }, { -42295, 10, -4 }, { 8587, 10, -4 }, { -26648, 10, -4 }, { -32734, 10, -4 }, { -38864, 10, -4 } }, z { { -1255, 10, -4 }, { 545, 10, -4 }, { -3519, 10, -4 }, { 3756, 10, -4 }, { 4863, 10, -4 }, { 6947, 10, -4 }, { -2327, 10, -4 }, { 1313, 10, -4 }, { -739, 10, -4 }, { 25, 10, -3 }, { 1754, 10, -4 }, { 3009, 10, -4 }, { -414, 10, -4 }, { -2364, 10, -4 }, { 122, 10, -4 }, { 2343, 10, -4 }, { -1933, 10, -4 }, { 3612, 10, -4 }, { -5066, 10, -4 }, { 2991, 10, -4 }, { -5687, 10, -4 }, { -166, 10, -3 }, { -11806, 10, -4 }, { 8279, 10, -4 }, { -3016, 10, -4 }, { -3967, 10, -4 }, { 3796, 10, -4 }, { 7358, 10, -4 }, { -8506, 10, -4 }, { -9378, 10, -4 }, { 4695, 10, -4 }, { -16175, 10, -4 }, { -9828, 10, -4 }, { -1884, 10, -3 }, { 15162, 10, -4 }, { 13222, 10, -4 }, { 5388, 10, -4 }, { -5786, 10, -4 }, { -11067, 10, -4 }, { -7075, 10, -4 }, { 1657, 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 "00027AA000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1080844, 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 { 50781, 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 { "10411042 1 18124033688065116995", "10595046 47 18336549412599625140", "10616163 171 18412829083848458782", "10906281 52 18200609025120823461", "11045515 52 18113334236677047013", "11315181 36 18335704974668683040", "12107183 9 17833833768522790520", "12236239 1 18113618997192325725", "12760667 363 18343017761869307415", "12788726 201 18337386054711504745", "13140716 1 18343025531739829593", "13167823 11 18409166619243175186", "13288520 33 18413390951290753909", "13533116 47 18412823560726107986", "13540713 4 17977652432552434697", "13862211 1 18343297068251342165", "14341114 176 18410297965305601774", "14420673 8 18053387591937344182", "14790565 3 17764877896782342705", "15042514 8 18411142411810758241", "15183329 4 18409445882042482327", "15196674 1 18411137996304809384", "15250474 111 18335696101335036018", "15352361 1 18411418444451942474", "17492 89 18410858742174947998", "17857418 61 18411415111916029858", "1813 80 17458351805983453148", "18681886 176 18339923818665825352", "19958102 18 18189044314058043807", "200 152 18410290302614668128", "21033648 29 14404905743534833866", "21236236 1 18271243833706056945", "21267235 1 18410864277732956761", "221490 88 18120376712005759049", "22950370 63 18338239370186827147", "23402539 116 18341328976243584141", "23522609 53 18055945227518720097", "23559900 14 18339634658990614329", "3004659 81 18259981596062906284", "314194 84 18196092376612992591", "335352 9 18411979183541770029", "4073 2 18114467863577649466", "4214541 1 18410575076200121668", "5104073 3 18343302574141109392", "559249 180 18338793390992897731", "59755656 215 18411136909340798607", "67856867 119 18335701689456876332", "70251023 43 17691676102340567735", "7970288 3 18124311868306682743", "9709674 26 18341901731855489310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4734, 10, -1 }, { 1407, 10, -2 }, { 321, 10, -2 }, { 77, 10, -2 }, { 657, 10, -2 }, { 12, 10, -1 }, { 5, 10, -2 }, { 628, 10, -2 }, { 172, 10, -2 }, { -104, 10, -2 }, { -51, 10, -2 }, { -31, 10, -2 }, { 6, 10, -2 }, { -26, 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 { 1039749, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2564, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 4, 1, 7, 5, 8, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.16", "10 0.05", "11 0.08", "12 0.47", "13 0.03", "14 -0.15", "15 0.08", "16 -0.14", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.45", "38 0.45", "4 -0.53", "5 -0.57", "6 -0.36", "7 -0.53", "8 0.09", "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 { 4, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 12 16 rings", "6 13 18 19 20 21 22 rings", "6 8 9 11 14 15 17 rings" } } }, count { heavy-atom 25, 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 25 } } }