PC-Compounds ::= { { id { id cid 67231173 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20 }, aid2 { 7, 4, 7, 8, 5, 6, 5, 10, 11, 7, 9, 16, 21, 22, 14, 15, 12, 23, 13, 24, 13, 25, 26, 17, 27, 18, 28, 20, 29, 19, 30, 19, 31, 32, 33, 34 }, order { double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 7035, 10, -4 }, { -13232, 10, -4 }, { 2471, 10, -4 }, { -19556, 10, -4 }, { -11472, 10, -4 }, { 8363, 10, -4 }, { 65, 10, -3 }, { -21356, 10, -4 }, { 2312, 10, -3 }, { -3351, 10, -3 }, { -17398, 10, -4 }, { -39302, 10, -4 }, { -31247, 10, -4 }, { 2908, 10, -3 }, { 31056, 10, -4 }, { -27662, 10, -4 }, { 42979, 10, -4 }, { 44954, 10, -4 }, { 50916, 10, -4 }, { -25888, 10, -4 }, { -28876, 10, -4 }, { -15067, 10, -4 }, { -40321, 10, -4 }, { -11185, 10, -4 }, { -50106, 10, -4 }, { -35723, 10, -4 }, { 23016, 10, -4 }, { 2654, 10, -3 }, { -34276, 10, -4 }, { 47621, 10, -4 }, { 51135, 10, -4 }, { 61737, 10, -4 }, { -30825, 10, -4 }, { -19526, 10, -4 } }, y { { 19589, 10, -4 }, { 862, 10, -3 }, { -13849, 10, -4 }, { -3734, 10, -4 }, { -14724, 10, -4 }, { -2626, 10, -4 }, { 9706, 10, -4 }, { 20213, 10, -4 }, { -2001, 10, -4 }, { -5309, 10, -4 }, { -27092, 10, -4 }, { -17668, 10, -4 }, { -28572, 10, -4 }, { 6975, 10, -4 }, { -1038, 10, -3 }, { 25677, 10, -4 }, { 7571, 10, -4 }, { -9785, 10, -4 }, { -809, 10, -4 }, { 38197, 10, -4 }, { 17428, 10, -4 }, { 2781, 10, -3 }, { 2733, 10, -4 }, { -35678, 10, -4 }, { -18774, 10, -4 }, { -382, 10, -2 }, { 13524, 10, -4 }, { -17395, 10, -4 }, { 19371, 10, -4 }, { 14551, 10, -4 }, { -16304, 10, -4 }, { -347, 10, -4 }, { 41623, 10, -4 }, { 45208, 10, -4 } }, z { { 8519, 10, -4 }, { 4961, 10, -4 }, { -1752, 10, -4 }, { 1876, 10, -4 }, { -1234, 10, -4 }, { 879, 10, -4 }, { 51, 10, -2 }, { 8472, 10, -4 }, { -226, 10, -4 }, { 1979, 10, -4 }, { -4156, 10, -4 }, { -952, 10, -4 }, { -401, 10, -3 }, { -9083, 10, -4 }, { 7606, 10, -4 }, { -3901, 10, -4 }, { -10111, 10, -4 }, { 658, 10, -3 }, { -2279, 10, -4 }, { -827, 10, -3 }, { 15934, 10, -4 }, { 13261, 10, -4 }, { 4552, 10, -4 }, { -6605, 10, -4 }, { -777, 10, -4 }, { -6282, 10, -4 }, { -15286, 10, -4 }, { 14573, 10, -4 }, { -9768, 10, -4 }, { -17016, 10, -4 }, { 12683, 10, -4 }, { -3078, 10, -4 }, { -17298, 10, -4 }, { -2981, 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 "0401DDC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620496, 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 { 30476, 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 18261387811199911938", "10319926 262 18199444633938666634", "10411042 1 18123468543025107631", "10493431 412 18057338193023794137", "10616163 171 18413111666932422278", "11045515 52 17969219109088701813", "11578080 2 17898820622268398340", "11833330 49 18336259149877389561", "12107183 9 17829319191038334130", "12173636 292 18337948974573917285", "12236239 1 18259985994420868078", "12403814 3 18334306344454563289", "12500047 106 18267578023020231784", "12553582 1 18268425905172586451", "12714826 92 18202003252244203530", "12788726 201 18335132103193206531", "13140716 1 18198909304271221651", "13583140 156 17845637193450923234", "138480 1 16105012094812386733", "14251751 93 18261111816216394337", "14508225 48 18268699683957877477", "14790565 3 18054237527089159569", "16752209 62 18340190930306599147", "16945 1 18342173388605487483", "17492 89 18409168779733791602", "17804303 29 18201721811764563243", "200 152 18187926231034286490", "20510252 161 18273219676921405330", "20739085 24 17979377548684107723", "21029758 27 18266186217583134483", "21267235 1 18340216300668256706", "21285901 2 18131082536551070631", "21339142 126 18410576197582029963", "21524375 3 18044377119574248937", "22182313 1 18126863594349642887", "22907989 373 18335974320626179933", "2297311 6 18130241444436282630", "2334 1 17838050769103567803", "23402539 116 18272366507934049143", "23557571 272 18059863852836640878", "23559900 14 17986395495492301742", "23598291 2 17967816007687012598", "2748010 2 17982185426324153151", "3091708 16 9060099538387753681", "335352 9 18342459270566745159", "350125 39 18411704266495265321", "352729 6 17982731870433367603", "394222 165 17538282834994484609", "4214541 1 18411420583878353826", "474 4 17460043005534076484", "559249 180 18263640659313074082", "573450 72 18335412444604220050", "58779409 54 18341881988022451509", "603831 33 18260546762056182042", "633830 44 17023480638003907056", "68521 5 18411701019146093743", "7164475 11 18409448094309472422", "9709674 26 18200882785935668934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39576, 10, -2 }, { 861, 10, -2 }, { 348, 10, -2 }, { 91, 10, -2 }, { 913, 10, -2 }, { 187, 10, -2 }, { -2, 10, -2 }, { -135, 10, -2 }, { -89, 10, -2 }, { -549, 10, -2 }, { -71, 10, -2 }, { 31, 10, -2 }, { 25, 10, -2 }, { -52, 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 { 86453, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 213, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 9, 5, 2, 3, 7, 6, 4 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.29", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.3", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.63", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.12", "5 0.18", "6 0.36", "7 0.63", "8 0.44", "9 0.09" } }, { 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 { "6", "1 1 acceptor", "1 20 hydrophobe", "1 3 acceptor", "6 2 3 4 5 6 7 rings", "6 4 5 10 11 12 13 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }